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 1ep9_1_A DATA FIRST_RESID 35 DATA SEQUENCE VQLKGRDLLT LKNFTGEEIK YMLWLSADLK FRIKQKGEYL PLLQGKSLGM DATA SEQUENCE IFEKRSTRTR LSTETGFALL GGHPCFLTTQ DIHLGVNESL TDTARVLSSM DATA SEQUENCE ADAVLARVYK QSDLDTLAKE ASIPIINGLS DLYHPIQILA DYLTLQEHYS DATA SEQUENCE SLKGLTLSWI GDGNNILHSI MMSAAKFGMH LQAATPKGYE PDASVTKLAE DATA SEQUENCE QYAKENGTKL LLTNDPLEAA HGGNVLITDT WISMGREEEK KKRLQAFQGY DATA SEQUENCE QVTMKTAKVA ASDWTFLHCL PRKPEEVDDE VFYSPRSLVF PEAENRKWTI DATA SEQUENCE MAVMVSLLTD YSPQLQKPKF 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 35 V HA 0.000 nan 4.120 nan 0.000 0.244 35 V C 0.000 175.940 176.094 -0.257 0.000 1.182 35 V CA 0.000 62.179 62.300 -0.202 0.000 1.235 35 V CB 0.000 31.641 31.823 -0.303 0.000 1.184 36 Q N 4.192 123.893 119.800 -0.164 0.000 2.397 36 Q HA 0.592 4.940 4.340 0.013 0.000 0.260 36 Q C -0.055 175.903 176.000 -0.070 0.000 1.002 36 Q CA -0.320 55.410 55.803 -0.121 0.000 0.716 36 Q CB 1.958 30.647 28.738 -0.081 0.000 1.258 36 Q HN 0.738 nan 8.270 nan 0.000 0.477 37 L N 0.765 121.962 121.223 -0.043 0.000 2.731 37 L HA 0.279 4.627 4.340 0.013 0.000 0.240 37 L C 0.666 177.580 176.870 0.073 0.000 1.120 37 L CA -0.103 54.772 54.840 0.059 0.000 0.913 37 L CB 0.401 42.552 42.059 0.153 0.000 1.213 37 L HN 0.354 nan 8.230 nan 0.000 0.515 38 K N 1.196 121.620 120.400 0.041 0.000 2.447 38 K HA 0.189 4.517 4.320 0.013 0.000 0.281 38 K C 1.120 177.747 176.600 0.045 0.000 1.031 38 K CA 1.070 57.388 56.287 0.052 0.000 1.019 38 K CB 0.441 32.962 32.500 0.035 0.000 0.918 38 K HN 0.220 nan 8.250 nan 0.000 0.476 39 G N 3.578 112.413 108.800 0.058 0.000 2.217 39 G HA2 -0.280 3.688 3.960 0.013 0.000 0.246 39 G HA3 -0.280 3.688 3.960 0.013 0.000 0.246 39 G C 0.110 175.042 174.900 0.053 0.000 0.990 39 G CA -0.033 45.096 45.100 0.049 0.000 0.627 39 G HN 0.648 nan 8.290 nan 0.000 0.522 40 R N 1.074 121.616 120.500 0.069 0.000 2.679 40 R HA 0.410 4.758 4.340 0.013 0.000 0.269 40 R C -0.253 176.120 176.300 0.121 0.000 1.076 40 R CA -0.128 56.019 56.100 0.080 0.000 1.160 40 R CB 0.382 30.741 30.300 0.098 0.000 1.054 40 R HN 0.268 nan 8.270 nan 0.000 0.507 41 D N 1.116 121.586 120.400 0.115 0.000 2.348 41 D HA 0.216 4.863 4.640 0.013 0.000 0.249 41 D C -0.323 176.127 176.300 0.250 0.000 1.110 41 D CA -0.221 53.859 54.000 0.133 0.000 0.967 41 D CB 1.247 42.100 40.800 0.088 0.000 1.139 41 D HN 0.201 nan 8.370 nan 0.000 0.466 42 L N 2.021 123.356 121.223 0.187 0.000 2.462 42 L HA 0.202 4.550 4.340 0.013 0.000 0.255 42 L C 0.402 177.332 176.870 0.100 0.000 1.076 42 L CA -0.257 54.693 54.840 0.184 0.000 0.920 42 L CB 0.235 42.292 42.059 -0.003 0.000 1.214 42 L HN 0.265 nan 8.230 nan 0.000 0.472 43 L N 1.207 122.510 121.223 0.133 0.000 2.298 43 L HA 0.271 4.619 4.340 0.013 0.000 0.209 43 L C 0.771 177.659 176.870 0.030 0.000 1.084 43 L CA 0.593 55.481 54.840 0.080 0.000 0.816 43 L CB 0.344 42.453 42.059 0.083 0.000 0.967 43 L HN 0.543 nan 8.230 nan 0.000 0.460 44 T N -1.888 112.656 114.554 -0.016 0.000 2.957 44 T HA 0.268 4.625 4.350 0.013 0.000 0.336 44 T C -0.134 174.549 174.700 -0.029 0.000 1.462 44 T CA -0.595 61.364 62.100 -0.234 0.000 1.073 44 T CB 1.374 69.773 68.868 -0.782 0.000 1.319 44 T HN -0.211 nan 8.240 nan 0.000 0.485 45 L N 3.312 124.475 121.223 -0.100 0.000 2.465 45 L HA 0.184 4.532 4.340 0.013 0.000 0.224 45 L C 2.405 179.348 176.870 0.123 0.000 1.145 45 L CA 1.646 56.502 54.840 0.027 0.000 0.834 45 L CB -0.827 41.199 42.059 -0.055 0.000 0.944 45 L HN 0.832 nan 8.230 nan 0.000 0.451 46 K N -1.443 118.973 120.400 0.027 0.000 2.211 46 K HA -0.094 4.234 4.320 0.013 0.000 0.203 46 K C 1.350 178.021 176.600 0.119 0.000 1.050 46 K CA 1.357 57.714 56.287 0.116 0.000 0.945 46 K CB -0.242 32.303 32.500 0.075 0.000 0.732 46 K HN 0.184 nan 8.250 nan 0.000 0.451 47 N N -0.096 118.661 118.700 0.095 0.000 2.461 47 N HA 0.036 4.783 4.740 0.013 0.000 0.188 47 N C -0.821 174.516 175.510 -0.288 0.000 1.134 47 N CA 0.478 53.477 53.050 -0.084 0.000 0.878 47 N CB 0.115 38.503 38.487 -0.166 0.000 0.972 47 N HN 0.129 nan 8.380 nan 0.000 0.456 48 F N 0.607 120.530 119.950 -0.044 0.000 2.458 48 F HA 0.234 4.769 4.527 0.013 0.000 0.336 48 F C 1.141 176.886 175.800 -0.091 0.000 1.114 48 F CA -1.179 56.791 58.000 -0.050 0.000 0.987 48 F CB 1.165 40.147 39.000 -0.031 0.000 1.130 48 F HN -0.240 nan 8.300 nan 0.000 0.458 49 T N -0.899 113.680 114.554 0.041 0.000 2.788 49 T HA 0.324 4.682 4.350 0.013 0.000 0.287 49 T C 1.413 176.060 174.700 -0.088 0.000 1.007 49 T CA -0.169 61.900 62.100 -0.051 0.000 1.005 49 T CB 1.282 70.115 68.868 -0.058 0.000 1.012 49 T HN 0.715 nan 8.240 nan 0.000 0.530 50 G N 0.171 108.849 108.800 -0.203 0.000 2.476 50 G HA2 -0.243 3.724 3.960 0.013 0.000 0.218 50 G HA3 -0.243 3.724 3.960 0.013 0.000 0.218 50 G C 1.383 176.069 174.900 -0.355 0.000 1.164 50 G CA 1.040 45.904 45.100 -0.392 0.000 0.768 50 G HN 0.796 nan 8.290 nan 0.000 0.560 51 E N 0.742 120.837 120.200 -0.175 0.000 2.077 51 E HA -0.076 4.281 4.350 0.013 0.000 0.193 51 E C 2.495 179.115 176.600 0.034 0.000 0.989 51 E CA 1.375 57.733 56.400 -0.069 0.000 0.800 51 E CB -0.252 29.432 29.700 -0.027 0.000 0.746 51 E HN 0.645 nan 8.360 nan 0.000 0.452 52 E N -0.289 119.949 120.200 0.064 0.000 2.077 52 E HA -0.155 4.203 4.350 0.013 0.000 0.193 52 E C 2.204 178.932 176.600 0.213 0.000 0.989 52 E CA 1.274 57.787 56.400 0.188 0.000 0.800 52 E CB -0.179 29.687 29.700 0.275 0.000 0.746 52 E HN 0.357 nan 8.360 nan 0.000 0.452 53 I N 1.082 121.717 120.570 0.108 0.000 2.315 53 I HA -0.232 3.946 4.170 0.013 0.000 0.248 53 I C 2.225 178.415 176.117 0.121 0.000 1.117 53 I CA 1.014 62.381 61.300 0.112 0.000 1.404 53 I CB -0.207 37.901 38.000 0.180 0.000 1.071 53 I HN -0.002 nan 8.210 nan 0.000 0.419 54 K N 0.171 120.521 120.400 -0.083 0.000 2.097 54 K HA -0.232 4.096 4.320 0.013 0.000 0.206 54 K C 2.196 178.901 176.600 0.174 0.000 1.049 54 K CA 1.579 57.722 56.287 -0.240 0.000 0.933 54 K CB -0.312 31.949 32.500 -0.398 0.000 0.717 54 K HN 0.254 nan 8.250 nan 0.000 0.442 55 Y N 1.451 121.863 120.300 0.187 0.000 2.145 55 Y HA -0.196 4.362 4.550 0.013 0.000 0.286 55 Y C 2.028 178.070 175.900 0.237 0.000 1.145 55 Y CA 1.575 59.858 58.100 0.306 0.000 1.148 55 Y CB -0.100 38.469 38.460 0.182 0.000 0.981 55 Y HN -0.043 nan 8.280 nan 0.000 0.507 56 M N -0.512 119.170 119.600 0.137 0.000 2.149 56 M HA -0.240 4.248 4.480 0.013 0.000 0.261 56 M C 2.075 178.415 176.300 0.066 0.000 1.064 56 M CA 1.628 56.950 55.300 0.037 0.000 1.102 56 M CB -0.485 32.152 32.600 0.062 0.000 1.369 56 M HN 0.319 nan 8.290 nan 0.000 0.408 57 L N -1.541 119.783 121.223 0.169 0.000 2.156 57 L HA -0.184 4.164 4.340 0.013 0.000 0.208 57 L C 2.419 179.528 176.870 0.399 0.000 1.095 57 L CA 0.733 55.737 54.840 0.274 0.000 0.770 57 L CB -0.721 41.532 42.059 0.324 0.000 0.914 57 L HN 0.510 nan 8.230 nan 0.000 0.439 58 W N 1.111 122.526 121.300 0.191 0.000 2.355 58 W HA -0.199 4.469 4.660 0.013 0.000 0.309 58 W C 2.226 178.725 176.519 -0.033 0.000 1.206 58 W CA 1.162 58.571 57.345 0.106 0.000 1.284 58 W CB -0.678 28.826 29.460 0.073 0.000 1.145 58 W HN 0.002 nan 8.180 nan 0.000 0.502 59 L N 0.559 121.698 121.223 -0.141 0.000 2.046 59 L HA -0.248 4.100 4.340 0.013 0.000 0.208 59 L C 2.492 179.375 176.870 0.021 0.000 1.077 59 L CA 1.972 56.684 54.840 -0.213 0.000 0.747 59 L CB -0.804 41.053 42.059 -0.337 0.000 0.896 59 L HN -0.105 nan 8.230 nan 0.000 0.432 60 S N 0.059 115.810 115.700 0.085 0.000 2.353 60 S HA -0.236 4.241 4.470 0.013 0.000 0.222 60 S C 2.073 176.757 174.600 0.140 0.000 1.035 60 S CA 1.400 59.694 58.200 0.156 0.000 1.025 60 S CB -0.418 62.889 63.200 0.179 0.000 0.902 60 S HN 0.618 nan 8.310 nan 0.000 0.440 61 A N 1.340 124.250 122.820 0.149 0.000 1.933 61 A HA -0.186 4.142 4.320 0.013 0.000 0.218 61 A C 1.887 179.537 177.584 0.110 0.000 1.175 61 A CA 2.023 54.124 52.037 0.108 0.000 0.628 61 A CB -0.861 18.224 19.000 0.142 0.000 0.814 61 A HN 0.536 nan 8.150 nan 0.000 0.444 62 D N -0.768 119.728 120.400 0.160 0.000 2.084 62 D HA -0.135 4.513 4.640 0.013 0.000 0.194 62 D C 1.711 178.096 176.300 0.142 0.000 0.990 62 D CA 1.103 55.213 54.000 0.183 0.000 0.826 62 D CB -0.134 40.756 40.800 0.150 0.000 0.971 62 D HN 0.175 nan 8.370 nan 0.000 0.453 63 L N 0.844 122.120 121.223 0.088 0.000 2.046 63 L HA -0.073 4.275 4.340 0.013 0.000 0.208 63 L C 2.305 179.112 176.870 -0.105 0.000 1.077 63 L CA 1.562 56.429 54.840 0.046 0.000 0.747 63 L CB -0.917 41.215 42.059 0.123 0.000 0.896 63 L HN 0.088 nan 8.230 nan 0.000 0.432 64 K N -1.292 118.933 120.400 -0.292 0.000 2.026 64 K HA -0.235 4.093 4.320 0.013 0.000 0.208 64 K C 2.293 178.596 176.600 -0.495 0.000 1.048 64 K CA 1.445 57.172 56.287 -0.934 0.000 0.929 64 K CB -0.316 31.628 32.500 -0.927 0.000 0.713 64 K HN 0.133 nan 8.250 nan 0.000 0.439 65 F N 2.001 121.770 119.950 -0.302 0.000 2.075 65 F HA -0.163 4.372 4.527 0.013 0.000 0.297 65 F C 2.112 177.829 175.800 -0.139 0.000 1.113 65 F CA 1.575 59.465 58.000 -0.183 0.000 1.218 65 F CB -0.177 38.768 39.000 -0.092 0.000 0.984 65 F HN -0.039 nan 8.300 nan 0.000 0.472 66 R N 0.106 120.479 120.500 -0.212 0.000 2.073 66 R HA -0.133 4.215 4.340 0.013 0.000 0.234 66 R C 2.279 178.437 176.300 -0.236 0.000 1.134 66 R CA 2.129 58.072 56.100 -0.261 0.000 0.952 66 R CB -0.517 29.751 30.300 -0.054 0.000 0.850 66 R HN 0.381 nan 8.270 nan 0.000 0.433 67 I N 0.028 120.492 120.570 -0.176 0.000 2.364 67 I HA -0.148 4.030 4.170 0.013 0.000 0.241 67 I C 2.539 178.602 176.117 -0.091 0.000 1.082 67 I CA 0.752 62.011 61.300 -0.067 0.000 1.401 67 I CB -0.171 37.893 38.000 0.107 0.000 1.126 67 I HN 0.041 nan 8.210 nan 0.000 0.429 68 K N 0.427 120.686 120.400 -0.236 0.000 2.057 68 K HA -0.168 4.160 4.320 0.013 0.000 0.206 68 K C 2.165 178.677 176.600 -0.146 0.000 1.050 68 K CA 1.293 57.490 56.287 -0.150 0.000 0.935 68 K CB 0.216 32.523 32.500 -0.322 0.000 0.715 68 K HN 0.235 nan 8.250 nan 0.000 0.439 69 Q N 0.076 119.728 119.800 -0.247 0.000 2.200 69 Q HA 0.002 4.349 4.340 0.013 0.000 0.197 69 Q C 1.610 177.435 176.000 -0.293 0.000 0.953 69 Q CA 1.071 56.730 55.803 -0.239 0.000 0.851 69 Q CB 0.095 28.689 28.738 -0.240 0.000 0.938 69 Q HN 0.211 nan 8.270 nan 0.000 0.488 70 K N 0.137 120.277 120.400 -0.433 0.000 2.418 70 K HA 0.116 4.444 4.320 0.013 0.000 0.195 70 K C 0.691 177.192 176.600 -0.165 0.000 1.035 70 K CA 0.523 56.616 56.287 -0.322 0.000 1.003 70 K CB 0.241 32.494 32.500 -0.412 0.000 0.793 70 K HN 0.383 nan 8.250 nan 0.000 0.494 71 G N 2.378 111.103 108.800 -0.126 0.000 2.198 71 G HA2 -0.291 3.676 3.960 0.013 0.000 0.260 71 G HA3 -0.291 3.676 3.960 0.013 0.000 0.260 71 G C -0.453 174.442 174.900 -0.009 0.000 1.025 71 G CA 0.143 45.216 45.100 -0.045 0.000 0.769 71 G HN 0.376 nan 8.290 nan 0.000 0.507 72 E N -1.072 119.111 120.200 -0.028 0.000 2.373 72 E HA 0.411 4.768 4.350 0.013 0.000 0.263 72 E C -0.447 176.206 176.600 0.088 0.000 1.073 72 E CA -0.678 55.730 56.400 0.012 0.000 0.894 72 E CB 0.876 30.556 29.700 -0.032 0.000 1.008 72 E HN 0.271 nan 8.360 nan 0.000 0.420 73 Y N 2.775 123.059 120.300 -0.027 0.000 2.335 73 Y HA 0.288 4.846 4.550 0.012 0.000 0.339 73 Y C -1.021 174.859 175.900 -0.033 0.000 0.987 73 Y CA -0.760 57.327 58.100 -0.022 0.000 1.140 73 Y CB 0.398 38.848 38.460 -0.016 0.000 1.173 73 Y HN 0.332 nan 8.280 nan 0.000 0.486 74 L N 9.905 130.783 121.223 -0.576 0.000 2.387 74 L HA 0.361 4.709 4.340 0.013 0.000 0.259 74 L C -2.113 174.371 176.870 -0.642 0.000 1.050 74 L CA -1.685 52.861 54.840 -0.490 0.000 0.922 74 L CB 1.388 43.255 42.059 -0.320 0.000 1.280 74 L HN 0.548 nan 8.230 nan 0.000 0.449 75 P HA 0.075 nan 4.420 nan 0.000 0.237 75 P C 1.050 178.185 177.300 -0.275 0.000 1.723 75 P CA -0.090 62.730 63.100 -0.467 0.000 0.882 75 P CB 0.199 31.721 31.700 -0.298 0.000 1.810 76 L N -0.672 120.369 121.223 -0.305 0.000 2.187 76 L HA -0.097 4.251 4.340 0.013 0.000 0.213 76 L C 1.830 178.578 176.870 -0.204 0.000 1.100 76 L CA 1.322 56.012 54.840 -0.249 0.000 0.765 76 L CB -0.450 41.404 42.059 -0.341 0.000 0.904 76 L HN 0.141 nan 8.230 nan 0.000 0.437 77 L N -0.435 120.635 121.223 -0.255 0.000 2.928 77 L HA 0.190 4.538 4.340 0.013 0.000 0.246 77 L C 0.654 177.431 176.870 -0.156 0.000 1.239 77 L CA -0.235 54.447 54.840 -0.264 0.000 1.035 77 L CB 0.067 41.784 42.059 -0.571 0.000 1.360 77 L HN 0.231 nan 8.230 nan 0.000 0.529 78 Q N 1.097 120.838 119.800 -0.099 0.000 2.311 78 Q HA 0.221 4.568 4.340 0.013 0.000 0.272 78 Q C 1.057 177.065 176.000 0.013 0.000 1.012 78 Q CA 0.950 56.739 55.803 -0.024 0.000 0.891 78 Q CB 0.742 29.471 28.738 -0.015 0.000 1.201 78 Q HN 0.471 nan 8.270 nan 0.000 0.391 79 G N 3.129 111.959 108.800 0.051 0.000 2.137 79 G HA2 -0.187 3.780 3.960 0.013 0.000 0.237 79 G HA3 -0.187 3.780 3.960 0.013 0.000 0.237 79 G C -0.469 174.485 174.900 0.091 0.000 1.002 79 G CA 0.028 45.167 45.100 0.065 0.000 0.702 79 G HN 0.491 nan 8.290 nan 0.000 0.515 80 K N 0.099 120.577 120.400 0.130 0.000 2.340 80 K HA 0.810 5.137 4.320 0.013 0.000 0.244 80 K C 0.067 176.884 176.600 0.363 0.000 0.973 80 K CA -0.075 56.337 56.287 0.209 0.000 0.828 80 K CB 2.096 34.721 32.500 0.209 0.000 1.226 80 K HN 0.685 nan 8.250 nan 0.000 0.437 81 S N 0.306 116.203 115.700 0.327 0.000 2.599 81 S HA 0.721 5.198 4.470 0.013 0.000 0.287 81 S C -1.098 173.477 174.600 -0.041 0.000 1.105 81 S CA -0.919 57.422 58.200 0.235 0.000 0.899 81 S CB 1.608 64.906 63.200 0.164 0.000 1.100 81 S HN 0.423 nan 8.310 nan 0.000 0.482 82 L N 1.364 122.337 121.223 -0.416 0.000 2.385 82 L HA 0.816 5.164 4.340 0.013 0.000 0.273 82 L C 0.022 176.727 176.870 -0.274 0.000 0.990 82 L CA -0.091 54.403 54.840 -0.577 0.000 0.821 82 L CB 1.631 42.893 42.059 -1.330 0.000 1.279 82 L HN 1.034 nan 8.230 nan 0.000 0.412 83 G N 5.604 114.307 108.800 -0.161 0.000 2.327 83 G HA2 0.486 4.454 3.960 0.013 0.000 0.302 83 G HA3 0.486 4.454 3.960 0.013 0.000 0.302 83 G C -0.497 174.349 174.900 -0.090 0.000 1.113 83 G CA -0.553 44.494 45.100 -0.088 0.000 0.921 83 G HN 0.586 nan 8.290 nan 0.000 0.425 84 M N 4.157 123.742 119.600 -0.025 0.000 2.208 84 M HA 0.324 4.811 4.480 0.013 0.000 0.352 84 M C -0.372 175.945 176.300 0.027 0.000 1.137 84 M CA -0.193 55.132 55.300 0.041 0.000 1.091 84 M CB 1.165 33.960 32.600 0.325 0.000 1.309 84 M HN 0.269 nan 8.290 nan 0.000 0.408 85 I N 2.932 123.405 120.570 -0.161 0.000 2.396 85 I HA 0.255 4.432 4.170 0.013 0.000 0.289 85 I C -0.833 175.075 176.117 -0.348 0.000 1.056 85 I CA 0.046 61.240 61.300 -0.176 0.000 1.365 85 I CB 0.397 38.308 38.000 -0.148 0.000 1.407 85 I HN 0.472 nan 8.210 nan 0.000 0.509 86 F N 5.073 124.956 119.950 -0.111 0.000 2.445 86 F HA 0.304 4.837 4.527 0.010 0.000 0.348 86 F C 1.121 176.888 175.800 -0.055 0.000 1.125 86 F CA -0.429 57.546 58.000 -0.043 0.000 0.983 86 F CB 1.441 40.496 39.000 0.090 0.000 1.198 86 F HN 0.482 nan 8.300 nan 0.000 0.436 87 E N 2.060 122.300 120.200 0.067 0.000 2.447 87 E HA 0.086 4.443 4.350 0.013 0.000 0.195 87 E C -0.099 176.551 176.600 0.084 0.000 1.028 87 E CA 0.442 56.888 56.400 0.076 0.000 0.876 87 E CB 0.582 30.331 29.700 0.081 0.000 0.885 87 E HN 0.517 nan 8.360 nan 0.000 0.500 88 K N 0.351 120.786 120.400 0.059 0.000 2.444 88 K HA 0.443 4.770 4.320 0.013 0.000 0.252 88 K C -0.554 176.124 176.600 0.130 0.000 0.993 88 K CA -0.858 55.447 56.287 0.030 0.000 0.847 88 K CB 2.053 34.468 32.500 -0.141 0.000 1.340 88 K HN -0.176 nan 8.250 nan 0.000 0.446 89 R N 0.574 121.122 120.500 0.079 0.000 2.734 89 R HA 0.179 4.526 4.340 0.013 0.000 0.266 89 R C -0.235 176.095 176.300 0.051 0.000 1.044 89 R CA 0.340 56.473 56.100 0.055 0.000 1.128 89 R CB 0.672 30.989 30.300 0.028 0.000 1.010 89 R HN 0.480 nan 8.270 nan 0.000 0.461 90 S N -0.194 115.488 115.700 -0.030 0.000 2.543 90 S HA 0.273 4.750 4.470 0.013 0.000 0.273 90 S C -0.249 174.274 174.600 -0.129 0.000 1.152 90 S CA -0.727 57.447 58.200 -0.043 0.000 0.910 90 S CB 1.926 65.121 63.200 -0.009 0.000 1.105 90 S HN 0.599 nan 8.310 nan 0.000 0.465 91 T N 3.830 118.347 114.554 -0.061 0.000 3.151 91 T HA 0.199 4.556 4.350 0.013 0.000 0.239 91 T C 1.748 176.417 174.700 -0.052 0.000 0.979 91 T CA 0.131 62.185 62.100 -0.075 0.000 1.194 91 T CB -0.214 68.636 68.868 -0.030 0.000 0.982 91 T HN 0.530 nan 8.240 nan 0.000 0.428 92 R N 1.097 121.602 120.500 0.008 0.000 2.066 92 R HA 0.003 4.350 4.340 0.013 0.000 0.232 92 R C 2.633 178.956 176.300 0.039 0.000 1.131 92 R CA 1.818 57.933 56.100 0.025 0.000 0.955 92 R CB -0.666 29.667 30.300 0.056 0.000 0.851 92 R HN 0.249 nan 8.270 nan 0.000 0.432 93 T N 0.602 115.220 114.554 0.106 0.000 2.777 93 T HA -0.151 4.207 4.350 0.013 0.000 0.266 93 T C 1.688 176.493 174.700 0.174 0.000 1.040 93 T CA 1.506 63.720 62.100 0.190 0.000 1.141 93 T CB -0.193 68.873 68.868 0.330 0.000 0.868 93 T HN 0.135 nan 8.240 nan 0.000 0.444 94 R N 1.389 121.888 120.500 -0.003 0.000 2.082 94 R HA 0.020 4.367 4.340 0.013 0.000 0.234 94 R C 2.251 178.464 176.300 -0.145 0.000 1.136 94 R CA 1.648 57.599 56.100 -0.248 0.000 0.935 94 R CB -1.142 28.821 30.300 -0.562 0.000 0.842 94 R HN 0.373 nan 8.270 nan 0.000 0.430 95 L N 0.470 121.611 121.223 -0.137 0.000 2.017 95 L HA -0.168 4.179 4.340 0.013 0.000 0.208 95 L C 2.548 179.368 176.870 -0.082 0.000 1.073 95 L CA 1.813 56.584 54.840 -0.115 0.000 0.745 95 L CB -0.554 41.444 42.059 -0.101 0.000 0.894 95 L HN 0.482 nan 8.230 nan 0.000 0.432 96 S N -1.808 113.856 115.700 -0.059 0.000 2.368 96 S HA -0.174 4.304 4.470 0.013 0.000 0.225 96 S C 1.887 176.464 174.600 -0.038 0.000 1.030 96 S CA 1.658 59.811 58.200 -0.078 0.000 0.999 96 S CB -0.761 62.403 63.200 -0.059 0.000 0.844 96 S HN 0.348 nan 8.310 nan 0.000 0.459 97 T N 1.809 116.381 114.554 0.029 0.000 2.770 97 T HA 0.003 4.361 4.350 0.013 0.000 0.263 97 T C 1.808 176.556 174.700 0.080 0.000 1.039 97 T CA 1.417 63.567 62.100 0.083 0.000 1.142 97 T CB -0.322 68.630 68.868 0.141 0.000 0.868 97 T HN 0.624 nan 8.240 nan 0.000 0.435 98 E N 0.675 120.890 120.200 0.026 0.000 2.028 98 E HA -0.154 4.204 4.350 0.013 0.000 0.191 98 E C 2.492 179.096 176.600 0.005 0.000 0.988 98 E CA 1.663 58.064 56.400 0.000 0.000 0.799 98 E CB -0.062 29.595 29.700 -0.072 0.000 0.755 98 E HN 0.609 nan 8.360 nan 0.000 0.447 99 T N -2.192 112.339 114.554 -0.038 0.000 2.867 99 T HA -0.047 4.311 4.350 0.013 0.000 0.268 99 T C 1.936 176.608 174.700 -0.048 0.000 1.057 99 T CA 1.118 63.189 62.100 -0.049 0.000 1.136 99 T CB -0.601 68.214 68.868 -0.089 0.000 0.874 99 T HN 0.226 nan 8.240 nan 0.000 0.466 100 G N -0.028 108.736 108.800 -0.060 0.000 2.402 100 G HA2 -0.035 3.933 3.960 0.013 0.000 0.216 100 G HA3 -0.035 3.933 3.960 0.013 0.000 0.216 100 G C 1.252 176.153 174.900 0.002 0.000 1.162 100 G CA 0.361 45.416 45.100 -0.075 0.000 0.777 100 G HN 0.461 nan 8.290 nan 0.000 0.539 101 F N 2.133 122.051 119.950 -0.053 0.000 2.134 101 F HA 0.085 4.621 4.527 0.015 0.000 0.299 101 F C 2.856 178.642 175.800 -0.024 0.000 1.097 101 F CA 1.282 59.263 58.000 -0.033 0.000 1.264 101 F CB -0.056 38.928 39.000 -0.028 0.000 1.001 101 F HN 0.223 nan 8.300 nan 0.000 0.479 102 A N -0.337 122.569 122.820 0.142 0.000 1.930 102 A HA -0.156 4.172 4.320 0.013 0.000 0.217 102 A C 2.013 179.632 177.584 0.057 0.000 1.175 102 A CA 1.444 53.536 52.037 0.091 0.000 0.627 102 A CB -1.129 17.913 19.000 0.069 0.000 0.815 102 A HN 0.406 nan 8.150 nan 0.000 0.443 103 L N -0.450 120.791 121.223 0.029 0.000 2.265 103 L HA -0.009 4.338 4.340 0.013 0.000 0.215 103 L C 1.639 178.508 176.870 -0.002 0.000 1.117 103 L CA 1.461 56.337 54.840 0.059 0.000 0.782 103 L CB -0.329 41.739 42.059 0.016 0.000 0.914 103 L HN 0.392 nan 8.230 nan 0.000 0.441 104 L N -0.995 120.153 121.223 -0.126 0.000 2.629 104 L HA 0.318 4.666 4.340 0.013 0.000 0.230 104 L C 1.431 178.161 176.870 -0.233 0.000 1.151 104 L CA 0.480 55.169 54.840 -0.252 0.000 0.924 104 L CB -0.512 41.356 42.059 -0.318 0.000 1.137 104 L HN 0.440 nan 8.230 nan 0.000 0.457 105 G N -0.206 108.549 108.800 -0.075 0.000 2.157 105 G HA2 -0.211 3.757 3.960 0.013 0.000 0.248 105 G HA3 -0.211 3.757 3.960 0.013 0.000 0.248 105 G C 0.460 175.375 174.900 0.024 0.000 0.979 105 G CA -0.183 44.933 45.100 0.026 0.000 0.650 105 G HN 0.513 nan 8.290 nan 0.000 0.529 106 G N -1.157 107.618 108.800 -0.041 0.000 2.462 106 G HA2 0.575 4.542 3.960 0.013 0.000 0.319 106 G HA3 0.575 4.542 3.960 0.013 0.000 0.319 106 G C -0.725 174.407 174.900 0.387 0.000 1.171 106 G CA -0.353 44.821 45.100 0.123 0.000 0.920 106 G HN 0.672 nan 8.290 nan 0.000 0.499 107 H N 1.249 120.546 119.070 0.379 0.000 2.541 107 H HA 0.494 5.057 4.556 0.012 0.000 0.316 107 H C -2.206 173.221 175.328 0.165 0.000 1.043 107 H CA -1.645 54.552 56.048 0.247 0.000 1.232 107 H CB 1.909 31.754 29.762 0.139 0.000 1.406 107 H HN 0.240 nan 8.280 nan 0.000 0.469 108 P HA 0.138 nan 4.420 nan 0.000 0.290 108 P C -0.902 176.175 177.300 -0.371 0.000 1.276 108 P CA -0.503 62.374 63.100 -0.372 0.000 0.808 108 P CB 1.229 32.814 31.700 -0.191 0.000 0.966 109 C N 5.917 125.150 119.300 -0.112 0.000 2.321 109 C HA 0.477 4.945 4.460 0.013 0.000 0.323 109 C C -0.466 174.596 174.990 0.121 0.000 1.191 109 C CA -0.839 58.215 59.018 0.058 0.000 1.455 109 C CB -1.461 26.344 27.740 0.109 0.000 2.083 109 C HN 0.566 nan 8.230 nan 0.000 0.442 110 F N 7.359 127.315 119.950 0.010 0.000 2.438 110 F HA 0.622 5.152 4.527 0.005 0.000 0.360 110 F C -0.569 175.265 175.800 0.058 0.000 1.118 110 F CA -0.433 57.594 58.000 0.044 0.000 1.164 110 F CB 0.336 39.331 39.000 -0.007 0.000 1.131 110 F HN 0.455 nan 8.300 nan 0.000 0.527 111 L N 6.242 127.193 121.223 -0.454 0.000 2.362 111 L HA 0.562 4.910 4.340 0.013 0.000 0.275 111 L C -0.008 176.559 176.870 -0.506 0.000 0.998 111 L CA -0.727 53.876 54.840 -0.394 0.000 0.820 111 L CB 2.116 44.076 42.059 -0.165 0.000 1.270 111 L HN 0.652 nan 8.230 nan 0.000 0.415 112 T N -2.738 111.566 114.554 -0.417 0.000 2.926 112 T HA 0.279 4.636 4.350 0.013 0.000 0.289 112 T C 0.873 175.493 174.700 -0.132 0.000 1.054 112 T CA -0.528 61.413 62.100 -0.264 0.000 1.015 112 T CB 1.737 70.464 68.868 -0.234 0.000 1.167 112 T HN 0.459 nan 8.240 nan 0.000 0.526 113 T N 0.615 115.131 114.554 -0.063 0.000 2.759 113 T HA -0.171 4.187 4.350 0.013 0.000 0.269 113 T C 1.899 176.575 174.700 -0.039 0.000 1.042 113 T CA 2.060 64.143 62.100 -0.029 0.000 1.140 113 T CB -0.405 68.473 68.868 0.016 0.000 0.864 113 T HN 0.801 nan 8.240 nan 0.000 0.455 114 Q N 0.635 120.411 119.800 -0.041 0.000 2.167 114 Q HA -0.130 4.218 4.340 0.013 0.000 0.202 114 Q C 1.531 177.491 176.000 -0.067 0.000 0.970 114 Q CA 1.527 57.307 55.803 -0.038 0.000 0.855 114 Q CB 0.067 28.794 28.738 -0.019 0.000 0.911 114 Q HN 0.414 nan 8.270 nan 0.000 0.438 115 D N 0.035 120.379 120.400 -0.094 0.000 2.324 115 D HA 0.120 4.768 4.640 0.013 0.000 0.212 115 D C 1.013 177.214 176.300 -0.166 0.000 0.984 115 D CA 0.552 54.485 54.000 -0.113 0.000 0.885 115 D CB 0.345 41.084 40.800 -0.102 0.000 0.996 115 D HN 0.464 nan 8.370 nan 0.000 0.505 116 I N -1.734 118.738 120.570 -0.164 0.000 3.076 116 I HA 0.327 4.505 4.170 0.013 0.000 0.313 116 I C -0.174 175.819 176.117 -0.207 0.000 1.053 116 I CA -0.812 60.367 61.300 -0.202 0.000 1.048 116 I CB 1.484 39.422 38.000 -0.103 0.000 1.264 116 I HN -0.226 nan 8.210 nan 0.000 0.498 117 H N 3.145 122.203 119.070 -0.018 0.000 2.782 117 H HA 0.422 4.988 4.556 0.017 0.000 0.285 117 H C 0.028 175.347 175.328 -0.014 0.000 1.093 117 H CA 0.010 56.050 56.048 -0.013 0.000 1.410 117 H CB 2.061 31.816 29.762 -0.010 0.000 1.439 117 H HN 0.637 nan 8.280 nan 0.000 0.469 118 L N 1.797 123.069 121.223 0.082 0.000 3.617 118 L HA 0.185 4.533 4.340 0.013 0.000 0.336 118 L C 1.704 178.596 176.870 0.036 0.000 1.141 118 L CA 0.286 55.154 54.840 0.046 0.000 1.225 118 L CB 0.647 42.717 42.059 0.018 0.000 1.725 118 L HN 0.657 nan 8.230 nan 0.000 0.621 119 G N -0.312 108.509 108.800 0.035 0.000 2.908 119 G HA2 0.029 3.997 3.960 0.013 0.000 0.188 119 G HA3 0.029 3.997 3.960 0.013 0.000 0.188 119 G C 0.812 175.724 174.900 0.019 0.000 1.903 119 G CA 0.411 45.524 45.100 0.022 0.000 0.883 119 G HN -0.092 nan 8.290 nan 0.000 0.515 120 V N 1.657 121.581 119.914 0.017 0.000 3.630 120 V HA 0.001 4.128 4.120 0.013 0.000 0.273 120 V C 1.907 178.012 176.094 0.019 0.000 1.248 120 V CA 0.800 63.107 62.300 0.012 0.000 1.170 120 V CB -1.063 30.765 31.823 0.007 0.000 0.899 120 V HN 0.426 nan 8.190 nan 0.000 0.457 121 N N 0.447 119.170 118.700 0.039 0.000 2.290 121 N HA 0.035 4.783 4.740 0.013 0.000 0.179 121 N C 0.730 176.250 175.510 0.016 0.000 1.016 121 N CA 0.422 53.511 53.050 0.065 0.000 0.871 121 N CB 0.551 39.126 38.487 0.146 0.000 0.987 121 N HN 0.521 nan 8.380 nan 0.000 0.431 122 E N 0.412 120.626 120.200 0.022 0.000 2.363 122 E HA 0.125 4.483 4.350 0.013 0.000 0.281 122 E C -1.297 175.305 176.600 0.004 0.000 0.953 122 E CA -0.586 55.809 56.400 -0.008 0.000 0.778 122 E CB 1.392 31.089 29.700 -0.005 0.000 1.220 122 E HN 0.092 nan 8.360 nan 0.000 0.431 123 S N 3.087 118.783 115.700 -0.007 0.000 2.549 123 S HA 0.047 4.525 4.470 0.013 0.000 0.283 123 S C 1.115 175.716 174.600 0.003 0.000 1.320 123 S CA -0.589 57.610 58.200 -0.002 0.000 1.058 123 S CB 1.139 64.336 63.200 -0.006 0.000 0.882 123 S HN 0.624 nan 8.310 nan 0.000 0.498 124 L N 3.397 124.623 121.223 0.006 0.000 2.187 124 L HA -0.050 4.298 4.340 0.013 0.000 0.213 124 L C 2.370 179.242 176.870 0.004 0.000 1.100 124 L CA 2.059 56.903 54.840 0.007 0.000 0.765 124 L CB -1.445 40.618 42.059 0.008 0.000 0.904 124 L HN 0.962 nan 8.230 nan 0.000 0.437 125 T N -0.613 113.942 114.554 0.003 0.000 2.746 125 T HA -0.152 4.206 4.350 0.013 0.000 0.267 125 T C 1.415 176.116 174.700 0.001 0.000 1.039 125 T CA 1.613 63.714 62.100 0.002 0.000 1.142 125 T CB -0.279 68.589 68.868 0.001 0.000 0.866 125 T HN 0.390 nan 8.240 nan 0.000 0.444 126 D N 0.941 121.341 120.400 -0.001 0.000 2.144 126 D HA -0.065 4.583 4.640 0.013 0.000 0.200 126 D C 2.559 178.861 176.300 0.002 0.000 0.978 126 D CA 1.634 55.632 54.000 -0.002 0.000 0.833 126 D CB -0.708 40.086 40.800 -0.010 0.000 0.961 126 D HN 0.536 nan 8.370 nan 0.000 0.470 127 T N -1.135 113.423 114.554 0.007 0.000 2.904 127 T HA 0.027 4.385 4.350 0.013 0.000 0.267 127 T C 2.059 176.763 174.700 0.007 0.000 1.059 127 T CA 1.330 63.438 62.100 0.012 0.000 1.137 127 T CB -0.225 68.654 68.868 0.018 0.000 0.879 127 T HN 0.049 nan 8.240 nan 0.000 0.467 128 A N 1.903 124.725 122.820 0.004 0.000 1.902 128 A HA -0.006 4.322 4.320 0.013 0.000 0.217 128 A C 2.621 180.208 177.584 0.005 0.000 1.181 128 A CA 1.375 53.413 52.037 0.003 0.000 0.623 128 A CB -0.633 18.369 19.000 0.003 0.000 0.818 128 A HN 0.560 nan 8.150 nan 0.000 0.443 129 R N -0.885 119.618 120.500 0.005 0.000 2.090 129 R HA -0.020 4.328 4.340 0.013 0.000 0.228 129 R C 2.003 178.308 176.300 0.008 0.000 1.110 129 R CA 1.217 57.320 56.100 0.006 0.000 0.973 129 R CB -0.391 29.912 30.300 0.004 0.000 0.869 129 R HN 0.392 nan 8.270 nan 0.000 0.440 130 V N 1.420 121.339 119.914 0.008 0.000 2.358 130 V HA -0.213 3.915 4.120 0.013 0.000 0.246 130 V C 2.223 178.324 176.094 0.012 0.000 1.047 130 V CA 1.541 63.848 62.300 0.011 0.000 1.035 130 V CB -0.311 31.521 31.823 0.015 0.000 0.658 130 V HN 0.273 nan 8.190 nan 0.000 0.452 131 L N -0.394 120.834 121.223 0.009 0.000 2.093 131 L HA -0.138 4.210 4.340 0.013 0.000 0.208 131 L C 2.603 179.478 176.870 0.009 0.000 1.085 131 L CA 1.443 56.287 54.840 0.005 0.000 0.755 131 L CB -0.507 41.550 42.059 -0.003 0.000 0.904 131 L HN 0.278 nan 8.230 nan 0.000 0.435 132 S N -0.495 115.211 115.700 0.010 0.000 2.400 132 S HA -0.163 4.315 4.470 0.013 0.000 0.232 132 S C 2.023 176.634 174.600 0.018 0.000 1.025 132 S CA 1.601 59.809 58.200 0.015 0.000 0.993 132 S CB -0.200 63.008 63.200 0.013 0.000 0.808 132 S HN 0.632 nan 8.310 nan 0.000 0.478 133 S N -0.173 115.537 115.700 0.017 0.000 2.548 133 S HA 0.276 4.754 4.470 0.013 0.000 0.215 133 S C 1.396 176.009 174.600 0.021 0.000 0.976 133 S CA 0.043 58.254 58.200 0.018 0.000 0.908 133 S CB -0.112 63.097 63.200 0.015 0.000 0.781 133 S HN 0.377 nan 8.310 nan 0.000 0.519 134 M N 0.541 120.154 119.600 0.022 0.000 2.538 134 M HA 0.447 4.935 4.480 0.013 0.000 0.259 134 M C 0.729 177.048 176.300 0.032 0.000 1.217 134 M CA 0.252 55.567 55.300 0.025 0.000 1.131 134 M CB 0.757 33.370 32.600 0.022 0.000 1.382 134 M HN 0.417 nan 8.290 nan 0.000 0.520 135 A N -0.167 122.670 122.820 0.028 0.000 2.387 135 A HA 0.426 4.754 4.320 0.013 0.000 0.303 135 A C -0.226 177.383 177.584 0.042 0.000 1.145 135 A CA -0.638 51.418 52.037 0.031 0.000 0.801 135 A CB 0.996 19.996 19.000 -0.000 0.000 1.342 135 A HN 0.197 nan 8.150 nan 0.000 0.440 136 D N -0.237 120.201 120.400 0.064 0.000 2.327 136 D HA 0.372 5.020 4.640 0.013 0.000 0.205 136 D C 0.528 176.875 176.300 0.078 0.000 0.989 136 D CA 1.514 55.566 54.000 0.088 0.000 0.873 136 D CB 0.706 41.594 40.800 0.147 0.000 0.955 136 D HN 0.729 nan 8.370 nan 0.000 0.515 137 A N 0.031 122.877 122.820 0.042 0.000 2.601 137 A HA 0.538 4.865 4.320 0.013 0.000 0.291 137 A C -1.611 175.949 177.584 -0.040 0.000 1.075 137 A CA -0.532 51.520 52.037 0.024 0.000 0.671 137 A CB 1.564 20.608 19.000 0.073 0.000 1.277 137 A HN -0.104 nan 8.150 nan 0.000 0.417 138 V N 0.821 120.713 119.914 -0.036 0.000 2.588 138 V HA 0.600 4.728 4.120 0.013 0.000 0.304 138 V C -0.768 175.283 176.094 -0.072 0.000 1.042 138 V CA -0.370 61.890 62.300 -0.066 0.000 0.877 138 V CB 1.526 33.319 31.823 -0.051 0.000 0.996 138 V HN 0.892 nan 8.190 nan 0.000 0.425 139 L N 4.593 125.750 121.223 -0.109 0.000 2.296 139 L HA 0.938 5.285 4.340 0.013 0.000 0.286 139 L C -0.019 176.710 176.870 -0.236 0.000 1.023 139 L CA -0.066 54.696 54.840 -0.129 0.000 0.812 139 L CB 1.333 43.334 42.059 -0.098 0.000 1.223 139 L HN 0.784 nan 8.230 nan 0.000 0.421 140 A N 5.549 128.226 122.820 -0.239 0.000 2.353 140 A HA 0.585 4.913 4.320 0.013 0.000 0.299 140 A C -0.854 176.529 177.584 -0.336 0.000 1.089 140 A CA -0.714 51.138 52.037 -0.307 0.000 0.736 140 A CB 1.037 19.934 19.000 -0.172 0.000 1.195 140 A HN 0.786 nan 8.150 nan 0.000 0.447 141 R N 2.372 122.563 120.500 -0.515 0.000 2.198 141 R HA 0.580 4.928 4.340 0.013 0.000 0.339 141 R C -0.517 175.634 176.300 -0.250 0.000 1.020 141 R CA -0.196 55.678 56.100 -0.378 0.000 0.864 141 R CB 0.553 30.618 30.300 -0.393 0.000 1.105 141 R HN 0.787 nan 8.270 nan 0.000 0.463 142 V N 1.524 121.323 119.914 -0.192 0.000 3.164 142 V HA 0.465 4.593 4.120 0.013 0.000 0.313 142 V C -0.079 175.906 176.094 -0.182 0.000 1.188 142 V CA -0.743 61.484 62.300 -0.121 0.000 1.058 142 V CB 1.325 33.130 31.823 -0.030 0.000 1.110 142 V HN 0.725 nan 8.190 nan 0.000 0.453 143 Y N 0.120 120.407 120.300 -0.022 0.000 2.190 143 Y HA 0.326 4.879 4.550 0.005 0.000 0.290 143 Y C 1.462 177.354 175.900 -0.014 0.000 1.115 143 Y CA 0.861 58.952 58.100 -0.015 0.000 1.107 143 Y CB 0.106 38.562 38.460 -0.006 0.000 1.033 143 Y HN 0.458 nan 8.280 nan 0.000 0.502 144 K N 1.825 122.331 120.400 0.176 0.000 2.349 144 K HA -0.001 4.327 4.320 0.013 0.000 0.288 144 K C 0.643 177.279 176.600 0.059 0.000 1.058 144 K CA -0.103 56.239 56.287 0.092 0.000 0.953 144 K CB 1.288 33.831 32.500 0.072 0.000 0.997 144 K HN 0.142 nan 8.250 nan 0.000 0.477 145 Q N 2.306 122.137 119.800 0.051 0.000 2.226 145 Q HA -0.175 4.173 4.340 0.013 0.000 0.204 145 Q C 1.742 177.779 176.000 0.063 0.000 0.975 145 Q CA 2.121 57.964 55.803 0.067 0.000 0.866 145 Q CB 0.013 28.801 28.738 0.084 0.000 0.915 145 Q HN 0.745 nan 8.270 nan 0.000 0.440 146 S N -0.564 115.165 115.700 0.048 0.000 2.382 146 S HA -0.173 4.305 4.470 0.013 0.000 0.228 146 S C 1.409 176.029 174.600 0.034 0.000 1.027 146 S CA 1.332 59.556 58.200 0.039 0.000 0.991 146 S CB -0.424 62.794 63.200 0.030 0.000 0.823 146 S HN 0.376 nan 8.310 nan 0.000 0.469 147 D N 1.693 122.113 120.400 0.034 0.000 2.178 147 D HA 0.052 4.700 4.640 0.013 0.000 0.201 147 D C 1.888 178.200 176.300 0.020 0.000 0.980 147 D CA 0.837 54.853 54.000 0.026 0.000 0.842 147 D CB -0.377 40.442 40.800 0.031 0.000 0.948 147 D HN 0.402 nan 8.370 nan 0.000 0.472 148 L N 0.579 121.817 121.223 0.026 0.000 2.093 148 L HA -0.124 4.224 4.340 0.013 0.000 0.208 148 L C 1.880 178.769 176.870 0.030 0.000 1.085 148 L CA 0.884 55.738 54.840 0.023 0.000 0.755 148 L CB -0.191 41.890 42.059 0.036 0.000 0.904 148 L HN -0.050 nan 8.230 nan 0.000 0.435 149 D N -0.536 119.887 120.400 0.039 0.000 2.117 149 D HA -0.140 4.508 4.640 0.013 0.000 0.198 149 D C 2.124 178.439 176.300 0.024 0.000 0.982 149 D CA 1.689 55.711 54.000 0.036 0.000 0.828 149 D CB -0.094 40.730 40.800 0.040 0.000 0.967 149 D HN 0.272 nan 8.370 nan 0.000 0.464 150 T N 1.595 116.161 114.554 0.020 0.000 2.674 150 T HA -0.135 4.222 4.350 0.013 0.000 0.265 150 T C 1.975 176.682 174.700 0.012 0.000 1.039 150 T CA 0.397 62.505 62.100 0.014 0.000 1.150 150 T CB -0.394 68.482 68.868 0.013 0.000 0.864 150 T HN -0.005 nan 8.240 nan 0.000 0.427 151 L N 1.371 122.600 121.223 0.010 0.000 2.043 151 L HA -0.071 4.277 4.340 0.013 0.000 0.212 151 L C 2.616 179.492 176.870 0.010 0.000 1.075 151 L CA 1.917 56.760 54.840 0.006 0.000 0.752 151 L CB -1.064 40.995 42.059 -0.000 0.000 0.891 151 L HN 0.274 nan 8.230 nan 0.000 0.432 152 A N -1.265 121.564 122.820 0.015 0.000 1.929 152 A HA -0.212 4.116 4.320 0.013 0.000 0.216 152 A C 2.438 180.031 177.584 0.016 0.000 1.176 152 A CA 1.666 53.715 52.037 0.019 0.000 0.628 152 A CB -0.492 18.524 19.000 0.027 0.000 0.816 152 A HN 0.455 nan 8.150 nan 0.000 0.444 153 K N -0.550 119.858 120.400 0.014 0.000 2.062 153 K HA -0.133 4.195 4.320 0.013 0.000 0.205 153 K C 1.540 178.145 176.600 0.008 0.000 1.051 153 K CA 1.437 57.730 56.287 0.010 0.000 0.941 153 K CB -0.053 32.453 32.500 0.010 0.000 0.719 153 K HN 0.320 nan 8.250 nan 0.000 0.440 154 E N 0.306 120.511 120.200 0.008 0.000 2.230 154 E HA 0.044 4.401 4.350 0.013 0.000 0.192 154 E C 0.272 176.877 176.600 0.007 0.000 0.987 154 E CA 0.356 56.760 56.400 0.007 0.000 0.841 154 E CB 0.164 29.867 29.700 0.006 0.000 0.783 154 E HN 0.320 nan 8.360 nan 0.000 0.481 155 A N 1.280 124.105 122.820 0.009 0.000 2.327 155 A HA 0.275 4.603 4.320 0.013 0.000 0.283 155 A C 1.004 178.595 177.584 0.013 0.000 1.127 155 A CA -0.011 52.032 52.037 0.010 0.000 0.810 155 A CB 0.530 19.535 19.000 0.009 0.000 1.066 155 A HN 0.097 nan 8.150 nan 0.000 0.492 156 S N 1.079 116.788 115.700 0.014 0.000 2.577 156 S HA 0.289 4.767 4.470 0.013 0.000 0.219 156 S C 0.394 175.007 174.600 0.022 0.000 0.962 156 S CA 0.153 58.363 58.200 0.016 0.000 0.921 156 S CB -1.113 62.096 63.200 0.015 0.000 0.789 156 S HN 0.783 nan 8.310 nan 0.000 0.497 157 I N -2.423 118.161 120.570 0.024 0.000 2.797 157 I HA 0.674 4.852 4.170 0.013 0.000 0.307 157 I C -3.205 172.933 176.117 0.036 0.000 1.033 157 I CA -3.331 57.989 61.300 0.032 0.000 1.071 157 I CB 1.031 39.050 38.000 0.032 0.000 1.255 157 I HN -0.287 nan 8.210 nan 0.000 0.445 158 P HA 0.131 nan 4.420 nan 0.000 0.262 158 P C -0.930 176.395 177.300 0.041 0.000 1.182 158 P CA 0.231 63.364 63.100 0.056 0.000 0.761 158 P CB 0.219 31.965 31.700 0.077 0.000 0.795 159 I N 5.155 125.748 120.570 0.039 0.000 2.362 159 I HA 0.320 4.498 4.170 0.013 0.000 0.289 159 I C 0.229 176.364 176.117 0.030 0.000 0.994 159 I CA -0.733 60.580 61.300 0.021 0.000 1.158 159 I CB 0.906 38.916 38.000 0.016 0.000 1.315 159 I HN 0.204 nan 8.210 nan 0.000 0.451 160 I N 5.794 126.371 120.570 0.010 0.000 2.404 160 I HA 0.281 4.459 4.170 0.013 0.000 0.293 160 I C 0.545 176.652 176.117 -0.016 0.000 0.992 160 I CA -0.482 60.825 61.300 0.012 0.000 1.149 160 I CB 1.011 39.021 38.000 0.017 0.000 1.315 160 I HN 0.398 nan 8.210 nan 0.000 0.446 161 N N 4.039 122.741 118.700 0.004 0.000 2.452 161 N HA 0.120 4.867 4.740 0.013 0.000 0.266 161 N C 0.821 176.321 175.510 -0.017 0.000 1.209 161 N CA 0.237 53.285 53.050 -0.004 0.000 0.929 161 N CB 1.267 39.782 38.487 0.048 0.000 1.063 161 N HN 0.824 nan 8.380 nan 0.000 0.472 162 G N 2.919 111.656 108.800 -0.104 0.000 3.337 162 G HA2 0.350 4.317 3.960 0.013 0.000 0.246 162 G HA3 0.350 4.317 3.960 0.013 0.000 0.246 162 G C 0.130 174.901 174.900 -0.214 0.000 1.131 162 G CA -0.140 44.887 45.100 -0.120 0.000 0.773 162 G HN 0.702 nan 8.290 nan 0.000 0.544 163 L N 0.040 121.090 121.223 -0.289 0.000 4.356 163 L HA 0.032 4.379 4.340 0.013 0.000 0.308 163 L C -0.610 176.119 176.870 -0.236 0.000 1.081 163 L CA 0.110 54.662 54.840 -0.480 0.000 0.933 163 L CB -0.697 40.906 42.059 -0.760 0.000 1.134 163 L HN 0.394 nan 8.230 nan 0.000 0.327 164 S N 1.594 117.212 115.700 -0.137 0.000 2.740 164 S HA 0.639 5.117 4.470 0.013 0.000 0.300 164 S C 0.193 174.751 174.600 -0.069 0.000 1.147 164 S CA -0.240 57.910 58.200 -0.082 0.000 0.871 164 S CB 1.818 65.017 63.200 -0.002 0.000 1.173 164 S HN 0.673 nan 8.310 nan 0.000 0.510 165 D N 0.011 120.390 120.400 -0.036 0.000 2.218 165 D HA -0.013 4.635 4.640 0.013 0.000 0.204 165 D C 1.499 177.771 176.300 -0.047 0.000 0.976 165 D CA 0.843 54.833 54.000 -0.017 0.000 0.853 165 D CB -0.209 40.615 40.800 0.040 0.000 0.939 165 D HN 0.354 nan 8.370 nan 0.000 0.481 166 L N -1.478 119.689 121.223 -0.094 0.000 2.253 166 L HA 0.142 4.489 4.340 0.013 0.000 0.205 166 L C -0.245 176.388 176.870 -0.396 0.000 1.078 166 L CA 0.967 55.654 54.840 -0.255 0.000 0.805 166 L CB 0.196 42.013 42.059 -0.404 0.000 0.963 166 L HN -0.112 nan 8.230 nan 0.000 0.459 167 Y N -2.435 117.926 120.300 0.101 0.000 2.588 167 Y HA 0.488 5.046 4.550 0.013 0.000 0.343 167 Y C -0.644 175.313 175.900 0.096 0.000 1.065 167 Y CA -1.013 57.148 58.100 0.102 0.000 1.038 167 Y CB 1.231 39.746 38.460 0.093 0.000 1.297 167 Y HN -0.169 nan 8.280 nan 0.000 0.467 168 H N 3.302 122.472 119.070 0.167 0.000 2.514 168 H HA 0.272 4.837 4.556 0.014 0.000 0.226 168 H C -2.373 172.964 175.328 0.015 0.000 1.421 168 H CA -3.245 52.841 56.048 0.064 0.000 1.394 168 H CB 0.969 30.747 29.762 0.027 0.000 1.701 168 H HN 0.312 nan 8.280 nan 0.000 0.515 169 P HA -0.167 nan 4.420 nan 0.000 0.216 169 P C 1.611 178.833 177.300 -0.129 0.000 1.153 169 P CA 1.346 64.418 63.100 -0.047 0.000 0.858 169 P CB 0.357 32.011 31.700 -0.077 0.000 0.789 170 I N -2.825 117.703 120.570 -0.070 0.000 2.830 170 I HA -0.137 4.041 4.170 0.013 0.000 0.263 170 I C 2.522 178.512 176.117 -0.211 0.000 1.230 170 I CA 1.233 62.469 61.300 -0.107 0.000 1.480 170 I CB -0.931 37.065 38.000 -0.007 0.000 1.095 170 I HN -0.106 nan 8.210 nan 0.000 0.455 171 Q N 2.005 121.553 119.800 -0.421 0.000 2.049 171 Q HA -0.117 4.231 4.340 0.013 0.000 0.198 171 Q C 1.959 177.775 176.000 -0.306 0.000 0.971 171 Q CA 1.973 57.500 55.803 -0.459 0.000 0.833 171 Q CB -0.289 28.009 28.738 -0.732 0.000 0.896 171 Q HN 0.540 nan 8.270 nan 0.000 0.434 172 I N 0.201 120.566 120.570 -0.342 0.000 2.493 172 I HA -0.204 3.974 4.170 0.013 0.000 0.254 172 I C 1.887 177.641 176.117 -0.604 0.000 1.160 172 I CA 0.843 61.835 61.300 -0.513 0.000 1.445 172 I CB -0.398 37.266 38.000 -0.559 0.000 1.086 172 I HN 0.245 nan 8.210 nan 0.000 0.433 173 L N -0.226 120.780 121.223 -0.361 0.000 1.994 173 L HA -0.240 4.108 4.340 0.013 0.000 0.208 173 L C 2.702 179.507 176.870 -0.109 0.000 1.071 173 L CA 1.591 56.301 54.840 -0.216 0.000 0.745 173 L CB -0.970 41.013 42.059 -0.127 0.000 0.892 173 L HN 0.248 nan 8.230 nan 0.000 0.431 174 A N -0.020 122.747 122.820 -0.089 0.000 1.902 174 A HA -0.235 4.093 4.320 0.013 0.000 0.217 174 A C 1.894 179.480 177.584 0.004 0.000 1.181 174 A CA 2.033 54.061 52.037 -0.014 0.000 0.623 174 A CB -0.576 18.409 19.000 -0.025 0.000 0.818 174 A HN 0.389 nan 8.150 nan 0.000 0.443 175 D N -0.935 119.437 120.400 -0.047 0.000 2.092 175 D HA -0.175 4.473 4.640 0.013 0.000 0.193 175 D C 1.771 178.178 176.300 0.179 0.000 0.994 175 D CA 1.539 55.559 54.000 0.034 0.000 0.828 175 D CB -0.590 40.216 40.800 0.011 0.000 0.963 175 D HN 0.746 nan 8.370 nan 0.000 0.450 176 Y N -0.033 120.205 120.300 -0.103 0.000 2.293 176 Y HA -0.117 4.441 4.550 0.014 0.000 0.291 176 Y C 2.362 178.237 175.900 -0.041 0.000 1.137 176 Y CA -0.344 57.660 58.100 -0.161 0.000 1.202 176 Y CB 0.013 38.218 38.460 -0.425 0.000 0.990 176 Y HN -0.029 nan 8.280 nan 0.000 0.537 177 L N 0.036 121.363 121.223 0.172 0.000 2.056 177 L HA -0.156 4.192 4.340 0.013 0.000 0.207 177 L C 2.192 179.152 176.870 0.149 0.000 1.078 177 L CA 1.980 56.927 54.840 0.178 0.000 0.749 177 L CB -0.974 41.183 42.059 0.164 0.000 0.901 177 L HN 0.001 nan 8.230 nan 0.000 0.433 178 T N 0.047 114.674 114.554 0.123 0.000 2.720 178 T HA -0.178 4.179 4.350 0.013 0.000 0.268 178 T C 1.958 176.726 174.700 0.112 0.000 1.037 178 T CA 1.911 64.070 62.100 0.098 0.000 1.144 178 T CB -0.353 68.552 68.868 0.062 0.000 0.864 178 T HN 0.296 nan 8.240 nan 0.000 0.444 179 L N 0.754 122.066 121.223 0.148 0.000 2.056 179 L HA -0.087 4.261 4.340 0.013 0.000 0.207 179 L C 3.035 180.063 176.870 0.263 0.000 1.078 179 L CA 1.082 56.062 54.840 0.233 0.000 0.749 179 L CB -0.534 41.653 42.059 0.214 0.000 0.901 179 L HN 0.198 nan 8.230 nan 0.000 0.433 180 Q N 0.733 120.647 119.800 0.191 0.000 2.084 180 Q HA -0.227 4.120 4.340 0.013 0.000 0.202 180 Q C 1.924 177.982 176.000 0.097 0.000 0.978 180 Q CA 1.726 57.628 55.803 0.164 0.000 0.844 180 Q CB 0.029 28.887 28.738 0.200 0.000 0.898 180 Q HN 0.574 nan 8.270 nan 0.000 0.426 181 E N -1.049 119.202 120.200 0.085 0.000 2.110 181 E HA -0.208 4.149 4.350 0.013 0.000 0.193 181 E C 1.953 178.554 176.600 0.000 0.000 0.988 181 E CA 1.121 57.540 56.400 0.033 0.000 0.804 181 E CB -0.183 29.544 29.700 0.045 0.000 0.745 181 E HN 0.453 nan 8.360 nan 0.000 0.458 182 H N -0.592 118.422 119.070 -0.093 0.000 2.307 182 H HA -0.084 4.480 4.556 0.013 0.000 0.303 182 H C 1.176 176.323 175.328 -0.302 0.000 1.073 182 H CA 1.609 57.500 56.048 -0.262 0.000 1.338 182 H CB 0.028 29.517 29.762 -0.454 0.000 1.389 182 H HN 0.159 nan 8.280 nan 0.000 0.503 183 Y N -0.789 119.506 120.300 -0.010 0.000 2.500 183 Y HA 0.154 4.711 4.550 0.013 0.000 0.270 183 Y C 1.278 177.139 175.900 -0.066 0.000 1.134 183 Y CA 0.420 58.491 58.100 -0.048 0.000 1.293 183 Y CB 0.600 39.085 38.460 0.042 0.000 1.063 183 Y HN 0.099 nan 8.280 nan 0.000 0.534 184 S N -0.184 115.552 115.700 0.059 0.000 3.127 184 S HA -0.207 4.270 4.470 0.013 0.000 0.281 184 S C 0.185 174.778 174.600 -0.012 0.000 1.293 184 S CA 0.834 59.028 58.200 -0.011 0.000 1.156 184 S CB -1.706 61.468 63.200 -0.043 0.000 1.389 184 S HN 0.597 nan 8.310 nan 0.000 0.672 185 S N -1.423 114.311 115.700 0.058 0.000 2.643 185 S HA 0.759 5.236 4.470 0.013 0.000 0.266 185 S C 0.002 174.662 174.600 0.100 0.000 1.130 185 S CA -0.724 57.507 58.200 0.052 0.000 0.817 185 S CB 0.898 64.112 63.200 0.023 0.000 1.107 185 S HN 0.109 nan 8.310 nan 0.000 0.471 186 L N -0.125 121.166 121.223 0.113 0.000 2.694 186 L HA 0.459 4.807 4.340 0.013 0.000 0.228 186 L C 0.964 177.830 176.870 -0.006 0.000 1.048 186 L CA -0.201 54.667 54.840 0.047 0.000 0.887 186 L CB -0.091 42.021 42.059 0.088 0.000 1.265 186 L HN 0.728 nan 8.230 nan 0.000 0.492 187 K N 1.117 121.546 120.400 0.047 0.000 2.472 187 K HA 0.138 4.465 4.320 0.013 0.000 0.280 187 K C 1.019 177.598 176.600 -0.035 0.000 1.028 187 K CA 1.160 57.449 56.287 0.004 0.000 1.045 187 K CB 0.328 32.846 32.500 0.030 0.000 0.902 187 K HN 0.311 nan 8.250 nan 0.000 0.478 188 G N 3.256 112.007 108.800 -0.082 0.000 2.241 188 G HA2 -0.265 3.703 3.960 0.013 0.000 0.244 188 G HA3 -0.265 3.703 3.960 0.013 0.000 0.244 188 G C 0.162 175.074 174.900 0.019 0.000 0.998 188 G CA 0.022 45.116 45.100 -0.010 0.000 0.621 188 G HN 0.541 nan 8.290 nan 0.000 0.519 189 L N 1.725 122.900 121.223 -0.079 0.000 2.483 189 L HA 0.417 4.764 4.340 0.013 0.000 0.276 189 L C 0.567 177.441 176.870 0.007 0.000 1.213 189 L CA 0.469 55.246 54.840 -0.105 0.000 0.843 189 L CB 0.729 42.654 42.059 -0.223 0.000 1.107 189 L HN 0.143 nan 8.230 nan 0.000 0.487 190 T N 4.264 118.846 114.554 0.046 0.000 2.770 190 T HA 0.498 4.856 4.350 0.013 0.000 0.283 190 T C -0.125 174.623 174.700 0.079 0.000 0.988 190 T CA -0.515 61.654 62.100 0.114 0.000 0.957 190 T CB 0.785 69.719 68.868 0.110 0.000 0.930 190 T HN 0.262 nan 8.240 nan 0.000 0.443 191 L N 2.687 123.971 121.223 0.101 0.000 2.292 191 L HA 0.491 4.839 4.340 0.013 0.000 0.284 191 L C 0.354 177.326 176.870 0.171 0.000 1.065 191 L CA -0.597 54.321 54.840 0.130 0.000 0.806 191 L CB 1.217 43.359 42.059 0.139 0.000 1.175 191 L HN 0.554 nan 8.230 nan 0.000 0.431 192 S N 3.101 118.908 115.700 0.179 0.000 2.577 192 S HA 0.222 4.700 4.470 0.013 0.000 0.294 192 S C -0.736 173.996 174.600 0.220 0.000 1.161 192 S CA -0.618 57.690 58.200 0.180 0.000 1.143 192 S CB 0.431 63.703 63.200 0.120 0.000 0.991 192 S HN 0.519 nan 8.310 nan 0.000 0.475 193 W N 5.726 127.090 121.300 0.108 0.000 2.287 193 W HA 0.536 5.203 4.660 0.011 0.000 0.313 193 W C -1.580 175.024 176.519 0.141 0.000 1.267 193 W CA -0.509 56.908 57.345 0.121 0.000 1.201 193 W CB 0.326 29.858 29.460 0.120 0.000 1.196 193 W HN 0.425 nan 8.180 nan 0.000 0.536 194 I N 6.496 126.704 120.570 -0.603 0.000 2.500 194 I HA 0.586 4.764 4.170 0.013 0.000 0.286 194 I C 0.410 176.215 176.117 -0.521 0.000 1.063 194 I CA -0.253 60.865 61.300 -0.303 0.000 1.062 194 I CB 1.547 39.469 38.000 -0.130 0.000 1.223 194 I HN 0.627 nan 8.210 nan 0.000 0.435 195 G N 4.426 113.206 108.800 -0.032 0.000 2.356 195 G HA2 0.010 3.978 3.960 0.013 0.000 0.266 195 G HA3 0.010 3.978 3.960 0.013 0.000 0.266 195 G C -1.914 173.347 174.900 0.601 0.000 1.312 195 G CA -0.797 44.438 45.100 0.226 0.000 0.922 195 G HN 0.485 nan 8.290 nan 0.000 0.480 196 D N -0.071 120.758 120.400 0.716 0.000 2.339 196 D HA 0.490 5.138 4.640 0.013 0.000 0.245 196 D C 1.144 177.779 176.300 0.558 0.000 1.115 196 D CA 0.841 55.237 54.000 0.659 0.000 0.917 196 D CB 1.112 42.191 40.800 0.465 0.000 1.192 196 D HN 0.864 nan 8.370 nan 0.000 0.428 197 G N 2.756 111.757 108.800 0.335 0.000 3.101 197 G HA2 0.155 4.123 3.960 0.013 0.000 0.272 197 G HA3 0.155 4.123 3.960 0.013 0.000 0.272 197 G C 0.169 174.997 174.900 -0.120 0.000 0.801 197 G CA -0.534 44.621 45.100 0.093 0.000 1.978 197 G HN 0.577 nan 8.290 nan 0.000 0.591 198 N N -0.039 118.529 118.700 -0.221 0.000 2.776 198 N HA 0.137 4.885 4.740 0.013 0.000 0.319 198 N C 1.379 176.530 175.510 -0.598 0.000 1.316 198 N CA -0.569 52.295 53.050 -0.310 0.000 0.890 198 N CB 0.150 38.624 38.487 -0.022 0.000 1.165 198 N HN 0.113 nan 8.380 nan 0.000 0.596 199 N N -0.010 118.506 118.700 -0.307 0.000 2.149 199 N HA -0.163 4.584 4.740 0.013 0.000 0.188 199 N C 1.396 176.853 175.510 -0.087 0.000 1.019 199 N CA 1.413 54.366 53.050 -0.161 0.000 0.857 199 N CB -0.531 37.940 38.487 -0.026 0.000 0.997 199 N HN 0.492 nan 8.380 nan 0.000 0.426 200 I N 0.289 120.786 120.570 -0.122 0.000 2.142 200 I HA -0.117 4.061 4.170 0.013 0.000 0.240 200 I C 2.275 178.169 176.117 -0.372 0.000 1.078 200 I CA 0.707 61.920 61.300 -0.146 0.000 1.343 200 I CB -1.295 36.682 38.000 -0.039 0.000 1.046 200 I HN 0.178 nan 8.210 nan 0.000 0.405 201 L N 0.939 121.673 121.223 -0.814 0.000 2.042 201 L HA -0.224 4.124 4.340 0.013 0.000 0.210 201 L C 2.555 179.273 176.870 -0.254 0.000 1.076 201 L CA 1.973 56.306 54.840 -0.844 0.000 0.749 201 L CB -1.061 40.272 42.059 -1.209 0.000 0.893 201 L HN 0.298 nan 8.230 nan 0.000 0.432 202 H N -1.679 117.296 119.070 -0.158 0.000 2.353 202 H HA -0.107 4.457 4.556 0.013 0.000 0.300 202 H C 2.243 177.665 175.328 0.156 0.000 1.090 202 H CA 1.034 57.099 56.048 0.029 0.000 1.327 202 H CB 0.070 29.845 29.762 0.021 0.000 1.383 202 H HN 0.375 nan 8.280 nan 0.000 0.508 203 S N 0.403 116.248 115.700 0.242 0.000 2.368 203 S HA -0.114 4.363 4.470 0.013 0.000 0.224 203 S C 2.194 176.834 174.600 0.067 0.000 1.029 203 S CA 0.893 59.184 58.200 0.152 0.000 0.988 203 S CB -0.100 63.143 63.200 0.072 0.000 0.838 203 S HN 0.275 nan 8.310 nan 0.000 0.462 204 I N 1.406 121.997 120.570 0.035 0.000 2.179 204 I HA -0.235 3.943 4.170 0.013 0.000 0.242 204 I C 2.402 178.623 176.117 0.173 0.000 1.088 204 I CA 1.263 62.630 61.300 0.111 0.000 1.357 204 I CB -0.381 37.671 38.000 0.088 0.000 1.051 204 I HN 0.284 nan 8.210 nan 0.000 0.409 205 M N -0.500 119.188 119.600 0.147 0.000 2.149 205 M HA -0.231 4.257 4.480 0.013 0.000 0.261 205 M C 2.040 178.504 176.300 0.275 0.000 1.064 205 M CA 1.607 57.022 55.300 0.192 0.000 1.102 205 M CB -0.271 32.431 32.600 0.170 0.000 1.369 205 M HN 0.223 nan 8.290 nan 0.000 0.408 206 M N -0.566 119.189 119.600 0.259 0.000 2.619 206 M HA -0.017 4.471 4.480 0.013 0.000 0.251 206 M C 1.735 178.127 176.300 0.153 0.000 1.106 206 M CA 1.100 56.577 55.300 0.295 0.000 1.086 206 M CB -0.905 31.797 32.600 0.170 0.000 1.465 206 M HN 0.376 nan 8.290 nan 0.000 0.506 207 S N -1.988 113.819 115.700 0.179 0.000 2.784 207 S HA 0.302 4.780 4.470 0.013 0.000 0.266 207 S C 1.913 176.738 174.600 0.374 0.000 1.079 207 S CA 0.279 58.617 58.200 0.231 0.000 0.989 207 S CB -0.275 63.082 63.200 0.261 0.000 0.926 207 S HN 0.239 nan 8.310 nan 0.000 0.497 208 A N 2.596 125.620 122.820 0.340 0.000 1.903 208 A HA 0.151 4.479 4.320 0.013 0.000 0.219 208 A C 2.453 180.115 177.584 0.129 0.000 1.191 208 A CA 2.347 54.504 52.037 0.201 0.000 0.638 208 A CB -1.558 17.533 19.000 0.152 0.000 0.823 208 A HN 1.108 nan 8.150 nan 0.000 0.451 209 A N -0.534 122.357 122.820 0.118 0.000 1.972 209 A HA -0.135 4.193 4.320 0.013 0.000 0.219 209 A C 2.022 179.614 177.584 0.013 0.000 1.169 209 A CA 1.722 53.796 52.037 0.063 0.000 0.635 209 A CB -0.417 18.657 19.000 0.122 0.000 0.810 209 A HN 0.589 nan 8.150 nan 0.000 0.446 210 K N -1.500 118.889 120.400 -0.018 0.000 2.280 210 K HA -0.051 4.277 4.320 0.013 0.000 0.202 210 K C 0.504 176.959 176.600 -0.241 0.000 1.047 210 K CA 1.063 57.259 56.287 -0.152 0.000 0.942 210 K CB -0.198 32.165 32.500 -0.227 0.000 0.739 210 K HN 0.543 nan 8.250 nan 0.000 0.457 211 F N 0.048 119.934 119.950 -0.107 0.000 2.693 211 F HA 0.205 4.740 4.527 0.013 0.000 0.303 211 F C 1.178 176.902 175.800 -0.127 0.000 1.097 211 F CA 0.030 57.953 58.000 -0.127 0.000 1.330 211 F CB 0.708 39.590 39.000 -0.197 0.000 1.067 211 F HN 0.085 nan 8.300 nan 0.000 0.565 212 G N 1.336 110.135 108.800 -0.002 0.000 2.221 212 G HA2 -0.314 3.653 3.960 0.013 0.000 0.265 212 G HA3 -0.314 3.653 3.960 0.013 0.000 0.265 212 G C 0.043 174.818 174.900 -0.208 0.000 1.041 212 G CA -0.042 45.008 45.100 -0.084 0.000 0.807 212 G HN 0.281 nan 8.290 nan 0.000 0.502 213 M N -0.273 119.213 119.600 -0.190 0.000 2.436 213 M HA 0.483 4.970 4.480 0.013 0.000 0.331 213 M C 0.312 176.462 176.300 -0.251 0.000 1.135 213 M CA -0.832 54.304 55.300 -0.272 0.000 0.987 213 M CB 1.395 33.881 32.600 -0.190 0.000 1.687 213 M HN 0.310 nan 8.290 nan 0.000 0.445 214 H N 1.256 120.339 119.070 0.022 0.000 2.505 214 H HA 0.614 5.178 4.556 0.013 0.000 0.355 214 H C -1.107 174.257 175.328 0.060 0.000 1.179 214 H CA -0.638 55.437 56.048 0.045 0.000 1.343 214 H CB 1.010 30.794 29.762 0.036 0.000 1.501 214 H HN 0.400 nan 8.280 nan 0.000 0.569 215 L N 1.426 122.771 121.223 0.204 0.000 2.438 215 L HA 0.325 4.673 4.340 0.013 0.000 0.270 215 L C -1.406 175.564 176.870 0.166 0.000 0.972 215 L CA -0.354 54.590 54.840 0.173 0.000 0.831 215 L CB 1.917 44.073 42.059 0.161 0.000 1.273 215 L HN 0.688 nan 8.230 nan 0.000 0.405 216 Q N 4.239 124.141 119.800 0.170 0.000 2.309 216 Q HA 0.827 5.174 4.340 0.013 0.000 0.270 216 Q C -1.103 175.020 176.000 0.204 0.000 1.023 216 Q CA -0.661 55.236 55.803 0.157 0.000 0.758 216 Q CB 2.186 31.001 28.738 0.128 0.000 1.247 216 Q HN 0.796 nan 8.270 nan 0.000 0.455 217 A N 1.717 124.667 122.820 0.216 0.000 2.330 217 A HA 0.827 5.155 4.320 0.013 0.000 0.313 217 A C -0.902 176.852 177.584 0.283 0.000 1.124 217 A CA -0.549 51.679 52.037 0.317 0.000 0.774 217 A CB 1.217 20.404 19.000 0.312 0.000 1.198 217 A HN 0.694 nan 8.150 nan 0.000 0.465 218 A N 2.369 125.375 122.820 0.310 0.000 2.276 218 A HA 0.809 5.137 4.320 0.013 0.000 0.316 218 A C 0.267 178.114 177.584 0.439 0.000 1.229 218 A CA 0.148 52.348 52.037 0.271 0.000 0.851 218 A CB 0.344 19.406 19.000 0.104 0.000 1.165 218 A HN 1.712 nan 8.150 nan 0.000 0.513 219 T N 0.612 115.363 114.554 0.328 0.000 2.903 219 T HA 0.751 5.109 4.350 0.013 0.000 0.299 219 T C -3.216 171.423 174.700 -0.102 0.000 1.093 219 T CA -2.114 60.066 62.100 0.134 0.000 1.002 219 T CB 1.759 70.729 68.868 0.169 0.000 1.127 219 T HN 0.265 nan 8.240 nan 0.000 0.488 220 P HA 0.227 nan 4.420 nan 0.000 0.270 220 P C -0.433 176.788 177.300 -0.132 0.000 1.223 220 P CA -0.505 62.267 63.100 -0.546 0.000 0.785 220 P CB 0.378 31.363 31.700 -1.191 0.000 0.923 221 K N 1.240 121.604 120.400 -0.061 0.000 2.447 221 K HA 0.257 4.585 4.320 0.013 0.000 0.281 221 K C 1.226 177.852 176.600 0.043 0.000 1.031 221 K CA 1.202 57.490 56.287 0.002 0.000 1.019 221 K CB -0.572 31.924 32.500 -0.006 0.000 0.918 221 K HN 0.789 nan 8.250 nan 0.000 0.476 222 G N 3.059 111.850 108.800 -0.014 0.000 2.176 222 G HA2 -0.280 3.688 3.960 0.013 0.000 0.253 222 G HA3 -0.280 3.688 3.960 0.013 0.000 0.253 222 G C 0.061 174.788 174.900 -0.289 0.000 0.979 222 G CA 0.118 45.132 45.100 -0.143 0.000 0.641 222 G HN 0.678 nan 8.290 nan 0.000 0.530 223 Y N 1.196 121.456 120.300 -0.067 0.000 2.706 223 Y HA 0.469 5.026 4.550 0.012 0.000 0.255 223 Y C 0.856 176.769 175.900 0.021 0.000 1.163 223 Y CA -0.522 57.569 58.100 -0.015 0.000 1.174 223 Y CB 0.490 38.901 38.460 -0.081 0.000 1.200 223 Y HN 0.249 nan 8.280 nan 0.000 0.544 224 E N 2.420 122.686 120.200 0.110 0.000 2.418 224 E HA 0.051 4.408 4.350 0.013 0.000 0.261 224 E C -2.189 174.485 176.600 0.124 0.000 1.070 224 E CA -1.559 54.905 56.400 0.106 0.000 0.931 224 E CB -0.163 29.577 29.700 0.066 0.000 0.954 224 E HN 0.051 nan 8.360 nan 0.000 0.439 225 P HA -0.111 nan 4.420 nan 0.000 0.269 225 P C -0.513 176.904 177.300 0.195 0.000 1.211 225 P CA 0.072 63.323 63.100 0.251 0.000 0.781 225 P CB 0.498 32.328 31.700 0.217 0.000 0.877 226 D N 0.407 120.942 120.400 0.225 0.000 2.531 226 D HA 0.129 4.777 4.640 0.013 0.000 0.239 226 D C 1.517 177.781 176.300 -0.060 0.000 1.144 226 D CA 0.503 54.484 54.000 -0.031 0.000 0.869 226 D CB 0.415 41.049 40.800 -0.277 0.000 1.160 226 D HN 0.315 nan 8.370 nan 0.000 0.484 227 A N 2.772 125.572 122.820 -0.032 0.000 1.986 227 A HA -0.227 4.101 4.320 0.013 0.000 0.220 227 A C 2.171 179.728 177.584 -0.046 0.000 1.171 227 A CA 2.075 54.095 52.037 -0.028 0.000 0.640 227 A CB -0.633 18.355 19.000 -0.021 0.000 0.811 227 A HN 0.623 nan 8.150 nan 0.000 0.451 228 S N -0.531 115.130 115.700 -0.065 0.000 2.368 228 S HA -0.100 4.378 4.470 0.013 0.000 0.224 228 S C 1.725 176.279 174.600 -0.077 0.000 1.029 228 S CA 1.343 59.504 58.200 -0.064 0.000 0.988 228 S CB -0.864 62.302 63.200 -0.057 0.000 0.838 228 S HN 0.265 nan 8.310 nan 0.000 0.462 229 V N 2.289 122.132 119.914 -0.118 0.000 2.379 229 V HA -0.131 3.996 4.120 0.013 0.000 0.245 229 V C 2.863 178.926 176.094 -0.053 0.000 1.044 229 V CA 2.167 64.405 62.300 -0.103 0.000 1.036 229 V CB -1.537 30.113 31.823 -0.289 0.000 0.664 229 V HN 0.560 nan 8.190 nan 0.000 0.453 230 T N -0.241 114.291 114.554 -0.038 0.000 2.720 230 T HA -0.278 4.080 4.350 0.013 0.000 0.268 230 T C 1.946 176.630 174.700 -0.026 0.000 1.037 230 T CA 1.991 64.090 62.100 -0.003 0.000 1.144 230 T CB -0.220 68.656 68.868 0.013 0.000 0.864 230 T HN 0.453 nan 8.240 nan 0.000 0.444 231 K N 0.298 120.670 120.400 -0.048 0.000 2.057 231 K HA -0.069 4.259 4.320 0.013 0.000 0.207 231 K C 2.183 178.713 176.600 -0.118 0.000 1.049 231 K CA 1.021 57.270 56.287 -0.063 0.000 0.931 231 K CB -0.274 32.191 32.500 -0.058 0.000 0.714 231 K HN 0.139 nan 8.250 nan 0.000 0.440 232 L N 0.790 121.910 121.223 -0.170 0.000 2.156 232 L HA 0.013 4.361 4.340 0.013 0.000 0.208 232 L C 2.123 178.699 176.870 -0.490 0.000 1.095 232 L CA 1.772 56.392 54.840 -0.366 0.000 0.770 232 L CB -0.637 41.222 42.059 -0.334 0.000 0.914 232 L HN 0.241 nan 8.230 nan 0.000 0.439 233 A N -0.893 121.820 122.820 -0.177 0.000 1.902 233 A HA -0.215 4.113 4.320 0.013 0.000 0.217 233 A C 2.172 179.773 177.584 0.027 0.000 1.181 233 A CA 1.680 53.726 52.037 0.014 0.000 0.623 233 A CB -0.518 18.535 19.000 0.088 0.000 0.818 233 A HN 0.546 nan 8.150 nan 0.000 0.443 234 E N -0.765 119.428 120.200 -0.013 0.000 2.077 234 E HA -0.253 4.104 4.350 0.013 0.000 0.193 234 E C 2.279 178.880 176.600 0.001 0.000 0.989 234 E CA 1.337 57.743 56.400 0.009 0.000 0.800 234 E CB -0.153 29.545 29.700 -0.003 0.000 0.746 234 E HN 0.783 nan 8.360 nan 0.000 0.452 235 Q N 0.132 119.890 119.800 -0.071 0.000 2.050 235 Q HA -0.194 4.154 4.340 0.013 0.000 0.202 235 Q C 1.874 177.897 176.000 0.038 0.000 0.980 235 Q CA 1.429 57.193 55.803 -0.066 0.000 0.840 235 Q CB -0.139 28.494 28.738 -0.175 0.000 0.898 235 Q HN 0.482 nan 8.270 nan 0.000 0.424 236 Y N -0.169 120.151 120.300 0.033 0.000 2.224 236 Y HA -0.231 4.326 4.550 0.012 0.000 0.289 236 Y C 2.504 178.426 175.900 0.037 0.000 1.146 236 Y CA 0.253 58.373 58.100 0.035 0.000 1.182 236 Y CB -0.135 38.354 38.460 0.047 0.000 0.983 236 Y HN 0.318 nan 8.280 nan 0.000 0.524 237 A N 0.451 123.394 122.820 0.204 0.000 1.902 237 A HA -0.246 4.082 4.320 0.013 0.000 0.217 237 A C 2.137 179.785 177.584 0.107 0.000 1.181 237 A CA 1.947 54.068 52.037 0.140 0.000 0.623 237 A CB -0.594 18.480 19.000 0.124 0.000 0.818 237 A HN 0.414 nan 8.150 nan 0.000 0.443 238 K N -0.105 120.349 120.400 0.090 0.000 2.025 238 K HA -0.168 4.160 4.320 0.013 0.000 0.207 238 K C 1.853 178.494 176.600 0.067 0.000 1.049 238 K CA 1.646 57.973 56.287 0.068 0.000 0.933 238 K CB -0.191 32.338 32.500 0.048 0.000 0.714 238 K HN 0.615 nan 8.250 nan 0.000 0.438 239 E N -0.104 120.147 120.200 0.085 0.000 2.204 239 E HA -0.155 4.203 4.350 0.013 0.000 0.195 239 E C 1.107 177.741 176.600 0.056 0.000 0.990 239 E CA 1.272 57.717 56.400 0.075 0.000 0.821 239 E CB -0.026 29.738 29.700 0.107 0.000 0.750 239 E HN 0.421 nan 8.360 nan 0.000 0.477 240 N N -1.114 117.623 118.700 0.062 0.000 2.205 240 N HA 0.107 4.855 4.740 0.013 0.000 0.201 240 N C 0.441 175.972 175.510 0.035 0.000 1.128 240 N CA 0.473 53.542 53.050 0.033 0.000 0.867 240 N CB 1.589 40.087 38.487 0.019 0.000 0.996 240 N HN 0.164 nan 8.380 nan 0.000 0.503 241 G N 1.078 109.912 108.800 0.056 0.000 2.176 241 G HA2 -0.292 3.676 3.960 0.013 0.000 0.252 241 G HA3 -0.292 3.676 3.960 0.013 0.000 0.252 241 G C 0.217 175.183 174.900 0.110 0.000 1.024 241 G CA 0.801 45.943 45.100 0.070 0.000 0.755 241 G HN 0.448 nan 8.290 nan 0.000 0.507 242 T N -2.544 112.078 114.554 0.114 0.000 2.948 242 T HA 0.735 5.093 4.350 0.013 0.000 0.285 242 T C 0.121 174.977 174.700 0.260 0.000 1.019 242 T CA -0.149 62.070 62.100 0.198 0.000 1.013 242 T CB 2.157 71.028 68.868 0.006 0.000 1.117 242 T HN 0.876 nan 8.240 nan 0.000 0.533 243 K N 0.586 121.232 120.400 0.410 0.000 2.123 243 K HA 0.704 5.032 4.320 0.013 0.000 0.259 243 K C -1.293 175.415 176.600 0.181 0.000 0.960 243 K CA -1.097 55.310 56.287 0.201 0.000 0.872 243 K CB 1.347 33.901 32.500 0.090 0.000 1.079 243 K HN 0.484 nan 8.250 nan 0.000 0.440 244 L N 3.659 124.959 121.223 0.127 0.000 2.381 244 L HA 0.540 4.888 4.340 0.013 0.000 0.274 244 L C -2.008 174.919 176.870 0.096 0.000 0.988 244 L CA -0.864 54.047 54.840 0.118 0.000 0.824 244 L CB 1.794 43.917 42.059 0.106 0.000 1.263 244 L HN 0.823 nan 8.230 nan 0.000 0.410 245 L N 5.722 127.006 121.223 0.102 0.000 2.438 245 L HA 0.650 4.997 4.340 0.013 0.000 0.270 245 L C -1.929 175.002 176.870 0.101 0.000 0.972 245 L CA -0.253 54.640 54.840 0.088 0.000 0.831 245 L CB 1.793 43.901 42.059 0.082 0.000 1.273 245 L HN 0.586 nan 8.230 nan 0.000 0.405 246 L N 4.557 125.833 121.223 0.087 0.000 2.322 246 L HA 0.765 5.113 4.340 0.013 0.000 0.281 246 L C -0.111 176.808 176.870 0.082 0.000 1.014 246 L CA -0.357 54.542 54.840 0.097 0.000 0.815 246 L CB 1.987 44.097 42.059 0.086 0.000 1.247 246 L HN 0.751 nan 8.230 nan 0.000 0.421 247 T N 0.260 114.872 114.554 0.096 0.000 2.816 247 T HA 0.335 4.693 4.350 0.013 0.000 0.299 247 T C -0.124 174.631 174.700 0.092 0.000 1.230 247 T CA -0.536 61.608 62.100 0.073 0.000 1.007 247 T CB 1.566 70.467 68.868 0.055 0.000 1.289 247 T HN 0.592 nan 8.240 nan 0.000 0.508 248 N N 1.292 120.032 118.700 0.068 0.000 2.205 248 N HA 0.129 4.877 4.740 0.013 0.000 0.201 248 N C -0.767 174.776 175.510 0.055 0.000 1.128 248 N CA -0.042 53.067 53.050 0.098 0.000 0.867 248 N CB 0.579 39.101 38.487 0.058 0.000 0.996 248 N HN 0.563 nan 8.380 nan 0.000 0.503 249 D N 1.139 121.528 120.400 -0.018 0.000 2.392 249 D HA 0.223 4.871 4.640 0.013 0.000 0.228 249 D C -1.785 174.414 176.300 -0.169 0.000 1.074 249 D CA -1.996 51.939 54.000 -0.108 0.000 0.838 249 D CB 2.576 43.335 40.800 -0.068 0.000 1.067 249 D HN -0.128 nan 8.370 nan 0.000 0.511 250 P HA -0.129 nan 4.420 nan 0.000 0.216 250 P C 1.697 178.894 177.300 -0.171 0.000 1.157 250 P CA 0.986 63.875 63.100 -0.352 0.000 0.880 250 P CB 0.339 31.716 31.700 -0.538 0.000 0.791 251 L N -1.011 120.126 121.223 -0.144 0.000 2.201 251 L HA -0.134 4.214 4.340 0.013 0.000 0.212 251 L C 2.380 179.234 176.870 -0.025 0.000 1.105 251 L CA 1.180 55.974 54.840 -0.078 0.000 0.775 251 L CB -0.721 41.292 42.059 -0.077 0.000 0.913 251 L HN -0.007 nan 8.230 nan 0.000 0.440 252 E N 0.277 120.456 120.200 -0.034 0.000 2.107 252 E HA -0.123 4.235 4.350 0.013 0.000 0.191 252 E C 2.313 178.941 176.600 0.047 0.000 0.982 252 E CA 1.247 57.648 56.400 0.001 0.000 0.809 252 E CB -0.060 29.633 29.700 -0.012 0.000 0.756 252 E HN 0.431 nan 8.360 nan 0.000 0.459 253 A N 1.367 124.205 122.820 0.030 0.000 1.898 253 A HA -0.032 4.295 4.320 0.013 0.000 0.216 253 A C 2.360 179.984 177.584 0.067 0.000 1.181 253 A CA 1.837 53.913 52.037 0.066 0.000 0.620 253 A CB -0.444 18.598 19.000 0.070 0.000 0.819 253 A HN 0.243 nan 8.150 nan 0.000 0.442 254 A N -1.333 121.506 122.820 0.032 0.000 2.014 254 A HA -0.058 4.270 4.320 0.013 0.000 0.218 254 A C 1.313 178.916 177.584 0.032 0.000 1.163 254 A CA 0.506 52.552 52.037 0.016 0.000 0.652 254 A CB -0.726 18.249 19.000 -0.041 0.000 0.808 254 A HN 0.672 nan 8.150 nan 0.000 0.449 255 H N 0.057 119.115 119.070 -0.020 0.000 3.091 255 H HA 0.226 4.790 4.556 0.013 0.000 0.289 255 H C 1.419 176.749 175.328 0.003 0.000 0.995 255 H CA 1.085 57.124 56.048 -0.015 0.000 1.461 255 H CB -0.018 29.733 29.762 -0.018 0.000 1.510 255 H HN 0.533 nan 8.280 nan 0.000 0.546 256 G N 3.668 112.188 108.800 -0.466 0.000 2.168 256 G HA2 -0.263 3.705 3.960 0.013 0.000 0.263 256 G HA3 -0.263 3.705 3.960 0.013 0.000 0.263 256 G C 0.683 175.528 174.900 -0.092 0.000 0.977 256 G CA 0.320 45.232 45.100 -0.313 0.000 0.659 256 G HN 0.971 nan 8.290 nan 0.000 0.533 257 G N -0.483 108.300 108.800 -0.028 0.000 2.406 257 G HA2 0.451 4.418 3.960 0.013 0.000 0.251 257 G HA3 0.451 4.418 3.960 0.013 0.000 0.251 257 G C 0.798 175.754 174.900 0.093 0.000 1.271 257 G CA 0.221 45.348 45.100 0.045 0.000 0.859 257 G HN 0.222 nan 8.290 nan 0.000 0.540 258 N N 0.106 118.858 118.700 0.087 0.000 2.333 258 N HA -0.051 4.696 4.740 0.013 0.000 0.178 258 N C 0.291 175.941 175.510 0.233 0.000 1.018 258 N CA 0.678 53.798 53.050 0.118 0.000 0.882 258 N CB 0.594 39.028 38.487 -0.088 0.000 0.984 258 N HN 0.254 nan 8.380 nan 0.000 0.434 259 V N 2.439 122.466 119.914 0.189 0.000 2.443 259 V HA 0.362 4.490 4.120 0.013 0.000 0.293 259 V C -0.137 176.088 176.094 0.219 0.000 1.021 259 V CA -0.671 61.769 62.300 0.233 0.000 0.848 259 V CB 2.226 34.154 31.823 0.175 0.000 0.998 259 V HN 0.010 nan 8.190 nan 0.000 0.424 260 L N 6.166 127.565 121.223 0.293 0.000 2.290 260 L HA 0.585 4.933 4.340 0.013 0.000 0.284 260 L C -0.543 176.430 176.870 0.170 0.000 1.078 260 L CA -0.015 54.986 54.840 0.268 0.000 0.815 260 L CB 0.874 43.151 42.059 0.365 0.000 1.162 260 L HN 0.504 nan 8.230 nan 0.000 0.435 261 I N 2.475 123.087 120.570 0.071 0.000 2.545 261 I HA 0.541 4.719 4.170 0.013 0.000 0.292 261 I C -0.070 175.858 176.117 -0.314 0.000 1.040 261 I CA -0.203 61.051 61.300 -0.076 0.000 1.068 261 I CB 2.353 40.461 38.000 0.180 0.000 1.251 261 I HN 0.513 nan 8.210 nan 0.000 0.424 262 T N 2.636 116.931 114.554 -0.431 0.000 2.754 262 T HA 0.554 4.912 4.350 0.013 0.000 0.296 262 T C -2.136 172.166 174.700 -0.663 0.000 1.205 262 T CA -0.270 61.430 62.100 -0.666 0.000 1.009 262 T CB 2.099 70.879 68.868 -0.147 0.000 1.368 262 T HN 0.758 nan 8.240 nan 0.000 0.509 263 D N -0.683 119.390 120.400 -0.545 0.000 2.671 263 D HA 0.291 4.939 4.640 0.013 0.000 0.273 263 D C -0.990 175.200 176.300 -0.185 0.000 1.264 263 D CA -0.174 53.523 54.000 -0.504 0.000 0.788 263 D CB 1.898 42.701 40.800 0.004 0.000 1.324 263 D HN 0.475 nan 8.370 nan 0.000 0.424 264 T N 2.040 116.543 114.554 -0.084 0.000 2.778 264 T HA 0.079 4.437 4.350 0.013 0.000 0.282 264 T C 1.042 175.665 174.700 -0.129 0.000 0.983 264 T CA 0.388 62.396 62.100 -0.153 0.000 1.193 264 T CB -0.113 68.721 68.868 -0.056 0.000 0.938 264 T HN 0.367 nan 8.240 nan 0.000 0.523 265 W N 6.207 127.342 121.300 -0.276 0.000 2.780 265 W HA 0.056 4.725 4.660 0.014 0.000 0.272 265 W C 1.753 177.921 176.519 -0.585 0.000 1.116 265 W CA 0.465 57.452 57.345 -0.598 0.000 1.600 265 W CB -1.342 27.346 29.460 -1.287 0.000 1.086 265 W HN 0.749 nan 8.180 nan 0.000 0.584 266 I N 1.893 122.350 120.570 -0.189 0.000 2.182 266 I HA -0.268 3.910 4.170 0.013 0.000 0.248 266 I C 1.502 177.575 176.117 -0.073 0.000 1.073 266 I CA 1.720 62.969 61.300 -0.085 0.000 1.335 266 I CB -1.616 36.276 38.000 -0.181 0.000 1.031 266 I HN -0.230 nan 8.210 nan 0.000 0.420 267 S N 1.636 117.272 115.700 -0.107 0.000 3.068 267 S HA -0.016 4.461 4.470 0.013 0.000 0.358 267 S C 0.854 175.455 174.600 0.002 0.000 1.007 267 S CA 0.265 58.435 58.200 -0.050 0.000 1.853 267 S CB -0.293 62.878 63.200 -0.048 0.000 1.250 267 S HN 0.302 nan 8.310 nan 0.000 0.639 268 M N 2.402 122.011 119.600 0.014 0.000 2.404 268 M HA 0.194 4.682 4.480 0.013 0.000 0.271 268 M C 1.647 177.969 176.300 0.036 0.000 1.128 268 M CA 0.550 55.876 55.300 0.044 0.000 0.982 268 M CB -0.848 31.784 32.600 0.052 0.000 1.445 268 M HN 0.804 nan 8.290 nan 0.000 0.495 269 G N 2.281 111.095 108.800 0.023 0.000 3.879 269 G HA2 -0.342 3.625 3.960 0.013 0.000 0.318 269 G HA3 -0.342 3.625 3.960 0.013 0.000 0.318 269 G C 0.149 175.056 174.900 0.012 0.000 1.344 269 G CA 0.425 45.538 45.100 0.022 0.000 1.024 269 G HN 0.449 nan 8.290 nan 0.000 0.681 270 R N 0.717 121.229 120.500 0.019 0.000 2.797 270 R HA 0.529 4.876 4.340 0.013 0.000 0.230 270 R C -0.838 175.475 176.300 0.022 0.000 1.591 270 R CA 0.243 56.352 56.100 0.016 0.000 1.501 270 R CB 0.934 31.241 30.300 0.013 0.000 1.524 270 R HN 0.569 nan 8.270 nan 0.000 0.711 271 E N 1.622 121.839 120.200 0.028 0.000 2.183 271 E HA 0.142 4.499 4.350 0.013 0.000 0.250 271 E C -0.026 176.594 176.600 0.032 0.000 0.901 271 E CA -0.189 56.230 56.400 0.031 0.000 0.741 271 E CB 0.640 30.363 29.700 0.038 0.000 1.182 271 E HN 0.362 nan 8.360 nan 0.000 0.425 272 E N 2.310 122.526 120.200 0.026 0.000 2.276 272 E HA -0.366 3.992 4.350 0.013 0.000 0.226 272 E C 1.440 178.058 176.600 0.031 0.000 1.090 272 E CA 2.252 58.667 56.400 0.026 0.000 0.930 272 E CB 0.035 29.747 29.700 0.021 0.000 0.791 272 E HN 0.688 nan 8.360 nan 0.000 0.467 273 E N 1.198 121.418 120.200 0.034 0.000 2.338 273 E HA -0.230 4.128 4.350 0.013 0.000 0.197 273 E C 1.729 178.360 176.600 0.052 0.000 1.007 273 E CA 0.853 57.277 56.400 0.039 0.000 0.849 273 E CB 0.022 29.744 29.700 0.036 0.000 0.774 273 E HN 0.168 nan 8.360 nan 0.000 0.506 274 K N 1.932 122.367 120.400 0.058 0.000 2.006 274 K HA -0.372 3.956 4.320 0.013 0.000 0.233 274 K C 1.556 178.206 176.600 0.084 0.000 0.974 274 K CA 2.264 58.597 56.287 0.075 0.000 1.058 274 K CB -1.078 31.462 32.500 0.066 0.000 0.697 274 K HN 0.257 nan 8.250 nan 0.000 0.518 275 K N 0.442 120.888 120.400 0.077 0.000 4.812 275 K HA -0.355 3.972 4.320 0.013 0.000 0.358 275 K C 1.870 178.527 176.600 0.094 0.000 0.655 275 K CA 2.488 58.822 56.287 0.078 0.000 1.499 275 K CB -0.753 31.783 32.500 0.061 0.000 1.398 275 K HN 0.478 nan 8.250 nan 0.000 0.574 276 K N 0.166 120.631 120.400 0.108 0.000 2.062 276 K HA 0.027 4.355 4.320 0.013 0.000 0.205 276 K C 2.043 178.745 176.600 0.169 0.000 1.051 276 K CA 1.213 57.580 56.287 0.133 0.000 0.941 276 K CB -0.029 32.562 32.500 0.152 0.000 0.719 276 K HN 0.210 nan 8.250 nan 0.000 0.440 277 R N 0.442 121.055 120.500 0.188 0.000 2.285 277 R HA -0.030 4.317 4.340 0.013 0.000 0.213 277 R C 1.942 178.363 176.300 0.202 0.000 1.068 277 R CA 0.611 56.819 56.100 0.180 0.000 1.004 277 R CB 0.018 30.381 30.300 0.106 0.000 0.873 277 R HN 0.230 nan 8.270 nan 0.000 0.467 278 L N -0.275 121.058 121.223 0.182 0.000 2.221 278 L HA -0.066 4.282 4.340 0.013 0.000 0.202 278 L C 2.707 179.664 176.870 0.145 0.000 1.074 278 L CA 0.718 55.691 54.840 0.221 0.000 0.795 278 L CB -0.233 41.928 42.059 0.170 0.000 0.960 278 L HN 0.157 nan 8.230 nan 0.000 0.458 279 Q N 0.259 120.117 119.800 0.096 0.000 2.046 279 Q HA -0.186 4.162 4.340 0.013 0.000 0.200 279 Q C 2.118 178.115 176.000 -0.005 0.000 0.975 279 Q CA 1.800 57.634 55.803 0.052 0.000 0.836 279 Q CB 0.064 28.835 28.738 0.055 0.000 0.896 279 Q HN 0.491 nan 8.270 nan 0.000 0.428 280 A N -0.493 122.304 122.820 -0.038 0.000 1.968 280 A HA -0.078 4.250 4.320 0.013 0.000 0.217 280 A C 1.417 178.695 177.584 -0.509 0.000 1.169 280 A CA 0.765 52.677 52.037 -0.209 0.000 0.638 280 A CB -0.482 18.393 19.000 -0.209 0.000 0.812 280 A HN 0.390 nan 8.150 nan 0.000 0.446 281 F N 0.026 119.649 119.950 -0.545 0.000 2.693 281 F HA 0.196 4.732 4.527 0.015 0.000 0.303 281 F C 0.958 176.384 175.800 -0.623 0.000 1.097 281 F CA -0.050 57.386 58.000 -0.939 0.000 1.330 281 F CB 0.097 38.257 39.000 -1.401 0.000 1.067 281 F HN 0.184 nan 8.300 nan 0.000 0.565 282 Q N 0.056 119.803 119.800 -0.088 0.000 2.289 282 Q HA 0.366 4.714 4.340 0.013 0.000 0.273 282 Q C 1.123 177.163 176.000 0.067 0.000 1.029 282 Q CA 0.985 56.811 55.803 0.037 0.000 0.896 282 Q CB 0.661 29.431 28.738 0.055 0.000 1.182 282 Q HN 0.507 nan 8.270 nan 0.000 0.385 283 G N 2.026 110.877 108.800 0.085 0.000 2.179 283 G HA2 -0.282 3.686 3.960 0.013 0.000 0.220 283 G HA3 -0.282 3.686 3.960 0.013 0.000 0.220 283 G C 0.092 174.960 174.900 -0.054 0.000 0.990 283 G CA -0.269 44.841 45.100 0.017 0.000 0.646 283 G HN 0.672 nan 8.290 nan 0.000 0.517 284 Y N 1.119 121.340 120.300 -0.131 0.000 2.466 284 Y HA 0.350 4.908 4.550 0.013 0.000 0.272 284 Y C 1.672 177.693 175.900 0.202 0.000 1.169 284 Y CA 0.591 58.632 58.100 -0.098 0.000 1.285 284 Y CB 0.385 38.589 38.460 -0.428 0.000 1.078 284 Y HN 0.446 nan 8.280 nan 0.000 0.523 285 Q N 1.132 121.155 119.800 0.371 0.000 2.297 285 Q HA 0.212 4.559 4.340 0.013 0.000 0.267 285 Q C -0.623 175.445 176.000 0.112 0.000 1.006 285 Q CA -0.235 55.758 55.803 0.316 0.000 0.896 285 Q CB 0.761 29.639 28.738 0.233 0.000 1.186 285 Q HN -0.010 nan 8.270 nan 0.000 0.392 286 V N 5.314 125.278 119.914 0.083 0.000 2.470 286 V HA 0.186 4.313 4.120 0.013 0.000 0.276 286 V C 0.588 176.626 176.094 -0.093 0.000 1.040 286 V CA 0.206 62.489 62.300 -0.028 0.000 1.008 286 V CB 0.426 32.246 31.823 -0.005 0.000 0.990 286 V HN 0.989 nan 8.190 nan 0.000 0.477 287 T N 2.424 116.909 114.554 -0.114 0.000 2.742 287 T HA 0.439 4.796 4.350 0.013 0.000 0.282 287 T C 0.780 175.382 174.700 -0.164 0.000 1.025 287 T CA -0.911 61.123 62.100 -0.111 0.000 1.020 287 T CB 1.430 70.261 68.868 -0.061 0.000 1.317 287 T HN 0.184 nan 8.240 nan 0.000 0.538 288 M N 0.388 119.915 119.600 -0.121 0.000 2.549 288 M HA 0.058 4.546 4.480 0.013 0.000 0.260 288 M C 1.680 177.888 176.300 -0.153 0.000 1.076 288 M CA 1.001 56.216 55.300 -0.142 0.000 1.090 288 M CB -1.076 31.498 32.600 -0.044 0.000 1.418 288 M HN 0.569 nan 8.290 nan 0.000 0.486 289 K N -0.444 119.885 120.400 -0.118 0.000 2.148 289 K HA -0.015 4.312 4.320 0.013 0.000 0.204 289 K C 1.917 178.434 176.600 -0.139 0.000 1.050 289 K CA 1.279 57.505 56.287 -0.102 0.000 0.942 289 K CB -0.777 31.679 32.500 -0.073 0.000 0.724 289 K HN 0.318 nan 8.250 nan 0.000 0.446 290 T N 1.303 115.751 114.554 -0.177 0.000 2.812 290 T HA -0.042 4.315 4.350 0.013 0.000 0.264 290 T C 2.021 176.540 174.700 -0.303 0.000 1.042 290 T CA 1.304 63.284 62.100 -0.199 0.000 1.140 290 T CB -0.170 68.589 68.868 -0.183 0.000 0.870 290 T HN 0.278 nan 8.240 nan 0.000 0.445 291 A N 1.582 124.107 122.820 -0.491 0.000 1.969 291 A HA -0.052 4.275 4.320 0.013 0.000 0.218 291 A C 2.199 179.446 177.584 -0.563 0.000 1.169 291 A CA 1.607 53.107 52.037 -0.894 0.000 0.635 291 A CB -0.527 17.630 19.000 -1.406 0.000 0.810 291 A HN 0.446 nan 8.150 nan 0.000 0.445 292 K N -0.522 119.704 120.400 -0.290 0.000 2.211 292 K HA -0.072 4.255 4.320 0.013 0.000 0.204 292 K C 1.432 177.979 176.600 -0.088 0.000 1.047 292 K CA 1.399 57.606 56.287 -0.132 0.000 0.935 292 K CB -0.131 32.321 32.500 -0.080 0.000 0.728 292 K HN 0.261 nan 8.250 nan 0.000 0.452 293 V N 0.647 120.497 119.914 -0.106 0.000 3.354 293 V HA 0.114 4.241 4.120 0.013 0.000 0.258 293 V C 0.848 176.898 176.094 -0.074 0.000 1.159 293 V CA 0.552 62.832 62.300 -0.033 0.000 1.125 293 V CB 0.203 32.018 31.823 -0.013 0.000 0.774 293 V HN 0.376 nan 8.190 nan 0.000 0.464 294 A N 0.273 123.013 122.820 -0.133 0.000 2.327 294 A HA 0.704 5.031 4.320 0.013 0.000 0.255 294 A C 0.722 178.303 177.584 -0.005 0.000 1.099 294 A CA 0.320 52.304 52.037 -0.089 0.000 0.801 294 A CB 0.109 19.027 19.000 -0.137 0.000 1.062 294 A HN 0.544 nan 8.150 nan 0.000 0.496 295 A N 0.048 122.905 122.820 0.061 0.000 2.448 295 A HA 0.396 4.723 4.320 0.013 0.000 0.239 295 A C 1.657 179.376 177.584 0.225 0.000 1.080 295 A CA 0.447 52.541 52.037 0.095 0.000 0.779 295 A CB -0.338 18.713 19.000 0.086 0.000 1.026 295 A HN 1.907 nan 8.150 nan 0.000 0.499 296 S N 0.296 116.100 115.700 0.174 0.000 2.383 296 S HA -0.182 4.296 4.470 0.013 0.000 0.229 296 S C 0.841 175.572 174.600 0.217 0.000 1.030 296 S CA 1.445 59.768 58.200 0.205 0.000 1.002 296 S CB -0.496 62.776 63.200 0.121 0.000 0.829 296 S HN 0.847 nan 8.310 nan 0.000 0.467 297 D N 1.678 122.197 120.400 0.197 0.000 2.352 297 D HA 0.011 4.659 4.640 0.013 0.000 0.236 297 D C 0.759 177.200 176.300 0.236 0.000 1.148 297 D CA -0.765 53.351 54.000 0.193 0.000 0.844 297 D CB -1.132 39.832 40.800 0.274 0.000 0.933 297 D HN 0.775 nan 8.370 nan 0.000 0.507 298 W N 2.165 123.566 121.300 0.168 0.000 2.209 298 W HA 0.325 4.992 4.660 0.012 0.000 0.344 298 W C -0.574 176.035 176.519 0.151 0.000 1.285 298 W CA -0.022 57.422 57.345 0.165 0.000 1.267 298 W CB -0.182 29.341 29.460 0.104 0.000 1.167 298 W HN -0.017 nan 8.180 nan 0.000 0.574 299 T N 0.541 115.271 114.554 0.294 0.000 2.865 299 T HA 0.710 5.067 4.350 0.013 0.000 0.294 299 T C -1.579 173.368 174.700 0.412 0.000 1.119 299 T CA -0.821 61.307 62.100 0.047 0.000 1.007 299 T CB 2.610 71.371 68.868 -0.179 0.000 1.225 299 T HN 0.492 nan 8.240 nan 0.000 0.515 300 F N 0.646 120.661 119.950 0.109 0.000 2.556 300 F HA 0.780 5.314 4.527 0.012 0.000 0.314 300 F C -1.947 173.871 175.800 0.031 0.000 1.106 300 F CA -1.370 56.721 58.000 0.153 0.000 0.911 300 F CB 1.301 40.441 39.000 0.233 0.000 1.190 300 F HN 0.643 nan 8.300 nan 0.000 0.448 301 L N 5.544 126.258 121.223 -0.848 0.000 2.341 301 L HA 0.567 4.915 4.340 0.013 0.000 0.267 301 L C -1.403 174.916 176.870 -0.919 0.000 1.009 301 L CA -0.980 53.449 54.840 -0.685 0.000 0.819 301 L CB 2.214 44.121 42.059 -0.254 0.000 1.323 301 L HN 0.629 nan 8.230 nan 0.000 0.425 302 H N 0.770 119.509 119.070 -0.551 0.000 3.188 302 H HA 0.104 4.667 4.556 0.012 0.000 0.325 302 H C 0.285 175.541 175.328 -0.120 0.000 1.033 302 H CA -1.083 54.808 56.048 -0.262 0.000 1.443 302 H CB 1.771 31.495 29.762 -0.062 0.000 1.968 302 H HN 0.871 nan 8.280 nan 0.000 0.449 303 C N 3.914 123.335 119.300 0.202 0.000 2.409 303 C HA 0.199 4.667 4.460 0.013 0.000 0.284 303 C C 1.182 176.286 174.990 0.191 0.000 1.354 303 C CA 0.200 59.308 59.018 0.151 0.000 1.787 303 C CB -1.582 26.230 27.740 0.120 0.000 1.900 303 C HN 0.733 nan 8.230 nan 0.000 0.520 304 L N -1.660 119.784 121.223 0.368 0.000 0.585 304 L HA -0.086 4.262 4.340 0.013 0.000 0.356 304 L C -2.107 174.841 176.870 0.131 0.000 0.995 304 L CA 0.093 54.999 54.840 0.109 0.000 1.223 304 L CB -1.260 40.805 42.059 0.009 0.000 0.010 304 L HN 0.147 nan 8.230 nan 0.000 0.091 305 P HA 0.100 nan 4.420 nan 0.000 0.271 305 P C -1.093 176.152 177.300 -0.092 0.000 1.218 305 P CA -0.064 63.026 63.100 -0.018 0.000 0.780 305 P CB 0.966 32.662 31.700 -0.006 0.000 0.901 306 R N 2.857 123.175 120.500 -0.304 0.000 2.407 306 R HA 0.295 4.643 4.340 0.013 0.000 0.303 306 R C -0.393 175.706 176.300 -0.335 0.000 0.981 306 R CA -0.512 55.300 56.100 -0.481 0.000 0.905 306 R CB 0.885 30.612 30.300 -0.956 0.000 1.099 306 R HN 0.412 nan 8.270 nan 0.000 0.459 307 K N 4.314 124.561 120.400 -0.255 0.000 2.185 307 K HA 0.344 4.671 4.320 0.013 0.000 0.240 307 K C -1.749 174.681 176.600 -0.284 0.000 0.983 307 K CA -2.142 53.995 56.287 -0.250 0.000 0.873 307 K CB 1.632 33.989 32.500 -0.239 0.000 1.118 307 K HN 0.366 nan 8.250 nan 0.000 0.441 308 P HA -0.129 nan 4.420 nan 0.000 0.220 308 P C 0.361 177.536 177.300 -0.208 0.000 1.148 308 P CA 1.358 64.339 63.100 -0.198 0.000 0.803 308 P CB 0.509 32.130 31.700 -0.132 0.000 0.782 309 E N 0.774 120.781 120.200 -0.322 0.000 2.077 309 E HA -0.186 4.172 4.350 0.013 0.000 0.193 309 E C 1.871 178.180 176.600 -0.485 0.000 0.989 309 E CA 1.402 57.527 56.400 -0.458 0.000 0.800 309 E CB -0.750 28.452 29.700 -0.829 0.000 0.746 309 E HN 0.404 nan 8.360 nan 0.000 0.452 310 E N -0.377 119.488 120.200 -0.557 0.000 2.285 310 E HA 0.076 4.434 4.350 0.013 0.000 0.194 310 E C 0.067 176.721 176.600 0.090 0.000 0.997 310 E CA 0.319 56.613 56.400 -0.176 0.000 0.845 310 E CB 0.439 30.032 29.700 -0.177 0.000 0.782 310 E HN 0.058 nan 8.360 nan 0.000 0.491 311 V N 1.343 121.256 119.914 -0.001 0.000 3.000 311 V HA 0.218 4.346 4.120 0.013 0.000 0.300 311 V C -1.860 174.194 176.094 -0.067 0.000 1.251 311 V CA -0.985 61.306 62.300 -0.016 0.000 0.972 311 V CB 2.148 33.992 31.823 0.035 0.000 1.065 311 V HN 0.173 nan 8.190 nan 0.000 0.431 312 D N 3.217 123.581 120.400 -0.060 0.000 2.423 312 D HA 0.272 4.919 4.640 0.013 0.000 0.255 312 D C 0.464 176.776 176.300 0.020 0.000 1.174 312 D CA -0.204 53.780 54.000 -0.027 0.000 1.008 312 D CB 0.896 41.691 40.800 -0.009 0.000 1.101 312 D HN 0.457 nan 8.370 nan 0.000 0.516 313 D N -0.687 119.766 120.400 0.089 0.000 2.219 313 D HA -0.130 4.518 4.640 0.013 0.000 0.205 313 D C 1.500 177.968 176.300 0.280 0.000 0.970 313 D CA 0.831 54.986 54.000 0.259 0.000 0.851 313 D CB 0.001 40.964 40.800 0.273 0.000 0.943 313 D HN 0.635 nan 8.370 nan 0.000 0.488 314 E N -0.008 120.279 120.200 0.145 0.000 2.072 314 E HA -0.118 4.240 4.350 0.013 0.000 0.191 314 E C 1.943 178.612 176.600 0.115 0.000 0.985 314 E CA 0.676 57.153 56.400 0.127 0.000 0.801 314 E CB 0.306 30.051 29.700 0.076 0.000 0.750 314 E HN 0.040 nan 8.360 nan 0.000 0.452 315 V N 0.532 120.460 119.914 0.023 0.000 2.346 315 V HA -0.182 3.945 4.120 0.013 0.000 0.244 315 V C 2.022 178.034 176.094 -0.138 0.000 1.037 315 V CA 1.491 63.750 62.300 -0.069 0.000 1.029 315 V CB -0.551 31.075 31.823 -0.329 0.000 0.663 315 V HN 0.308 nan 8.190 nan 0.000 0.454 316 F N 0.207 119.971 119.950 -0.310 0.000 2.161 316 F HA -0.205 4.330 4.527 0.013 0.000 0.300 316 F C 1.767 177.401 175.800 -0.276 0.000 1.089 316 F CA 1.685 59.489 58.000 -0.328 0.000 1.282 316 F CB -0.117 38.633 39.000 -0.417 0.000 1.010 316 F HN 0.229 nan 8.300 nan 0.000 0.485 317 Y N -0.760 119.626 120.300 0.143 0.000 2.607 317 Y HA 0.245 4.802 4.550 0.012 0.000 0.266 317 Y C 1.124 177.059 175.900 0.058 0.000 1.178 317 Y CA -0.240 57.920 58.100 0.100 0.000 1.226 317 Y CB -0.219 38.349 38.460 0.181 0.000 1.144 317 Y HN -0.150 nan 8.280 nan 0.000 0.528 318 S N 2.403 118.193 115.700 0.149 0.000 2.563 318 S HA 0.002 4.480 4.470 0.013 0.000 0.284 318 S C -1.002 173.619 174.600 0.036 0.000 1.331 318 S CA -1.142 57.120 58.200 0.102 0.000 1.047 318 S CB 0.717 63.995 63.200 0.130 0.000 0.859 318 S HN 0.170 nan 8.310 nan 0.000 0.514 319 P HA -0.130 nan 4.420 nan 0.000 0.220 319 P C 0.805 178.029 177.300 -0.126 0.000 1.144 319 P CA 1.060 64.137 63.100 -0.039 0.000 0.800 319 P CB 0.036 31.716 31.700 -0.033 0.000 0.772 320 R N -0.441 119.916 120.500 -0.237 0.000 2.299 320 R HA 0.111 4.459 4.340 0.013 0.000 0.197 320 R C 1.155 177.301 176.300 -0.255 0.000 0.971 320 R CA 0.198 56.032 56.100 -0.444 0.000 1.030 320 R CB -0.644 29.006 30.300 -1.084 0.000 0.932 320 R HN 0.132 nan 8.270 nan 0.000 0.477 321 S N 1.274 116.925 115.700 -0.082 0.000 2.455 321 S HA 0.211 4.688 4.470 0.013 0.000 0.278 321 S C 0.911 175.452 174.600 -0.098 0.000 1.216 321 S CA -0.401 57.808 58.200 0.015 0.000 1.055 321 S CB 0.375 63.562 63.200 -0.023 0.000 0.939 321 S HN 0.200 nan 8.310 nan 0.000 0.494 322 L N 5.769 126.914 121.223 -0.130 0.000 2.741 322 L HA 0.178 4.525 4.340 0.013 0.000 0.237 322 L C 1.688 178.447 176.870 -0.185 0.000 1.178 322 L CA -0.130 54.618 54.840 -0.154 0.000 0.973 322 L CB -0.051 41.901 42.059 -0.177 0.000 1.255 322 L HN 0.525 nan 8.230 nan 0.000 0.498 323 V N 0.135 119.853 119.914 -0.327 0.000 2.287 323 V HA -0.308 3.820 4.120 0.013 0.000 0.248 323 V C 2.071 177.861 176.094 -0.507 0.000 1.053 323 V CA 2.370 64.352 62.300 -0.530 0.000 1.027 323 V CB -0.397 30.860 31.823 -0.943 0.000 0.646 323 V HN 0.387 nan 8.190 nan 0.000 0.447 324 F N -0.779 119.105 119.950 -0.110 0.000 2.335 324 F HA 0.047 4.581 4.527 0.011 0.000 0.296 324 F C 0.040 175.835 175.800 -0.008 0.000 1.091 324 F CA 0.678 58.653 58.000 -0.043 0.000 1.399 324 F CB -1.672 37.311 39.000 -0.028 0.000 1.067 324 F HN 0.279 nan 8.300 nan 0.000 0.520 325 P HA -0.232 nan 4.420 nan 0.000 0.216 325 P C 1.402 178.749 177.300 0.079 0.000 1.150 325 P CA 1.642 64.803 63.100 0.101 0.000 0.843 325 P CB -0.040 31.698 31.700 0.064 0.000 0.787 326 E N -0.314 119.895 120.200 0.016 0.000 2.031 326 E HA -0.204 4.154 4.350 0.013 0.000 0.193 326 E C 1.948 178.557 176.600 0.014 0.000 0.994 326 E CA 1.309 57.708 56.400 -0.002 0.000 0.800 326 E CB -0.541 29.119 29.700 -0.067 0.000 0.752 326 E HN 0.063 nan 8.360 nan 0.000 0.447 327 A N 1.339 124.166 122.820 0.012 0.000 1.908 327 A HA -0.254 4.074 4.320 0.013 0.000 0.218 327 A C 2.094 179.711 177.584 0.055 0.000 1.181 327 A CA 1.773 53.833 52.037 0.039 0.000 0.627 327 A CB -0.661 18.390 19.000 0.086 0.000 0.818 327 A HN 0.489 nan 8.150 nan 0.000 0.445 328 E N -0.039 120.216 120.200 0.093 0.000 2.077 328 E HA -0.220 4.138 4.350 0.013 0.000 0.193 328 E C 1.168 177.819 176.600 0.085 0.000 0.989 328 E CA 1.249 57.703 56.400 0.090 0.000 0.800 328 E CB -0.179 29.623 29.700 0.171 0.000 0.746 328 E HN 0.529 nan 8.360 nan 0.000 0.452 329 N N 0.660 119.449 118.700 0.149 0.000 2.609 329 N HA -0.072 4.675 4.740 0.013 0.000 0.190 329 N C 1.362 176.923 175.510 0.086 0.000 1.157 329 N CA 0.305 53.475 53.050 0.200 0.000 0.918 329 N CB -0.088 38.509 38.487 0.183 0.000 0.978 329 N HN 0.140 nan 8.380 nan 0.000 0.448 330 R N 0.940 121.447 120.500 0.012 0.000 2.120 330 R HA -0.067 4.280 4.340 0.013 0.000 0.234 330 R C 1.994 178.258 176.300 -0.060 0.000 1.123 330 R CA 0.803 56.891 56.100 -0.021 0.000 0.975 330 R CB -0.261 30.028 30.300 -0.018 0.000 0.866 330 R HN 0.375 nan 8.270 nan 0.000 0.446 331 K N -0.249 120.049 120.400 -0.171 0.000 2.007 331 K HA -0.137 4.191 4.320 0.013 0.000 0.206 331 K C 2.004 178.404 176.600 -0.332 0.000 1.047 331 K CA 1.330 57.410 56.287 -0.344 0.000 0.937 331 K CB -0.171 31.956 32.500 -0.623 0.000 0.718 331 K HN 0.118 nan 8.250 nan 0.000 0.438 332 W N 0.977 122.294 121.300 0.029 0.000 2.402 332 W HA -0.150 4.519 4.660 0.015 0.000 0.286 332 W C 2.424 178.957 176.519 0.023 0.000 1.221 332 W CA 1.287 58.648 57.345 0.026 0.000 1.257 332 W CB -0.526 28.958 29.460 0.039 0.000 1.120 332 W HN 0.283 nan 8.180 nan 0.000 0.551 333 T N -1.573 113.090 114.554 0.182 0.000 2.857 333 T HA -0.166 4.192 4.350 0.013 0.000 0.266 333 T C 1.714 176.450 174.700 0.059 0.000 1.048 333 T CA 1.041 63.206 62.100 0.107 0.000 1.139 333 T CB -0.588 68.318 68.868 0.063 0.000 0.874 333 T HN 0.007 nan 8.240 nan 0.000 0.455 334 I N 1.020 121.611 120.570 0.035 0.000 2.493 334 I HA 0.128 4.305 4.170 0.013 0.000 0.254 334 I C 2.280 178.432 176.117 0.059 0.000 1.160 334 I CA 0.800 62.126 61.300 0.042 0.000 1.445 334 I CB -0.506 37.519 38.000 0.042 0.000 1.086 334 I HN 0.240 nan 8.210 nan 0.000 0.433 335 M N -0.372 119.255 119.600 0.045 0.000 2.132 335 M HA -0.158 4.330 4.480 0.013 0.000 0.263 335 M C 2.313 178.637 176.300 0.041 0.000 1.065 335 M CA 1.901 57.222 55.300 0.035 0.000 1.122 335 M CB -0.503 32.127 32.600 0.050 0.000 1.365 335 M HN 0.340 nan 8.290 nan 0.000 0.411 336 A N -0.271 122.590 122.820 0.069 0.000 1.930 336 A HA -0.085 4.242 4.320 0.013 0.000 0.217 336 A C 2.224 179.842 177.584 0.056 0.000 1.175 336 A CA 1.382 53.450 52.037 0.053 0.000 0.627 336 A CB -0.964 18.069 19.000 0.055 0.000 0.815 336 A HN 0.280 nan 8.150 nan 0.000 0.443 337 V N 0.110 120.056 119.914 0.054 0.000 2.252 337 V HA -0.342 3.786 4.120 0.013 0.000 0.249 337 V C 2.727 178.873 176.094 0.086 0.000 1.056 337 V CA 2.245 64.578 62.300 0.056 0.000 1.022 337 V CB -0.680 31.163 31.823 0.033 0.000 0.641 337 V HN 0.514 nan 8.190 nan 0.000 0.445 338 M N -0.677 118.981 119.600 0.097 0.000 2.080 338 M HA -0.128 4.360 4.480 0.013 0.000 0.260 338 M C 2.231 178.575 176.300 0.072 0.000 1.068 338 M CA 1.663 57.040 55.300 0.128 0.000 1.109 338 M CB -1.280 31.424 32.600 0.173 0.000 1.342 338 M HN 0.272 nan 8.290 nan 0.000 0.405 339 V N 0.600 120.530 119.914 0.027 0.000 2.358 339 V HA -0.224 3.903 4.120 0.013 0.000 0.246 339 V C 2.568 178.720 176.094 0.097 0.000 1.047 339 V CA 1.996 64.305 62.300 0.016 0.000 1.035 339 V CB -0.986 30.819 31.823 -0.031 0.000 0.658 339 V HN 0.600 nan 8.190 nan 0.000 0.452 340 S N -0.161 115.622 115.700 0.137 0.000 2.406 340 S HA -0.021 4.457 4.470 0.013 0.000 0.228 340 S C 1.838 176.530 174.600 0.152 0.000 1.020 340 S CA 1.081 59.401 58.200 0.200 0.000 0.965 340 S CB -0.440 62.933 63.200 0.288 0.000 0.798 340 S HN 0.522 nan 8.310 nan 0.000 0.488 341 L N -0.027 121.275 121.223 0.131 0.000 2.418 341 L HA 0.293 4.641 4.340 0.013 0.000 0.218 341 L C 1.787 178.717 176.870 0.100 0.000 1.125 341 L CA 0.557 55.468 54.840 0.120 0.000 0.835 341 L CB -0.238 41.896 42.059 0.124 0.000 0.953 341 L HN 0.321 nan 8.230 nan 0.000 0.454 342 L N -1.736 119.543 121.223 0.094 0.000 2.749 342 L HA 0.171 4.519 4.340 0.013 0.000 0.242 342 L C 1.008 177.915 176.870 0.061 0.000 1.103 342 L CA 0.074 54.962 54.840 0.080 0.000 0.906 342 L CB 0.525 42.640 42.059 0.093 0.000 1.228 342 L HN 0.232 nan 8.230 nan 0.000 0.517 343 T N -5.313 109.280 114.554 0.066 0.000 2.773 343 T HA 0.331 4.689 4.350 0.013 0.000 0.278 343 T C -0.219 174.531 174.700 0.083 0.000 1.011 343 T CA -0.590 61.549 62.100 0.065 0.000 1.014 343 T CB 2.179 71.082 68.868 0.058 0.000 1.293 343 T HN -0.176 nan 8.240 nan 0.000 0.554 344 D N 0.004 120.455 120.400 0.085 0.000 2.559 344 D HA 0.162 4.810 4.640 0.013 0.000 0.234 344 D C -0.628 175.724 176.300 0.086 0.000 1.226 344 D CA -0.230 53.810 54.000 0.066 0.000 0.830 344 D CB -0.079 40.740 40.800 0.033 0.000 1.028 344 D HN 0.508 nan 8.370 nan 0.000 0.492 345 Y N 1.782 122.082 120.300 0.001 0.000 2.610 345 Y HA 0.019 4.577 4.550 0.013 0.000 0.332 345 Y C 0.103 176.002 175.900 -0.002 0.000 1.201 345 Y CA 0.157 58.251 58.100 -0.010 0.000 1.465 345 Y CB 0.517 38.962 38.460 -0.025 0.000 1.283 345 Y HN -0.261 nan 8.280 nan 0.000 0.563 346 S N 8.333 123.577 115.700 -0.760 0.000 2.451 346 S HA 0.376 4.854 4.470 0.013 0.000 0.301 346 S C -2.658 171.321 174.600 -1.035 0.000 1.116 346 S CA -1.408 56.414 58.200 -0.631 0.000 1.093 346 S CB 1.255 64.238 63.200 -0.362 0.000 1.017 346 S HN 0.516 nan 8.310 nan 0.000 0.482 347 P HA 0.093 nan 4.420 nan 0.000 0.264 347 P C 0.147 177.296 177.300 -0.251 0.000 1.193 347 P CA 0.139 62.912 63.100 -0.544 0.000 0.763 347 P CB 0.340 31.457 31.700 -0.970 0.000 0.810 348 Q N 1.536 121.304 119.800 -0.053 0.000 2.354 348 Q HA 0.034 4.382 4.340 0.013 0.000 0.203 348 Q C 0.654 176.745 176.000 0.153 0.000 0.933 348 Q CA 0.016 55.855 55.803 0.059 0.000 0.901 348 Q CB -0.003 28.797 28.738 0.102 0.000 1.007 348 Q HN 0.363 nan 8.270 nan 0.000 0.495 349 L N 1.734 123.086 121.223 0.215 0.000 2.467 349 L HA -0.025 4.323 4.340 0.013 0.000 0.270 349 L C 0.297 177.353 176.870 0.309 0.000 1.205 349 L CA 0.499 55.464 54.840 0.209 0.000 0.828 349 L CB 0.563 42.752 42.059 0.218 0.000 1.101 349 L HN 0.063 nan 8.230 nan 0.000 0.479 350 Q N 3.802 123.636 119.800 0.057 0.000 2.337 350 Q HA 0.010 4.358 4.340 0.013 0.000 0.270 350 Q C -0.274 175.548 176.000 -0.296 0.000 1.002 350 Q CA -0.069 55.693 55.803 -0.068 0.000 0.888 350 Q CB 0.541 29.197 28.738 -0.137 0.000 1.222 350 Q HN 0.490 nan 8.270 nan 0.000 0.400 351 K N 5.101 125.067 120.400 -0.723 0.000 2.472 351 K HA 0.094 4.422 4.320 0.013 0.000 0.280 351 K C -2.235 173.941 176.600 -0.708 0.000 1.028 351 K CA -1.211 54.295 56.287 -1.302 0.000 1.045 351 K CB 0.297 31.965 32.500 -1.386 0.000 0.902 351 K HN 0.439 nan 8.250 nan 0.000 0.478 352 P HA -0.056 nan 4.420 nan 0.000 0.268 352 P C -1.046 175.700 177.300 -0.923 0.000 1.208 352 P CA 0.063 62.743 63.100 -0.699 0.000 0.777 352 P CB 0.442 31.724 31.700 -0.697 0.000 0.875 353 K N 3.192 123.214 120.400 -0.630 0.000 2.349 353 K HA 0.239 4.566 4.320 0.013 0.000 0.288 353 K C -0.716 175.578 176.600 -0.511 0.000 1.058 353 K CA -0.044 55.972 56.287 -0.452 0.000 0.953 353 K CB -0.089 32.271 32.500 -0.235 0.000 0.997 353 K HN 0.298 nan 8.250 nan 0.000 0.477 354 F N 0.000 119.952 119.950 0.003 0.000 2.286 354 F HA 0.000 4.535 4.527 0.013 0.000 0.279 354 F CA 0.000 58.043 58.000 0.072 0.000 1.383 354 F CB 0.000 39.088 39.000 0.147 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574