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 1q8z_1_A DATA FIRST_RESID 143 DATA SEQUENCE GYHPAFKGEP YKDARYILVR KLGWGHFSTV WLAKDMVNNT HVAMKIVRGD DATA SEQUENCE KVYTEAAEDE IKLLQRVNDA DNTKEDSMGA NHILKLLDHF NHKGPNGVHV DATA SEQUENCE VMVFEVLGEN LLALIKKYEH RGIPLIYVKQ ISKQLLLGLD YMHRRCGIIH DATA SEQUENCE TDIKPENVLM EIVDXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSPEN DATA SEQUENCE LIQIKIADLG NACWYDEHYT NSIQTREYRS PEVLLGAPWG CGADIWSTAC DATA SEQUENCE LIFELITGDF LFEXXXXXXX TKDDDHIAQI IELLGELPSY LLRNGKYTRT DATA SEQUENCE FFNSXXLLRN ISKLKFWPLE DVLTEKYKFS KDEAKEISDF LSPMLQLDPR DATA SEQUENCE KRADAGGLVN HPWLKDTLGM EEIRVPDREL YGSGSDIPGW FEEVR 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 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 143 G C 0.000 175.117 174.900 0.362 0.000 0.946 143 G CA 0.000 45.429 45.100 0.548 0.000 0.502 144 Y N -1.427 118.983 120.300 0.184 0.000 3.014 144 Y HA 0.177 4.726 4.550 -0.001 0.000 0.219 144 Y C 0.549 176.515 175.900 0.108 0.000 1.019 144 Y CA 0.368 58.560 58.100 0.153 0.000 1.520 144 Y CB -0.179 38.403 38.460 0.204 0.000 1.377 144 Y HN 0.723 nan 8.280 nan 0.000 0.425 145 H N 5.164 124.276 119.070 0.070 0.000 2.848 145 H HA 0.239 4.795 4.556 -0.001 0.000 0.317 145 H C -2.265 173.100 175.328 0.062 0.000 1.046 145 H CA -1.076 54.932 56.048 -0.067 0.000 1.470 145 H CB 1.260 30.662 29.762 -0.600 0.000 1.483 145 H HN 0.099 nan 8.280 nan 0.000 0.548 146 P HA 0.162 nan 4.420 nan 0.000 0.231 146 P C -0.407 176.821 177.300 -0.120 0.000 1.811 146 P CA -0.363 62.668 63.100 -0.115 0.000 1.051 146 P CB -0.410 31.265 31.700 -0.042 0.000 1.951 147 A N 3.523 126.319 122.820 -0.040 0.000 2.448 147 A HA 0.489 4.809 4.320 -0.001 0.000 0.239 147 A C 0.057 177.573 177.584 -0.114 0.000 1.080 147 A CA 0.096 51.997 52.037 -0.227 0.000 0.779 147 A CB -0.259 18.227 19.000 -0.857 0.000 1.026 147 A HN 0.532 nan 8.150 nan 0.000 0.499 148 F N -1.432 118.359 119.950 -0.264 0.000 2.631 148 F HA 0.624 5.151 4.527 -0.001 0.000 0.308 148 F C -0.353 175.475 175.800 0.047 0.000 1.097 148 F CA -1.409 56.609 58.000 0.029 0.000 0.952 148 F CB 1.342 40.380 39.000 0.063 0.000 1.307 148 F HN 0.624 nan 8.300 nan 0.000 0.450 149 K N 1.375 122.048 120.400 0.455 0.000 2.491 149 K HA 0.393 4.713 4.320 -0.001 0.000 0.279 149 K C 1.064 177.831 176.600 0.278 0.000 1.026 149 K CA 1.541 58.040 56.287 0.353 0.000 1.070 149 K CB -0.105 32.589 32.500 0.323 0.000 0.887 149 K HN 1.395 nan 8.250 nan 0.000 0.481 150 G N 2.706 111.588 108.800 0.136 0.000 2.195 150 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.246 150 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.246 150 G C -0.054 174.870 174.900 0.040 0.000 0.984 150 G CA 0.312 45.489 45.100 0.128 0.000 0.633 150 G HN 0.731 nan 8.290 nan 0.000 0.525 151 E N 2.393 122.422 120.200 -0.285 0.000 2.376 151 E HA 0.367 4.717 4.350 -0.001 0.000 0.266 151 E C -2.047 174.516 176.600 -0.061 0.000 1.009 151 E CA -1.389 54.719 56.400 -0.487 0.000 0.902 151 E CB 0.920 29.848 29.700 -1.286 0.000 0.972 151 E HN 0.265 nan 8.360 nan 0.000 0.439 152 P HA 0.141 nan 4.420 nan 0.000 0.290 152 P C -1.554 175.774 177.300 0.047 0.000 1.276 152 P CA -0.194 62.948 63.100 0.071 0.000 0.808 152 P CB 0.489 32.206 31.700 0.028 0.000 0.966 153 Y N 1.022 121.307 120.300 -0.026 0.000 2.485 153 Y HA 0.348 4.898 4.550 -0.001 0.000 0.345 153 Y C 0.913 176.748 175.900 -0.109 0.000 0.998 153 Y CA -0.959 57.164 58.100 0.039 0.000 1.059 153 Y CB 1.733 40.281 38.460 0.146 0.000 1.234 153 Y HN 0.427 nan 8.280 nan 0.000 0.461 154 K N 3.170 123.482 120.400 -0.147 0.000 4.868 154 K HA -0.258 4.062 4.320 -0.001 0.000 0.314 154 K C -0.992 175.434 176.600 -0.290 0.000 0.932 154 K CA 0.816 56.785 56.287 -0.531 0.000 0.998 154 K CB -0.969 30.802 32.500 -1.215 0.000 1.704 154 K HN 0.926 nan 8.250 nan 0.000 0.426 155 D N 0.307 120.614 120.400 -0.156 0.000 2.701 155 D HA -0.265 4.375 4.640 -0.001 0.000 0.235 155 D C 0.593 176.818 176.300 -0.126 0.000 1.155 155 D CA 1.717 55.645 54.000 -0.121 0.000 0.649 155 D CB -1.374 39.348 40.800 -0.130 0.000 1.050 155 D HN 1.062 nan 8.370 nan 0.000 0.425 156 A N -1.280 121.481 122.820 -0.099 0.000 2.899 156 A HA -0.408 3.912 4.320 -0.001 0.000 0.257 156 A C 1.704 179.197 177.584 -0.153 0.000 1.335 156 A CA 2.240 54.228 52.037 -0.081 0.000 0.924 156 A CB -2.000 16.964 19.000 -0.060 0.000 1.105 156 A HN 0.564 nan 8.150 nan 0.000 0.765 157 R N -1.272 119.059 120.500 -0.281 0.000 2.090 157 R HA 0.059 4.399 4.340 -0.001 0.000 0.228 157 R C 0.281 176.233 176.300 -0.579 0.000 1.110 157 R CA 1.654 57.449 56.100 -0.509 0.000 0.973 157 R CB -0.021 29.794 30.300 -0.808 0.000 0.869 157 R HN 0.662 nan 8.270 nan 0.000 0.440 158 Y N 0.194 120.455 120.300 -0.065 0.000 2.409 158 Y HA 0.452 5.002 4.550 -0.001 0.000 0.339 158 Y C -0.209 175.684 175.900 -0.013 0.000 1.033 158 Y CA -1.387 56.684 58.100 -0.048 0.000 1.094 158 Y CB 1.799 40.230 38.460 -0.049 0.000 1.210 158 Y HN -0.123 nan 8.280 nan 0.000 0.456 159 I N 4.297 124.929 120.570 0.103 0.000 2.418 159 I HA 0.257 4.427 4.170 -0.001 0.000 0.287 159 I C -0.297 175.833 176.117 0.022 0.000 1.008 159 I CA -0.957 60.377 61.300 0.057 0.000 1.104 159 I CB 1.309 39.327 38.000 0.030 0.000 1.264 159 I HN 0.563 nan 8.210 nan 0.000 0.438 160 L N 5.410 126.616 121.223 -0.029 0.000 2.483 160 L HA 0.149 4.488 4.340 -0.001 0.000 0.276 160 L C 1.081 178.040 176.870 0.148 0.000 1.213 160 L CA 0.130 54.967 54.840 -0.006 0.000 0.843 160 L CB 0.823 42.743 42.059 -0.231 0.000 1.107 160 L HN 0.437 nan 8.230 nan 0.000 0.487 161 V N 1.815 121.884 119.914 0.258 0.000 3.050 161 V HA 0.205 4.324 4.120 -0.001 0.000 0.223 161 V C 0.182 176.421 176.094 0.242 0.000 1.162 161 V CA 0.409 62.837 62.300 0.214 0.000 1.247 161 V CB 0.556 32.483 31.823 0.174 0.000 1.125 161 V HN 0.987 nan 8.190 nan 0.000 0.508 162 R N 0.326 120.919 120.500 0.154 0.000 2.734 162 R HA 0.526 4.866 4.340 -0.001 0.000 0.271 162 R C -0.871 175.075 176.300 -0.590 0.000 1.021 162 R CA -0.806 55.203 56.100 -0.151 0.000 0.893 162 R CB 1.736 31.958 30.300 -0.130 0.000 1.244 162 R HN 0.063 nan 8.270 nan 0.000 0.464 163 K N 1.294 121.000 120.400 -1.158 0.000 2.298 163 K HA 0.211 4.530 4.320 -0.001 0.000 0.280 163 K C -0.008 176.191 176.600 -0.668 0.000 1.032 163 K CA -0.377 55.060 56.287 -1.417 0.000 0.958 163 K CB 0.727 32.381 32.500 -1.411 0.000 0.978 163 K HN 0.695 nan 8.250 nan 0.000 0.472 164 L N 2.557 123.467 121.223 -0.521 0.000 2.556 164 L HA 0.297 4.637 4.340 -0.001 0.000 0.226 164 L C 0.941 177.653 176.870 -0.264 0.000 1.089 164 L CA 0.257 54.921 54.840 -0.293 0.000 0.864 164 L CB 0.392 42.339 42.059 -0.187 0.000 1.067 164 L HN 1.035 nan 8.230 nan 0.000 0.477 165 G N -1.490 107.097 108.800 -0.355 0.000 2.346 165 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.294 165 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.294 165 G C -2.056 172.665 174.900 -0.299 0.000 1.294 165 G CA -1.028 43.901 45.100 -0.284 0.000 0.962 165 G HN -0.038 nan 8.290 nan 0.000 0.508 166 W N 0.187 121.431 121.300 -0.093 0.000 2.303 166 W HA 0.603 5.263 4.660 -0.001 0.000 0.334 166 W C 0.849 177.294 176.519 -0.123 0.000 1.197 166 W CA 0.663 57.963 57.345 -0.074 0.000 1.262 166 W CB 1.727 31.155 29.460 -0.053 0.000 1.153 166 W HN 0.864 nan 8.180 nan 0.000 0.596 167 G N -0.204 108.714 108.800 0.197 0.000 2.735 167 G HA2 0.199 4.159 3.960 -0.001 0.000 0.301 167 G HA3 0.199 4.159 3.960 -0.001 0.000 0.301 167 G C 0.282 175.137 174.900 -0.075 0.000 1.279 167 G CA -0.455 44.609 45.100 -0.061 0.000 1.019 167 G HN 0.606 nan 8.290 nan 0.000 0.497 168 H N 0.125 119.069 119.070 -0.211 0.000 2.251 168 H HA -0.113 4.443 4.556 -0.001 0.000 0.294 168 H C 1.262 176.545 175.328 -0.074 0.000 1.078 168 H CA 2.018 57.932 56.048 -0.225 0.000 1.246 168 H CB -0.257 29.238 29.762 -0.444 0.000 1.358 168 H HN 0.440 nan 8.280 nan 0.000 0.488 169 F N 0.150 120.251 119.950 0.252 0.000 2.831 169 F HA 0.580 5.107 4.527 -0.001 0.000 0.355 169 F C -0.051 175.797 175.800 0.081 0.000 1.341 169 F CA -0.870 57.198 58.000 0.114 0.000 1.201 169 F CB -0.014 39.138 39.000 0.254 0.000 1.058 169 F HN 0.040 nan 8.300 nan 0.000 0.514 170 S N -1.173 114.695 115.700 0.279 0.000 2.656 170 S HA 0.674 5.144 4.470 -0.001 0.000 0.265 170 S C -0.658 174.107 174.600 0.275 0.000 1.110 170 S CA -0.431 57.936 58.200 0.277 0.000 0.821 170 S CB 1.362 64.709 63.200 0.245 0.000 1.099 170 S HN 0.497 nan 8.310 nan 0.000 0.471 171 T N -1.187 113.466 114.554 0.165 0.000 2.918 171 T HA 0.805 5.155 4.350 -0.001 0.000 0.286 171 T C -0.614 174.130 174.700 0.074 0.000 1.026 171 T CA -0.779 61.319 62.100 -0.004 0.000 1.031 171 T CB 1.328 70.132 68.868 -0.106 0.000 1.046 171 T HN 0.960 nan 8.240 nan 0.000 0.479 172 V N 1.708 121.612 119.914 -0.017 0.000 2.604 172 V HA 0.642 4.762 4.120 -0.001 0.000 0.305 172 V C -1.176 174.916 176.094 -0.003 0.000 1.043 172 V CA -0.848 61.468 62.300 0.027 0.000 0.888 172 V CB 1.479 33.264 31.823 -0.064 0.000 0.995 172 V HN 0.961 nan 8.190 nan 0.000 0.429 173 W N 3.177 124.380 121.300 -0.161 0.000 2.962 173 W HA 0.734 5.393 4.660 -0.001 0.000 0.341 173 W C -0.727 175.719 176.519 -0.122 0.000 1.155 173 W CA -0.755 56.495 57.345 -0.158 0.000 1.165 173 W CB 1.846 31.180 29.460 -0.209 0.000 1.435 173 W HN 0.408 nan 8.180 nan 0.000 0.546 174 L N 2.830 124.131 121.223 0.129 0.000 2.292 174 L HA 0.842 5.182 4.340 -0.001 0.000 0.284 174 L C -0.241 176.720 176.870 0.150 0.000 1.065 174 L CA -0.128 54.779 54.840 0.110 0.000 0.806 174 L CB 0.520 42.630 42.059 0.085 0.000 1.175 174 L HN 0.481 nan 8.230 nan 0.000 0.431 175 A N 4.647 127.523 122.820 0.093 0.000 2.566 175 A HA 0.626 4.946 4.320 -0.001 0.000 0.292 175 A C -1.348 176.221 177.584 -0.025 0.000 1.112 175 A CA -0.845 51.216 52.037 0.039 0.000 0.707 175 A CB 1.234 20.212 19.000 -0.036 0.000 1.302 175 A HN 0.634 nan 8.150 nan 0.000 0.409 176 K N 0.970 121.326 120.400 -0.073 0.000 2.213 176 K HA 0.265 4.585 4.320 -0.001 0.000 0.270 176 K C -1.139 175.458 176.600 -0.005 0.000 1.002 176 K CA -0.457 55.710 56.287 -0.199 0.000 0.868 176 K CB 0.855 33.197 32.500 -0.264 0.000 1.093 176 K HN 0.655 nan 8.250 nan 0.000 0.454 177 D N 6.077 126.496 120.400 0.033 0.000 2.435 177 D HA 0.007 4.646 4.640 -0.001 0.000 0.230 177 D C 1.122 177.374 176.300 -0.081 0.000 1.215 177 D CA -0.150 53.892 54.000 0.070 0.000 0.947 177 D CB 0.595 41.492 40.800 0.161 0.000 1.048 177 D HN 0.563 nan 8.370 nan 0.000 0.512 178 M N 2.685 122.201 119.600 -0.140 0.000 2.260 178 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 178 M C 1.810 178.040 176.300 -0.116 0.000 1.066 178 M CA 0.828 56.055 55.300 -0.122 0.000 1.082 178 M CB -0.557 31.965 32.600 -0.129 0.000 1.388 178 M HN 0.262 nan 8.290 nan 0.000 0.419 179 V N 0.286 120.106 119.914 -0.156 0.000 2.591 179 V HA -0.136 3.984 4.120 -0.001 0.000 0.249 179 V C 1.592 177.646 176.094 -0.066 0.000 1.053 179 V CA 1.222 63.451 62.300 -0.119 0.000 1.068 179 V CB -0.453 31.276 31.823 -0.156 0.000 0.689 179 V HN 0.453 nan 8.190 nan 0.000 0.462 180 N N -0.071 118.602 118.700 -0.045 0.000 2.205 180 N HA 0.067 4.807 4.740 -0.001 0.000 0.201 180 N C 0.507 176.016 175.510 -0.002 0.000 1.128 180 N CA 0.131 53.175 53.050 -0.010 0.000 0.867 180 N CB -0.085 38.413 38.487 0.018 0.000 0.996 180 N HN 0.467 nan 8.380 nan 0.000 0.503 181 N N 1.195 119.884 118.700 -0.019 0.000 2.705 181 N HA -0.176 4.564 4.740 -0.001 0.000 0.255 181 N C -1.263 174.256 175.510 0.015 0.000 1.008 181 N CA 1.112 54.154 53.050 -0.013 0.000 0.742 181 N CB -1.081 37.404 38.487 -0.003 0.000 0.906 181 N HN 0.395 nan 8.380 nan 0.000 0.541 182 T N -2.912 111.650 114.554 0.013 0.000 2.894 182 T HA 0.518 4.868 4.350 -0.001 0.000 0.309 182 T C -0.371 174.352 174.700 0.039 0.000 1.208 182 T CA -0.891 61.253 62.100 0.074 0.000 1.016 182 T CB 1.248 70.164 68.868 0.081 0.000 1.192 182 T HN 0.198 nan 8.240 nan 0.000 0.491 183 H N -0.368 118.733 119.070 0.052 0.000 2.505 183 H HA 0.762 5.318 4.556 -0.001 0.000 0.355 183 H C 0.566 175.928 175.328 0.058 0.000 1.179 183 H CA 0.207 56.288 56.048 0.055 0.000 1.343 183 H CB 1.411 31.195 29.762 0.037 0.000 1.501 183 H HN 0.824 nan 8.280 nan 0.000 0.569 184 V N -1.842 118.164 119.914 0.154 0.000 3.258 184 V HA 0.863 4.983 4.120 -0.001 0.000 0.299 184 V C -1.141 174.994 176.094 0.068 0.000 1.376 184 V CA -1.061 61.296 62.300 0.094 0.000 1.063 184 V CB 1.659 33.504 31.823 0.037 0.000 1.103 184 V HN 0.957 nan 8.190 nan 0.000 0.451 185 A N 2.916 125.781 122.820 0.076 0.000 2.330 185 A HA 0.958 5.278 4.320 -0.001 0.000 0.327 185 A C -0.506 177.132 177.584 0.091 0.000 1.155 185 A CA -0.749 51.333 52.037 0.075 0.000 0.803 185 A CB 1.355 20.399 19.000 0.073 0.000 1.208 185 A HN 1.006 nan 8.150 nan 0.000 0.477 186 M N 2.387 122.007 119.600 0.033 0.000 2.197 186 M HA 0.340 4.820 4.480 -0.001 0.000 0.301 186 M C -0.406 175.918 176.300 0.039 0.000 0.987 186 M CA -0.345 54.946 55.300 -0.014 0.000 0.921 186 M CB 2.174 34.637 32.600 -0.229 0.000 1.569 186 M HN 0.735 nan 8.290 nan 0.000 0.431 187 K N 4.581 125.054 120.400 0.122 0.000 2.267 187 K HA 0.485 4.804 4.320 -0.001 0.000 0.282 187 K C -1.151 175.487 176.600 0.063 0.000 1.078 187 K CA -0.225 56.132 56.287 0.117 0.000 0.903 187 K CB 0.514 33.135 32.500 0.201 0.000 1.111 187 K HN 0.711 nan 8.250 nan 0.000 0.475 188 I N 5.712 126.310 120.570 0.047 0.000 2.291 188 I HA 0.105 4.274 4.170 -0.001 0.000 0.290 188 I C -0.134 176.049 176.117 0.109 0.000 1.050 188 I CA -1.003 60.307 61.300 0.017 0.000 1.245 188 I CB 1.325 39.297 38.000 -0.047 0.000 1.405 188 I HN 0.287 nan 8.210 nan 0.000 0.478 189 V N 6.553 126.562 119.914 0.159 0.000 2.715 189 V HA 0.090 4.210 4.120 -0.001 0.000 0.299 189 V C 0.959 177.196 176.094 0.238 0.000 1.054 189 V CA -0.386 62.065 62.300 0.253 0.000 1.077 189 V CB 0.834 32.803 31.823 0.244 0.000 0.972 189 V HN 0.751 nan 8.190 nan 0.000 0.484 190 R N 2.651 123.277 120.500 0.209 0.000 2.640 190 R HA 0.183 4.523 4.340 -0.001 0.000 0.270 190 R C 0.567 177.023 176.300 0.260 0.000 1.024 190 R CA 0.363 56.589 56.100 0.210 0.000 1.085 190 R CB 0.314 30.557 30.300 -0.094 0.000 0.963 190 R HN 0.960 nan 8.270 nan 0.000 0.426 191 G N 3.331 112.263 108.800 0.220 0.000 2.365 191 G HA2 0.191 4.150 3.960 -0.001 0.000 0.293 191 G HA3 0.191 4.150 3.960 -0.001 0.000 0.293 191 G C -0.914 173.834 174.900 -0.253 0.000 1.128 191 G CA -0.030 44.938 45.100 -0.220 0.000 0.971 191 G HN 0.690 nan 8.290 nan 0.000 0.422 192 D N 2.076 122.456 120.400 -0.033 0.000 2.721 192 D HA 0.026 4.665 4.640 -0.001 0.000 0.221 192 D C 0.874 177.206 176.300 0.053 0.000 1.208 192 D CA -0.694 53.357 54.000 0.085 0.000 0.755 192 D CB 1.526 42.563 40.800 0.394 0.000 1.732 192 D HN 0.205 nan 8.370 nan 0.000 0.490 193 K N 1.914 122.319 120.400 0.008 0.000 1.987 193 K HA -0.123 4.197 4.320 -0.001 0.000 0.216 193 K C 1.780 178.350 176.600 -0.050 0.000 1.051 193 K CA 2.583 58.856 56.287 -0.024 0.000 0.942 193 K CB -0.847 31.637 32.500 -0.027 0.000 0.722 193 K HN 0.354 nan 8.250 nan 0.000 0.444 194 V N 0.102 119.966 119.914 -0.084 0.000 2.231 194 V HA -0.311 3.809 4.120 -0.001 0.000 0.250 194 V C 2.295 178.225 176.094 -0.273 0.000 1.058 194 V CA 2.334 64.513 62.300 -0.200 0.000 1.022 194 V CB -0.980 30.661 31.823 -0.302 0.000 0.640 194 V HN 0.261 nan 8.190 nan 0.000 0.445 195 Y N 1.015 121.232 120.300 -0.139 0.000 2.224 195 Y HA -0.195 4.354 4.550 -0.001 0.000 0.289 195 Y C 2.889 178.604 175.900 -0.308 0.000 1.146 195 Y CA 1.819 59.753 58.100 -0.277 0.000 1.182 195 Y CB -1.255 37.120 38.460 -0.142 0.000 0.983 195 Y HN 0.187 nan 8.280 nan 0.000 0.524 196 T N -0.286 114.258 114.554 -0.017 0.000 2.833 196 T HA -0.181 4.168 4.350 -0.001 0.000 0.269 196 T C 1.648 176.300 174.700 -0.079 0.000 1.054 196 T CA 1.642 63.718 62.100 -0.040 0.000 1.135 196 T CB -0.179 68.674 68.868 -0.024 0.000 0.869 196 T HN 0.454 nan 8.240 nan 0.000 0.466 197 E N 0.835 120.970 120.200 -0.109 0.000 2.046 197 E HA 0.015 4.364 4.350 -0.001 0.000 0.190 197 E C 2.598 179.107 176.600 -0.151 0.000 0.982 197 E CA 0.862 57.198 56.400 -0.107 0.000 0.800 197 E CB -0.181 29.454 29.700 -0.109 0.000 0.756 197 E HN 0.453 nan 8.360 nan 0.000 0.449 198 A N 1.460 124.128 122.820 -0.254 0.000 1.972 198 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 198 A C 2.346 179.799 177.584 -0.218 0.000 1.169 198 A CA 1.611 53.464 52.037 -0.307 0.000 0.635 198 A CB -0.503 18.224 19.000 -0.453 0.000 0.810 198 A HN 0.285 nan 8.150 nan 0.000 0.446 199 A N -0.495 122.175 122.820 -0.251 0.000 1.930 199 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 199 A C 1.895 179.497 177.584 0.031 0.000 1.175 199 A CA 1.544 53.556 52.037 -0.041 0.000 0.627 199 A CB -0.326 18.665 19.000 -0.015 0.000 0.815 199 A HN 0.413 nan 8.150 nan 0.000 0.443 200 E N 0.555 120.752 120.200 -0.005 0.000 2.150 200 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 200 E C 1.312 177.946 176.600 0.057 0.000 0.985 200 E CA 1.020 57.434 56.400 0.023 0.000 0.814 200 E CB -0.362 29.350 29.700 0.020 0.000 0.752 200 E HN 0.549 nan 8.360 nan 0.000 0.466 201 D N 0.883 121.312 120.400 0.048 0.000 2.084 201 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 201 D C 1.871 178.268 176.300 0.161 0.000 0.990 201 D CA 0.917 54.991 54.000 0.123 0.000 0.826 201 D CB -0.180 40.610 40.800 -0.017 0.000 0.971 201 D HN 0.286 nan 8.370 nan 0.000 0.453 202 E N 0.165 120.446 120.200 0.134 0.000 2.130 202 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 202 E C 2.297 178.970 176.600 0.121 0.000 0.998 202 E CA 0.649 57.142 56.400 0.155 0.000 0.806 202 E CB -0.059 29.791 29.700 0.251 0.000 0.738 202 E HN 0.282 nan 8.360 nan 0.000 0.459 203 I N 0.511 121.132 120.570 0.084 0.000 2.252 203 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 203 I C 2.405 178.545 176.117 0.038 0.000 1.102 203 I CA 1.088 62.384 61.300 -0.007 0.000 1.385 203 I CB -0.176 37.736 38.000 -0.147 0.000 1.064 203 I HN 0.044 nan 8.210 nan 0.000 0.414 204 K N 0.689 121.168 120.400 0.131 0.000 2.097 204 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 204 K C 2.112 178.900 176.600 0.313 0.000 1.049 204 K CA 1.202 57.633 56.287 0.241 0.000 0.933 204 K CB -0.164 32.545 32.500 0.348 0.000 0.717 204 K HN 0.259 nan 8.250 nan 0.000 0.442 205 L N 0.816 122.157 121.223 0.196 0.000 2.012 205 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 205 L C 2.302 179.188 176.870 0.026 0.000 1.073 205 L CA 1.263 56.051 54.840 -0.088 0.000 0.748 205 L CB -0.429 41.483 42.059 -0.246 0.000 0.891 205 L HN 0.152 nan 8.230 nan 0.000 0.431 206 L N -0.968 120.300 121.223 0.076 0.000 2.131 206 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 206 L C 2.670 179.610 176.870 0.116 0.000 1.092 206 L CA 1.155 56.061 54.840 0.110 0.000 0.759 206 L CB -0.469 41.665 42.059 0.126 0.000 0.903 206 L HN 0.347 nan 8.230 nan 0.000 0.435 207 Q N -0.524 119.342 119.800 0.111 0.000 2.167 207 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 207 Q C 2.230 178.325 176.000 0.159 0.000 0.970 207 Q CA 1.094 56.969 55.803 0.119 0.000 0.855 207 Q CB -0.111 28.689 28.738 0.103 0.000 0.911 207 Q HN 0.297 nan 8.270 nan 0.000 0.438 208 R N 0.932 121.554 120.500 0.202 0.000 2.081 208 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 208 R C 1.926 178.337 176.300 0.185 0.000 1.131 208 R CA 1.361 57.595 56.100 0.224 0.000 0.960 208 R CB -0.795 29.705 30.300 0.333 0.000 0.856 208 R HN 0.046 nan 8.270 nan 0.000 0.436 209 V N 1.704 121.726 119.914 0.180 0.000 2.392 209 V HA -0.265 3.855 4.120 -0.001 0.000 0.249 209 V C 1.674 177.943 176.094 0.291 0.000 1.059 209 V CA 2.192 64.649 62.300 0.261 0.000 1.051 209 V CB -0.693 31.278 31.823 0.247 0.000 0.658 209 V HN 0.418 nan 8.190 nan 0.000 0.455 210 N N -0.023 118.795 118.700 0.197 0.000 2.207 210 N HA -0.097 4.643 4.740 -0.001 0.000 0.182 210 N C 1.541 177.145 175.510 0.157 0.000 1.020 210 N CA 1.309 54.453 53.050 0.158 0.000 0.858 210 N CB -0.406 38.152 38.487 0.118 0.000 0.991 210 N HN 0.451 nan 8.380 nan 0.000 0.427 211 D N 0.824 121.317 120.400 0.155 0.000 2.178 211 D HA -0.034 4.606 4.640 -0.001 0.000 0.202 211 D C 1.525 177.914 176.300 0.149 0.000 0.974 211 D CA 0.721 54.803 54.000 0.136 0.000 0.841 211 D CB -0.111 40.765 40.800 0.126 0.000 0.953 211 D HN 0.231 nan 8.370 nan 0.000 0.478 212 A N 0.500 123.437 122.820 0.195 0.000 2.119 212 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 212 A C 1.036 178.804 177.584 0.307 0.000 1.152 212 A CA 0.167 52.331 52.037 0.212 0.000 0.708 212 A CB -0.041 19.033 19.000 0.123 0.000 0.805 212 A HN -0.063 nan 8.150 nan 0.000 0.460 213 D N 0.745 121.327 120.400 0.303 0.000 2.482 213 D HA 0.052 4.691 4.640 -0.001 0.000 0.244 213 D C 0.467 176.832 176.300 0.108 0.000 1.242 213 D CA 0.158 54.260 54.000 0.171 0.000 1.097 213 D CB -0.147 40.690 40.800 0.062 0.000 1.109 213 D HN 0.310 nan 8.370 nan 0.000 0.510 214 N N 0.521 119.291 118.700 0.117 0.000 2.684 214 N HA -0.014 4.725 4.740 -0.001 0.000 0.220 214 N C 0.811 176.355 175.510 0.057 0.000 1.037 214 N CA 0.454 53.551 53.050 0.079 0.000 0.975 214 N CB -0.272 38.264 38.487 0.083 0.000 1.426 214 N HN 0.438 nan 8.380 nan 0.000 0.450 215 T N -0.431 114.161 114.554 0.064 0.000 2.788 215 T HA 0.307 4.657 4.350 -0.001 0.000 0.280 215 T C 1.132 175.849 174.700 0.029 0.000 0.984 215 T CA -0.324 61.804 62.100 0.046 0.000 0.972 215 T CB 1.542 70.441 68.868 0.052 0.000 1.039 215 T HN -0.081 nan 8.240 nan 0.000 0.530 216 K N -0.031 120.382 120.400 0.021 0.000 2.097 216 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 216 K C 2.352 178.958 176.600 0.010 0.000 1.050 216 K CA 1.453 57.745 56.287 0.009 0.000 0.938 216 K CB -0.115 32.390 32.500 0.009 0.000 0.718 216 K HN 0.832 nan 8.250 nan 0.000 0.442 217 E N 1.221 121.438 120.200 0.028 0.000 2.047 217 E HA -0.222 4.127 4.350 -0.001 0.000 0.191 217 E C 1.289 177.914 176.600 0.043 0.000 0.987 217 E CA 1.436 57.860 56.400 0.040 0.000 0.799 217 E CB 0.102 29.835 29.700 0.055 0.000 0.752 217 E HN 0.171 nan 8.360 nan 0.000 0.449 218 D N 0.233 120.672 120.400 0.065 0.000 2.126 218 D HA -0.211 4.429 4.640 -0.001 0.000 0.190 218 D C 2.018 178.219 176.300 -0.166 0.000 1.001 218 D CA 1.468 55.509 54.000 0.069 0.000 0.841 218 D CB -0.687 40.201 40.800 0.145 0.000 0.949 218 D HN 0.105 nan 8.370 nan 0.000 0.446 219 S N -0.278 115.353 115.700 -0.114 0.000 2.380 219 S HA -0.195 4.275 4.470 -0.001 0.000 0.229 219 S C 1.995 176.497 174.600 -0.162 0.000 1.043 219 S CA 1.169 59.277 58.200 -0.153 0.000 1.038 219 S CB -0.175 62.977 63.200 -0.079 0.000 0.872 219 S HN 0.145 nan 8.310 nan 0.000 0.456 220 M N 0.314 119.867 119.600 -0.079 0.000 2.143 220 M HA -0.115 4.364 4.480 -0.001 0.000 0.258 220 M C 2.252 178.572 176.300 0.033 0.000 1.071 220 M CA 1.832 57.126 55.300 -0.010 0.000 1.088 220 M CB -1.703 30.916 32.600 0.031 0.000 1.360 220 M HN 0.545 nan 8.290 nan 0.000 0.404 221 G N -1.256 107.507 108.800 -0.061 0.000 2.576 221 G HA2 0.209 4.169 3.960 -0.001 0.000 0.210 221 G HA3 0.209 4.169 3.960 -0.001 0.000 0.210 221 G C 1.609 176.376 174.900 -0.222 0.000 1.143 221 G CA 0.582 45.676 45.100 -0.010 0.000 0.819 221 G HN 0.511 nan 8.290 nan 0.000 0.534 222 A N 1.594 123.996 122.820 -0.696 0.000 1.978 222 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 222 A C 2.012 179.430 177.584 -0.277 0.000 1.170 222 A CA 1.634 53.269 52.037 -0.669 0.000 0.636 222 A CB -0.382 18.158 19.000 -0.767 0.000 0.810 222 A HN 0.312 nan 8.150 nan 0.000 0.448 223 N N -0.439 118.084 118.700 -0.295 0.000 2.571 223 N HA -0.056 4.684 4.740 -0.001 0.000 0.189 223 N C 0.021 175.248 175.510 -0.472 0.000 1.154 223 N CA 0.770 53.613 53.050 -0.346 0.000 0.907 223 N CB -0.346 37.897 38.487 -0.406 0.000 0.977 223 N HN 0.742 nan 8.380 nan 0.000 0.449 224 H N -0.799 118.242 119.070 -0.047 0.000 2.467 224 H HA 0.420 4.975 4.556 -0.001 0.000 0.275 224 H C -0.365 174.968 175.328 0.008 0.000 1.131 224 H CA -0.119 55.919 56.048 -0.015 0.000 0.989 224 H CB 0.515 30.269 29.762 -0.013 0.000 1.696 224 H HN -0.012 nan 8.280 nan 0.000 0.574 225 I N 1.303 121.916 120.570 0.072 0.000 2.534 225 I HA 0.078 4.248 4.170 -0.001 0.000 0.288 225 I C -0.812 175.358 176.117 0.089 0.000 1.077 225 I CA -1.231 60.129 61.300 0.100 0.000 1.051 225 I CB 2.712 40.800 38.000 0.147 0.000 1.234 225 I HN 0.035 nan 8.210 nan 0.000 0.425 226 L N 7.573 128.852 121.223 0.094 0.000 2.617 226 L HA 0.153 4.493 4.340 -0.001 0.000 0.282 226 L C 0.283 177.294 176.870 0.235 0.000 1.174 226 L CA 0.412 55.324 54.840 0.120 0.000 1.016 226 L CB -0.618 41.467 42.059 0.044 0.000 1.337 226 L HN 0.420 nan 8.230 nan 0.000 0.460 227 K N 3.711 124.232 120.400 0.202 0.000 2.355 227 K HA 0.141 4.461 4.320 -0.001 0.000 0.270 227 K C -0.368 176.376 176.600 0.240 0.000 1.003 227 K CA -0.576 55.835 56.287 0.206 0.000 0.957 227 K CB 0.691 33.261 32.500 0.116 0.000 0.939 227 K HN 0.468 nan 8.250 nan 0.000 0.482 228 L N 3.786 125.073 121.223 0.106 0.000 2.360 228 L HA 0.050 4.389 4.340 -0.001 0.000 0.276 228 L C 0.372 177.142 176.870 -0.166 0.000 1.121 228 L CA 0.517 55.188 54.840 -0.281 0.000 0.845 228 L CB 0.331 42.271 42.059 -0.199 0.000 1.143 228 L HN 0.666 nan 8.230 nan 0.000 0.452 229 L N 2.969 124.049 121.223 -0.237 0.000 2.354 229 L HA 0.333 4.672 4.340 -0.001 0.000 0.212 229 L C 0.014 176.878 176.870 -0.011 0.000 1.091 229 L CA 0.297 55.097 54.840 -0.067 0.000 0.828 229 L CB -0.055 41.985 42.059 -0.032 0.000 0.973 229 L HN 0.750 nan 8.230 nan 0.000 0.461 230 D N -1.679 118.695 120.400 -0.043 0.000 2.742 230 D HA 0.230 4.869 4.640 -0.001 0.000 0.262 230 D C -1.500 174.890 176.300 0.150 0.000 1.240 230 D CA -0.458 53.604 54.000 0.103 0.000 0.752 230 D CB 1.139 42.032 40.800 0.155 0.000 1.290 230 D HN 0.074 nan 8.370 nan 0.000 0.420 231 H N -0.533 118.613 119.070 0.126 0.000 3.064 231 H HA 0.699 5.255 4.556 -0.001 0.000 0.352 231 H C -1.398 174.100 175.328 0.283 0.000 1.260 231 H CA -0.794 55.309 56.048 0.091 0.000 1.160 231 H CB 0.772 30.534 29.762 0.000 0.000 1.879 231 H HN 0.482 nan 8.280 nan 0.000 0.544 232 F N -0.260 119.699 119.950 0.015 0.000 2.900 232 F HA 0.446 4.972 4.527 -0.001 0.000 0.321 232 F C -1.937 173.912 175.800 0.082 0.000 1.160 232 F CA -1.179 56.812 58.000 -0.016 0.000 0.890 232 F CB 0.948 39.948 39.000 -0.000 0.000 1.334 232 F HN 0.403 nan 8.300 nan 0.000 0.459 233 N N 0.779 119.605 118.700 0.209 0.000 2.456 233 N HA 0.188 4.928 4.740 -0.001 0.000 0.288 233 N C -1.667 173.998 175.510 0.258 0.000 1.059 233 N CA -0.351 52.768 53.050 0.116 0.000 0.946 233 N CB 1.065 39.602 38.487 0.084 0.000 1.150 233 N HN 0.780 nan 8.380 nan 0.000 0.479 234 H N 2.011 121.094 119.070 0.021 0.000 2.638 234 H HA 0.191 4.746 4.556 -0.001 0.000 0.317 234 H C -0.584 174.713 175.328 -0.053 0.000 1.006 234 H CA -0.554 55.507 56.048 0.022 0.000 1.222 234 H CB 0.824 30.557 29.762 -0.048 0.000 1.419 234 H HN 0.337 nan 8.280 nan 0.000 0.489 235 K N 3.386 123.557 120.400 -0.381 0.000 2.412 235 K HA 0.258 4.578 4.320 -0.001 0.000 0.281 235 K C 0.323 176.600 176.600 -0.537 0.000 1.027 235 K CA 0.036 56.115 56.287 -0.347 0.000 0.989 235 K CB 0.987 33.363 32.500 -0.208 0.000 0.935 235 K HN 0.634 nan 8.250 nan 0.000 0.475 236 G N 2.180 110.853 108.800 -0.211 0.000 2.658 236 G HA2 0.329 4.289 3.960 -0.001 0.000 0.292 236 G HA3 0.329 4.289 3.960 -0.001 0.000 0.292 236 G C -1.889 173.082 174.900 0.118 0.000 1.320 236 G CA -1.199 43.952 45.100 0.085 0.000 0.933 236 G HN 0.330 nan 8.290 nan 0.000 0.476 237 P HA -0.126 nan 4.420 nan 0.000 0.215 237 P C 0.717 178.079 177.300 0.104 0.000 1.157 237 P CA 1.222 64.386 63.100 0.106 0.000 0.868 237 P CB 0.009 31.767 31.700 0.098 0.000 0.788 238 N N -0.508 118.297 118.700 0.175 0.000 2.451 238 N HA 0.370 5.109 4.740 -0.001 0.000 0.264 238 N C 0.465 175.977 175.510 0.003 0.000 1.167 238 N CA -0.193 52.948 53.050 0.152 0.000 0.898 238 N CB 0.394 39.063 38.487 0.304 0.000 1.176 238 N HN 0.153 nan 8.380 nan 0.000 0.507 239 G N -0.322 108.425 108.800 -0.088 0.000 2.343 239 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.465 239 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.465 239 G C -1.671 172.960 174.900 -0.449 0.000 1.282 239 G CA -0.853 44.070 45.100 -0.295 0.000 0.996 239 G HN 0.060 nan 8.290 nan 0.000 0.521 240 V N 2.284 121.907 119.914 -0.485 0.000 2.370 240 V HA 0.545 4.665 4.120 -0.001 0.000 0.283 240 V C -0.373 175.432 176.094 -0.482 0.000 1.023 240 V CA -0.709 61.360 62.300 -0.385 0.000 0.857 240 V CB 1.167 32.873 31.823 -0.196 0.000 0.985 240 V HN 0.691 nan 8.190 nan 0.000 0.443 241 H N 3.406 122.431 119.070 -0.074 0.000 2.466 241 H HA 0.452 5.007 4.556 -0.001 0.000 0.338 241 H C -0.343 174.958 175.328 -0.044 0.000 1.091 241 H CA -0.605 55.417 56.048 -0.044 0.000 1.207 241 H CB 2.145 31.891 29.762 -0.026 0.000 1.466 241 H HN 0.364 nan 8.280 nan 0.000 0.493 242 V N 3.766 123.726 119.914 0.076 0.000 2.811 242 V HA 0.086 4.206 4.120 -0.001 0.000 0.302 242 V C 0.384 176.447 176.094 -0.051 0.000 1.063 242 V CA -0.172 62.133 62.300 0.010 0.000 1.088 242 V CB 1.353 33.204 31.823 0.046 0.000 0.982 242 V HN 0.454 nan 8.190 nan 0.000 0.485 243 V N 5.766 125.535 119.914 -0.242 0.000 2.760 243 V HA 0.531 4.651 4.120 -0.001 0.000 0.309 243 V C -0.324 175.597 176.094 -0.288 0.000 1.077 243 V CA -0.574 61.502 62.300 -0.373 0.000 0.910 243 V CB 1.990 33.294 31.823 -0.864 0.000 1.008 243 V HN 0.823 nan 8.190 nan 0.000 0.424 244 M N 3.967 123.492 119.600 -0.124 0.000 2.393 244 M HA 0.662 5.142 4.480 -0.001 0.000 0.316 244 M C -1.217 174.961 176.300 -0.203 0.000 1.087 244 M CA -0.779 54.455 55.300 -0.111 0.000 0.937 244 M CB 2.338 34.986 32.600 0.080 0.000 1.668 244 M HN 0.394 nan 8.290 nan 0.000 0.438 245 V N 3.436 123.095 119.914 -0.425 0.000 2.459 245 V HA 0.642 4.762 4.120 -0.001 0.000 0.295 245 V C -0.920 174.812 176.094 -0.603 0.000 1.029 245 V CA -0.503 61.573 62.300 -0.373 0.000 0.874 245 V CB 1.322 32.958 31.823 -0.312 0.000 0.985 245 V HN 0.651 nan 8.190 nan 0.000 0.438 246 F N 0.953 120.880 119.950 -0.038 0.000 2.650 246 F HA 0.538 5.065 4.527 -0.001 0.000 0.320 246 F C 0.323 176.122 175.800 -0.002 0.000 1.091 246 F CA -1.170 56.827 58.000 -0.005 0.000 0.962 246 F CB 1.342 40.341 39.000 -0.002 0.000 1.363 246 F HN 0.631 nan 8.300 nan 0.000 0.482 247 E N 0.482 120.814 120.200 0.219 0.000 2.390 247 E HA 0.462 4.812 4.350 -0.001 0.000 0.261 247 E C -1.093 175.572 176.600 0.109 0.000 1.076 247 E CA -0.665 55.813 56.400 0.130 0.000 0.905 247 E CB 1.195 30.953 29.700 0.097 0.000 0.984 247 E HN 0.324 nan 8.360 nan 0.000 0.427 248 V N 3.096 123.060 119.914 0.083 0.000 2.614 248 V HA 0.178 4.297 4.120 -0.001 0.000 0.291 248 V C -0.055 176.057 176.094 0.030 0.000 1.049 248 V CA -0.315 62.015 62.300 0.051 0.000 1.038 248 V CB 0.589 32.443 31.823 0.050 0.000 0.980 248 V HN 0.597 nan 8.190 nan 0.000 0.481 249 L N 5.164 126.392 121.223 0.007 0.000 2.573 249 L HA 0.688 5.027 4.340 -0.001 0.000 0.260 249 L C 0.480 177.341 176.870 -0.016 0.000 0.997 249 L CA 0.792 55.633 54.840 0.001 0.000 0.890 249 L CB 0.868 42.932 42.059 0.008 0.000 1.179 249 L HN 0.939 nan 8.230 nan 0.000 0.439 250 G N 3.341 112.130 108.800 -0.019 0.000 2.549 250 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.338 250 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.338 250 G C -0.112 174.766 174.900 -0.037 0.000 1.342 250 G CA 0.506 45.589 45.100 -0.029 0.000 0.935 250 G HN 0.670 nan 8.290 nan 0.000 0.534 251 E N 0.299 120.475 120.200 -0.041 0.000 2.320 251 E HA 0.436 4.785 4.350 -0.001 0.000 0.264 251 E C 0.141 176.713 176.600 -0.046 0.000 0.923 251 E CA -0.575 55.797 56.400 -0.046 0.000 0.796 251 E CB 1.090 30.762 29.700 -0.047 0.000 1.262 251 E HN 0.765 nan 8.360 nan 0.000 0.428 252 N N 0.384 119.055 118.700 -0.048 0.000 2.354 252 N HA -0.026 4.714 4.740 -0.001 0.000 0.246 252 N C 0.459 175.940 175.510 -0.047 0.000 1.285 252 N CA -0.320 52.701 53.050 -0.049 0.000 0.925 252 N CB 0.435 38.892 38.487 -0.051 0.000 1.174 252 N HN 0.340 nan 8.380 nan 0.000 0.478 253 L N 0.080 121.273 121.223 -0.049 0.000 2.447 253 L HA 0.004 4.344 4.340 -0.001 0.000 0.225 253 L C 1.891 178.730 176.870 -0.051 0.000 1.148 253 L CA 0.980 55.790 54.840 -0.050 0.000 0.808 253 L CB -1.030 41.001 42.059 -0.047 0.000 0.928 253 L HN 0.651 nan 8.230 nan 0.000 0.448 254 L N -1.381 119.818 121.223 -0.041 0.000 2.046 254 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 254 L C 2.595 179.434 176.870 -0.051 0.000 1.077 254 L CA 1.291 56.109 54.840 -0.037 0.000 0.747 254 L CB -0.588 41.466 42.059 -0.008 0.000 0.896 254 L HN 0.325 nan 8.230 nan 0.000 0.432 255 A N -0.373 122.421 122.820 -0.044 0.000 1.902 255 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 255 A C 2.156 179.713 177.584 -0.045 0.000 1.181 255 A CA 1.616 53.627 52.037 -0.044 0.000 0.623 255 A CB -0.641 18.333 19.000 -0.044 0.000 0.818 255 A HN 0.334 nan 8.150 nan 0.000 0.443 256 L N 0.079 121.275 121.223 -0.045 0.000 2.056 256 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 256 L C 2.213 179.092 176.870 0.015 0.000 1.078 256 L CA 1.578 56.410 54.840 -0.014 0.000 0.749 256 L CB -0.443 41.576 42.059 -0.065 0.000 0.901 256 L HN 0.448 nan 8.230 nan 0.000 0.433 257 I N -0.505 120.018 120.570 -0.079 0.000 2.163 257 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 257 I C 2.375 178.347 176.117 -0.243 0.000 1.085 257 I CA 1.560 62.753 61.300 -0.178 0.000 1.347 257 I CB -0.484 37.354 38.000 -0.270 0.000 1.044 257 I HN 0.270 nan 8.210 nan 0.000 0.408 258 K N 0.881 121.159 120.400 -0.203 0.000 2.097 258 K HA -0.198 4.122 4.320 -0.001 0.000 0.205 258 K C 2.102 178.666 176.600 -0.059 0.000 1.050 258 K CA 0.997 57.211 56.287 -0.121 0.000 0.938 258 K CB -0.273 32.214 32.500 -0.021 0.000 0.718 258 K HN 0.223 nan 8.250 nan 0.000 0.442 259 K N 0.513 120.879 120.400 -0.056 0.000 2.286 259 K HA -0.178 4.141 4.320 -0.001 0.000 0.203 259 K C 0.442 176.866 176.600 -0.293 0.000 1.045 259 K CA 1.386 57.592 56.287 -0.135 0.000 0.935 259 K CB 0.025 32.464 32.500 -0.103 0.000 0.737 259 K HN 0.163 nan 8.250 nan 0.000 0.460 260 Y N 1.214 121.461 120.300 -0.089 0.000 2.720 260 Y HA 0.189 4.739 4.550 -0.000 0.000 0.277 260 Y C -0.649 175.228 175.900 -0.039 0.000 1.144 260 Y CA -0.483 57.580 58.100 -0.062 0.000 1.221 260 Y CB 0.348 38.767 38.460 -0.068 0.000 1.163 260 Y HN 0.097 nan 8.280 nan 0.000 0.537 261 E N 0.051 120.277 120.200 0.042 0.000 2.122 261 E HA -0.336 4.014 4.350 -0.001 0.000 0.198 261 E C -0.473 176.254 176.600 0.213 0.000 1.352 261 E CA 0.888 57.364 56.400 0.127 0.000 0.705 261 E CB -1.548 28.196 29.700 0.074 0.000 1.084 261 E HN 0.714 nan 8.360 nan 0.000 0.337 262 H N -2.371 116.716 119.070 0.030 0.000 2.806 262 H HA -0.249 4.306 4.556 -0.001 0.000 0.303 262 H C 1.201 176.543 175.328 0.023 0.000 1.089 262 H CA 1.666 57.718 56.048 0.007 0.000 1.165 262 H CB -0.969 28.783 29.762 -0.016 0.000 1.350 262 H HN 0.427 nan 8.280 nan 0.000 0.373 263 R N 0.193 120.767 120.500 0.124 0.000 2.300 263 R HA 0.316 4.656 4.340 -0.001 0.000 0.199 263 R C 0.806 177.135 176.300 0.049 0.000 0.920 263 R CA 0.577 56.735 56.100 0.097 0.000 1.046 263 R CB 0.941 31.298 30.300 0.095 0.000 0.984 263 R HN 0.398 nan 8.270 nan 0.000 0.493 264 G N 1.349 110.161 108.800 0.020 0.000 2.841 264 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.684 264 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.684 264 G C -0.765 174.070 174.900 -0.108 0.000 1.273 264 G CA -1.072 43.992 45.100 -0.059 0.000 0.811 264 G HN 0.028 nan 8.290 nan 0.000 0.631 265 I N 2.753 123.193 120.570 -0.217 0.000 2.472 265 I HA 0.298 4.468 4.170 -0.001 0.000 0.290 265 I C -1.694 174.249 176.117 -0.291 0.000 1.016 265 I CA -2.123 58.897 61.300 -0.466 0.000 1.348 265 I CB 1.706 39.506 38.000 -0.334 0.000 1.417 265 I HN 0.216 nan 8.210 nan 0.000 0.521 266 P HA 0.045 nan 4.420 nan 0.000 0.264 266 P C 0.770 178.030 177.300 -0.067 0.000 1.193 266 P CA 0.004 63.042 63.100 -0.102 0.000 0.763 266 P CB 0.504 32.193 31.700 -0.017 0.000 0.810 267 L N 3.601 124.788 121.223 -0.060 0.000 2.127 267 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 267 L C 2.086 178.824 176.870 -0.220 0.000 1.089 267 L CA 1.436 56.226 54.840 -0.082 0.000 0.757 267 L CB -0.838 41.207 42.059 -0.024 0.000 0.899 267 L HN 0.504 nan 8.230 nan 0.000 0.434 268 I N -4.116 116.272 120.570 -0.303 0.000 2.850 268 I HA -0.280 3.889 4.170 -0.001 0.000 0.266 268 I C 1.901 177.757 176.117 -0.435 0.000 1.257 268 I CA 1.519 62.569 61.300 -0.418 0.000 1.465 268 I CB -0.506 37.180 38.000 -0.523 0.000 1.091 268 I HN 0.149 nan 8.210 nan 0.000 0.467 269 Y N 0.201 120.409 120.300 -0.153 0.000 2.464 269 Y HA 0.143 4.692 4.550 -0.001 0.000 0.288 269 Y C 2.567 178.389 175.900 -0.129 0.000 1.133 269 Y CA 0.312 58.332 58.100 -0.134 0.000 1.223 269 Y CB -0.047 38.326 38.460 -0.146 0.000 1.187 269 Y HN -0.120 nan 8.280 nan 0.000 0.539 270 V N 1.030 120.963 119.914 0.032 0.000 2.287 270 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 270 V C 2.006 178.076 176.094 -0.040 0.000 1.053 270 V CA 2.035 64.348 62.300 0.021 0.000 1.027 270 V CB -0.556 31.314 31.823 0.078 0.000 0.646 270 V HN 0.357 nan 8.190 nan 0.000 0.447 271 K N -0.454 119.814 120.400 -0.220 0.000 2.063 271 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 271 K C 2.296 178.780 176.600 -0.193 0.000 1.048 271 K CA 1.722 57.792 56.287 -0.361 0.000 0.928 271 K CB -0.244 31.889 32.500 -0.612 0.000 0.713 271 K HN 0.541 nan 8.250 nan 0.000 0.442 272 Q N 0.548 120.264 119.800 -0.141 0.000 2.050 272 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 272 Q C 2.209 178.170 176.000 -0.065 0.000 0.980 272 Q CA 1.287 57.037 55.803 -0.089 0.000 0.840 272 Q CB -0.104 28.612 28.738 -0.037 0.000 0.898 272 Q HN 0.326 nan 8.270 nan 0.000 0.424 273 I N 0.197 120.750 120.570 -0.028 0.000 2.226 273 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 273 I C 2.270 178.377 176.117 -0.018 0.000 1.100 273 I CA 0.911 62.198 61.300 -0.022 0.000 1.374 273 I CB -0.128 37.873 38.000 0.002 0.000 1.057 273 I HN 0.094 nan 8.210 nan 0.000 0.413 274 S N 0.355 116.073 115.700 0.030 0.000 2.356 274 S HA -0.228 4.242 4.470 -0.001 0.000 0.223 274 S C 2.000 176.643 174.600 0.072 0.000 1.032 274 S CA 1.346 59.613 58.200 0.112 0.000 1.005 274 S CB -0.252 63.115 63.200 0.279 0.000 0.867 274 S HN 0.323 nan 8.310 nan 0.000 0.449 275 K N 0.967 121.368 120.400 0.002 0.000 2.097 275 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 275 K C 2.315 178.854 176.600 -0.102 0.000 1.049 275 K CA 1.161 57.432 56.287 -0.027 0.000 0.933 275 K CB -0.054 32.401 32.500 -0.075 0.000 0.717 275 K HN 0.366 nan 8.250 nan 0.000 0.442 276 Q N 0.236 119.909 119.800 -0.211 0.000 2.096 276 Q HA -0.072 4.267 4.340 -0.001 0.000 0.197 276 Q C 2.129 177.944 176.000 -0.308 0.000 0.964 276 Q CA 0.873 56.375 55.803 -0.501 0.000 0.838 276 Q CB -0.010 28.283 28.738 -0.741 0.000 0.906 276 Q HN 0.334 nan 8.270 nan 0.000 0.444 277 L N 0.769 121.906 121.223 -0.142 0.000 2.012 277 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 277 L C 2.085 178.941 176.870 -0.022 0.000 1.073 277 L CA 1.365 56.169 54.840 -0.060 0.000 0.748 277 L CB -0.216 41.830 42.059 -0.023 0.000 0.891 277 L HN 0.331 nan 8.230 nan 0.000 0.431 278 L N -0.683 120.544 121.223 0.007 0.000 2.056 278 L HA -0.264 4.076 4.340 -0.001 0.000 0.207 278 L C 2.572 179.466 176.870 0.039 0.000 1.078 278 L CA 1.002 55.869 54.840 0.045 0.000 0.749 278 L CB -0.469 41.646 42.059 0.093 0.000 0.901 278 L HN 0.297 nan 8.230 nan 0.000 0.433 279 L N -0.377 120.855 121.223 0.014 0.000 2.083 279 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 279 L C 2.650 179.580 176.870 0.099 0.000 1.083 279 L CA 1.380 56.250 54.840 0.051 0.000 0.752 279 L CB -0.989 41.090 42.059 0.033 0.000 0.899 279 L HN 0.320 nan 8.230 nan 0.000 0.433 280 G N -0.117 108.732 108.800 0.082 0.000 2.404 280 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.215 280 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.215 280 G C 1.602 176.565 174.900 0.105 0.000 1.174 280 G CA 0.448 45.630 45.100 0.136 0.000 0.780 280 G HN 0.210 nan 8.290 nan 0.000 0.537 281 L N 0.490 121.713 121.223 -0.001 0.000 2.042 281 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 281 L C 2.559 179.309 176.870 -0.200 0.000 1.076 281 L CA 1.553 56.289 54.840 -0.173 0.000 0.749 281 L CB -0.416 41.532 42.059 -0.184 0.000 0.893 281 L HN 0.245 nan 8.230 nan 0.000 0.432 282 D N -0.752 119.647 120.400 -0.000 0.000 2.149 282 D HA -0.291 4.349 4.640 -0.001 0.000 0.198 282 D C 2.048 178.422 176.300 0.123 0.000 0.990 282 D CA 1.210 55.260 54.000 0.083 0.000 0.839 282 D CB -0.057 40.807 40.800 0.108 0.000 0.948 282 D HN 0.334 nan 8.370 nan 0.000 0.460 283 Y N 0.428 120.743 120.300 0.025 0.000 2.163 283 Y HA -0.081 4.469 4.550 -0.001 0.000 0.288 283 Y C 2.181 178.120 175.900 0.064 0.000 1.136 283 Y CA 1.575 59.706 58.100 0.051 0.000 1.147 283 Y CB -0.330 38.163 38.460 0.055 0.000 0.987 283 Y HN -0.017 nan 8.280 nan 0.000 0.509 284 M N -0.961 118.628 119.600 -0.019 0.000 2.086 284 M HA -0.238 4.242 4.480 -0.001 0.000 0.261 284 M C 2.095 178.433 176.300 0.063 0.000 1.067 284 M CA 1.659 56.925 55.300 -0.057 0.000 1.116 284 M CB -0.550 32.055 32.600 0.008 0.000 1.348 284 M HN 0.314 nan 8.290 nan 0.000 0.407 285 H N -0.084 119.038 119.070 0.087 0.000 2.261 285 H HA -0.015 4.541 4.556 -0.001 0.000 0.301 285 H C 2.226 177.588 175.328 0.057 0.000 1.067 285 H CA 1.542 57.668 56.048 0.131 0.000 1.297 285 H CB -0.599 29.315 29.762 0.253 0.000 1.377 285 H HN 0.276 nan 8.280 nan 0.000 0.492 286 R N 0.037 120.643 120.500 0.176 0.000 2.062 286 R HA -0.059 4.281 4.340 -0.001 0.000 0.231 286 R C 2.607 178.891 176.300 -0.025 0.000 1.136 286 R CA 1.191 57.326 56.100 0.057 0.000 0.948 286 R CB 0.046 30.381 30.300 0.058 0.000 0.845 286 R HN 0.052 nan 8.270 nan 0.000 0.430 287 R N -0.186 120.268 120.500 -0.077 0.000 2.062 287 R HA 0.003 4.342 4.340 -0.001 0.000 0.226 287 R C 2.244 178.444 176.300 -0.166 0.000 1.125 287 R CA 1.382 57.397 56.100 -0.141 0.000 0.966 287 R CB -0.616 29.559 30.300 -0.209 0.000 0.861 287 R HN 0.260 nan 8.270 nan 0.000 0.433 288 C N -1.610 117.540 119.300 -0.249 0.000 2.485 288 C HA 0.338 4.798 4.460 -0.001 0.000 0.278 288 C C 1.482 176.556 174.990 0.140 0.000 1.356 288 C CA 0.481 59.448 59.018 -0.085 0.000 1.747 288 C CB -0.681 26.959 27.740 -0.166 0.000 2.001 288 C HN 0.742 nan 8.230 nan 0.000 0.501 289 G N 0.870 109.748 108.800 0.130 0.000 2.160 289 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.244 289 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.244 289 G C -0.213 174.965 174.900 0.463 0.000 1.022 289 G CA -0.006 45.274 45.100 0.300 0.000 0.741 289 G HN 0.561 nan 8.290 nan 0.000 0.508 290 I N 0.310 121.024 120.570 0.240 0.000 2.493 290 I HA 0.573 4.742 4.170 -0.001 0.000 0.298 290 I C 0.401 176.640 176.117 0.204 0.000 0.998 290 I CA -1.231 60.124 61.300 0.091 0.000 1.137 290 I CB 1.740 39.693 38.000 -0.078 0.000 1.310 290 I HN -0.022 nan 8.210 nan 0.000 0.445 291 I N 4.572 125.225 120.570 0.137 0.000 2.406 291 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 291 I C 1.115 177.321 176.117 0.149 0.000 0.999 291 I CA -0.596 60.832 61.300 0.213 0.000 1.124 291 I CB 1.599 39.695 38.000 0.160 0.000 1.289 291 I HN 0.684 nan 8.210 nan 0.000 0.441 292 H N 5.065 124.201 119.070 0.110 0.000 2.357 292 H HA -0.175 4.381 4.556 -0.001 0.000 0.301 292 H C 1.698 177.037 175.328 0.018 0.000 1.082 292 H CA 2.680 58.759 56.048 0.051 0.000 1.342 292 H CB 0.617 30.408 29.762 0.049 0.000 1.389 292 H HN 0.956 nan 8.280 nan 0.000 0.511 293 T N -1.932 112.708 114.554 0.143 0.000 7.679 293 T HA -0.276 4.074 4.350 -0.001 0.000 0.300 293 T C 0.223 174.946 174.700 0.038 0.000 2.098 293 T CA 1.902 63.991 62.100 -0.018 0.000 3.313 293 T CB -1.951 66.835 68.868 -0.136 0.000 1.898 293 T HN 0.489 nan 8.240 nan 0.000 1.144 294 D N 0.471 121.042 120.400 0.284 0.000 2.945 294 D HA 0.400 5.039 4.640 -0.001 0.000 0.340 294 D C -0.244 176.212 176.300 0.260 0.000 1.240 294 D CA -0.647 53.489 54.000 0.226 0.000 0.749 294 D CB -0.117 40.755 40.800 0.120 0.000 1.217 294 D HN 0.566 nan 8.370 nan 0.000 0.514 295 I N 2.552 123.171 120.570 0.082 0.000 2.471 295 I HA 0.260 4.430 4.170 -0.001 0.000 0.286 295 I C 0.595 176.547 176.117 -0.274 0.000 1.079 295 I CA 0.224 61.421 61.300 -0.171 0.000 1.398 295 I CB 0.301 38.230 38.000 -0.119 0.000 1.403 295 I HN 0.298 nan 8.210 nan 0.000 0.530 296 K N 6.869 127.042 120.400 -0.378 0.000 2.658 296 K HA 0.410 4.730 4.320 -0.001 0.000 0.293 296 K C -2.805 173.593 176.600 -0.336 0.000 1.026 296 K CA -1.125 54.739 56.287 -0.706 0.000 0.871 296 K CB 1.385 33.356 32.500 -0.882 0.000 1.524 296 K HN -0.016 nan 8.250 nan 0.000 0.400 297 P HA -0.209 nan 4.420 nan 0.000 0.217 297 P C 0.403 177.656 177.300 -0.078 0.000 1.148 297 P CA 1.561 64.607 63.100 -0.090 0.000 0.828 297 P CB 0.167 31.862 31.700 -0.009 0.000 0.783 298 E N -0.236 119.918 120.200 -0.076 0.000 2.204 298 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 298 E C 1.322 177.883 176.600 -0.066 0.000 0.989 298 E CA 0.797 57.166 56.400 -0.053 0.000 0.824 298 E CB -0.888 28.793 29.700 -0.031 0.000 0.756 298 E HN 0.271 nan 8.360 nan 0.000 0.477 299 N N 0.089 118.741 118.700 -0.080 0.000 2.276 299 N HA 0.067 4.807 4.740 -0.001 0.000 0.212 299 N C -1.081 174.375 175.510 -0.091 0.000 1.127 299 N CA 0.116 53.129 53.050 -0.063 0.000 0.834 299 N CB 0.990 39.477 38.487 0.001 0.000 1.014 299 N HN -0.082 nan 8.380 nan 0.000 0.491 300 V N 1.918 121.781 119.914 -0.085 0.000 2.409 300 V HA 0.391 4.510 4.120 -0.001 0.000 0.290 300 V C 0.085 176.149 176.094 -0.050 0.000 1.017 300 V CA -0.743 61.515 62.300 -0.069 0.000 0.841 300 V CB 1.954 33.734 31.823 -0.072 0.000 1.003 300 V HN -0.008 nan 8.190 nan 0.000 0.426 301 L N 5.035 126.237 121.223 -0.036 0.000 2.399 301 L HA 0.744 5.084 4.340 -0.001 0.000 0.265 301 L C -0.118 176.742 176.870 -0.015 0.000 1.089 301 L CA -0.366 54.455 54.840 -0.031 0.000 0.802 301 L CB 1.557 43.597 42.059 -0.031 0.000 1.180 301 L HN 0.642 nan 8.230 nan 0.000 0.454 302 M N 2.754 122.342 119.600 -0.020 0.000 2.414 302 M HA 0.404 4.883 4.480 -0.001 0.000 0.287 302 M C -2.166 174.122 176.300 -0.019 0.000 1.181 302 M CA -0.433 54.859 55.300 -0.013 0.000 0.933 302 M CB 2.741 35.326 32.600 -0.026 0.000 1.732 302 M HN 0.752 nan 8.290 nan 0.000 0.486 303 E N 3.551 123.747 120.200 -0.008 0.000 2.390 303 E HA 0.457 4.806 4.350 -0.001 0.000 0.277 303 E C -1.635 174.965 176.600 -0.001 0.000 0.939 303 E CA -0.737 55.656 56.400 -0.011 0.000 0.769 303 E CB 2.052 31.748 29.700 -0.007 0.000 1.251 303 E HN 0.598 nan 8.360 nan 0.000 0.450 304 I N 1.685 122.253 120.570 -0.004 0.000 2.634 304 I HA 0.006 4.176 4.170 -0.001 0.000 0.284 304 I C 1.253 177.380 176.117 0.017 0.000 1.124 304 I CA 0.076 61.383 61.300 0.012 0.000 1.417 304 I CB 1.285 39.291 38.000 0.010 0.000 1.396 304 I HN 0.602 nan 8.210 nan 0.000 0.571 305 V N 3.793 123.723 119.914 0.027 0.000 3.151 305 V HA 0.281 4.401 4.120 -0.001 0.000 0.241 305 V C 0.172 176.277 176.094 0.019 0.000 1.173 305 V CA 0.945 63.258 62.300 0.021 0.000 1.154 305 V CB 0.608 32.446 31.823 0.025 0.000 0.898 305 V HN 0.882 nan 8.190 nan 0.000 0.473 540 P HA 0.025 nan 4.420 nan 0.000 0.216 540 P C 0.826 178.128 177.300 0.004 0.000 1.150 540 P CA 1.150 64.257 63.100 0.010 0.000 0.837 540 P CB 0.015 31.717 31.700 0.004 0.000 0.786 541 E N -1.663 118.538 120.200 0.002 0.000 2.474 541 E HA 0.066 4.416 4.350 -0.001 0.000 0.195 541 E C 0.144 176.733 176.600 -0.018 0.000 1.039 541 E CA 0.005 56.397 56.400 -0.013 0.000 0.881 541 E CB -0.495 29.196 29.700 -0.015 0.000 0.970 541 E HN 0.171 nan 8.360 nan 0.000 0.486 542 N N 0.383 119.094 118.700 0.018 0.000 2.776 542 N HA -0.184 4.556 4.740 -0.001 0.000 0.250 542 N C -0.492 175.061 175.510 0.072 0.000 1.112 542 N CA 0.486 53.568 53.050 0.054 0.000 0.733 542 N CB -1.717 36.720 38.487 -0.082 0.000 1.097 542 N HN 0.219 nan 8.380 nan 0.000 0.558 543 L N 1.306 122.563 121.223 0.056 0.000 2.326 543 L HA 0.573 4.912 4.340 -0.001 0.000 0.278 543 L C 1.127 178.047 176.870 0.083 0.000 1.092 543 L CA -0.458 54.413 54.840 0.052 0.000 0.810 543 L CB 0.885 42.958 42.059 0.023 0.000 1.153 543 L HN 0.128 nan 8.230 nan 0.000 0.439 544 I N 0.201 120.824 120.570 0.088 0.000 3.042 544 I HA 0.621 4.791 4.170 -0.001 0.000 0.310 544 I C -1.179 174.977 176.117 0.066 0.000 1.117 544 I CA -0.831 60.514 61.300 0.075 0.000 1.003 544 I CB 2.259 40.310 38.000 0.085 0.000 1.228 544 I HN 0.641 nan 8.210 nan 0.000 0.443 545 Q N 3.332 123.171 119.800 0.064 0.000 2.331 545 Q HA 0.643 4.983 4.340 -0.001 0.000 0.272 545 Q C -1.863 174.195 176.000 0.096 0.000 1.062 545 Q CA -0.743 55.124 55.803 0.106 0.000 0.806 545 Q CB 3.119 31.918 28.738 0.102 0.000 1.312 545 Q HN 0.768 nan 8.270 nan 0.000 0.431 546 I N -0.622 120.034 120.570 0.143 0.000 2.957 546 I HA 0.671 4.841 4.170 -0.001 0.000 0.310 546 I C -1.381 174.837 176.117 0.169 0.000 1.063 546 I CA -0.630 60.728 61.300 0.097 0.000 1.033 546 I CB 2.152 40.168 38.000 0.027 0.000 1.230 546 I HN 0.496 nan 8.210 nan 0.000 0.447 547 K N 3.665 124.116 120.400 0.084 0.000 2.513 547 K HA 0.586 4.905 4.320 -0.001 0.000 0.251 547 K C -1.374 175.246 176.600 0.033 0.000 0.939 547 K CA -0.583 55.752 56.287 0.081 0.000 0.793 547 K CB 2.372 34.903 32.500 0.052 0.000 1.241 547 K HN 0.584 nan 8.250 nan 0.000 0.431 548 I N 2.677 123.269 120.570 0.037 0.000 2.556 548 I HA 0.201 4.370 4.170 -0.001 0.000 0.284 548 I C 0.338 176.471 176.117 0.026 0.000 1.114 548 I CA 0.155 61.448 61.300 -0.012 0.000 1.418 548 I CB 0.931 38.922 38.000 -0.014 0.000 1.394 548 I HN 0.649 nan 8.210 nan 0.000 0.552 549 A N 4.454 127.283 122.820 0.014 0.000 2.437 549 A HA 0.571 4.891 4.320 -0.001 0.000 0.292 549 A C -0.390 177.251 177.584 0.095 0.000 1.173 549 A CA -0.433 51.608 52.037 0.007 0.000 0.785 549 A CB 1.221 20.172 19.000 -0.083 0.000 1.351 549 A HN 0.773 nan 8.150 nan 0.000 0.431 550 D N -0.582 119.785 120.400 -0.054 0.000 3.437 550 D HA -0.116 4.523 4.640 -0.001 0.000 0.243 550 D C -0.513 175.759 176.300 -0.047 0.000 1.104 550 D CA 0.513 54.471 54.000 -0.069 0.000 1.009 550 D CB -0.889 39.877 40.800 -0.057 0.000 0.937 550 D HN 0.480 nan 8.370 nan 0.000 0.417 551 L N 1.513 122.706 121.223 -0.049 0.000 2.805 551 L HA 0.236 4.575 4.340 -0.001 0.000 0.237 551 L C 2.298 179.145 176.870 -0.038 0.000 1.252 551 L CA 0.460 55.245 54.840 -0.092 0.000 1.064 551 L CB 0.047 42.110 42.059 0.006 0.000 1.361 551 L HN 0.395 nan 8.230 nan 0.000 0.474 552 G N -0.126 108.666 108.800 -0.014 0.000 2.598 552 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.215 552 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.215 552 G C 0.979 175.896 174.900 0.029 0.000 1.131 552 G CA 0.222 45.356 45.100 0.056 0.000 0.785 552 G HN 0.366 nan 8.290 nan 0.000 0.539 553 N N -0.040 118.612 118.700 -0.081 0.000 2.241 553 N HA 0.302 5.042 4.740 -0.001 0.000 0.238 553 N C 0.456 175.931 175.510 -0.058 0.000 1.244 553 N CA -0.113 52.885 53.050 -0.087 0.000 0.880 553 N CB 1.109 39.487 38.487 -0.182 0.000 1.179 553 N HN 0.262 nan 8.380 nan 0.000 0.513 554 A N 0.474 123.249 122.820 -0.075 0.000 2.304 554 A HA 0.645 4.965 4.320 -0.001 0.000 0.271 554 A C 0.803 178.390 177.584 0.006 0.000 1.091 554 A CA -0.314 51.674 52.037 -0.083 0.000 0.812 554 A CB 0.375 19.290 19.000 -0.142 0.000 1.056 554 A HN 0.446 nan 8.150 nan 0.000 0.489 555 C N -2.099 117.133 119.300 -0.112 0.000 3.295 555 C HA 0.944 5.403 4.460 -0.001 0.000 0.370 555 C C -1.264 173.506 174.990 -0.368 0.000 1.974 555 C CA -1.321 57.528 59.018 -0.280 0.000 1.282 555 C CB -0.174 27.460 27.740 -0.176 0.000 2.380 555 C HN 0.869 nan 8.230 nan 0.000 0.443 556 W N -0.339 120.893 121.300 -0.113 0.000 2.647 556 W HA 0.587 5.246 4.660 -0.001 0.000 0.353 556 W C 1.252 177.752 176.519 -0.030 0.000 1.080 556 W CA -0.665 56.655 57.345 -0.042 0.000 1.208 556 W CB 0.412 29.764 29.460 -0.181 0.000 1.396 556 W HN 0.915 nan 8.180 nan 0.000 0.573 557 Y N -0.173 120.292 120.300 0.276 0.000 2.256 557 Y HA -0.232 4.318 4.550 -0.001 0.000 0.288 557 Y C 1.411 177.349 175.900 0.062 0.000 1.155 557 Y CA 1.807 60.001 58.100 0.157 0.000 1.203 557 Y CB -0.552 37.975 38.460 0.112 0.000 0.980 557 Y HN 0.329 nan 8.280 nan 0.000 0.530 558 D N 0.069 119.915 120.400 -0.923 0.000 2.388 558 D HA 0.100 4.740 4.640 -0.001 0.000 0.221 558 D C -0.371 175.666 176.300 -0.439 0.000 1.133 558 D CA -0.050 53.512 54.000 -0.729 0.000 0.831 558 D CB -0.109 40.110 40.800 -0.968 0.000 0.962 558 D HN 0.681 nan 8.370 nan 0.000 0.502 559 E N 0.462 120.501 120.200 -0.268 0.000 2.642 559 E HA 0.067 4.417 4.350 -0.001 0.000 0.374 559 E C -1.468 175.057 176.600 -0.125 0.000 0.961 559 E CA -0.568 55.703 56.400 -0.215 0.000 0.748 559 E CB 0.304 29.895 29.700 -0.181 0.000 1.516 559 E HN 0.008 nan 8.360 nan 0.000 0.388 560 H N 3.068 121.975 119.070 -0.271 0.000 2.548 560 H HA 0.166 4.722 4.556 -0.001 0.000 0.331 560 H C 0.169 175.448 175.328 -0.082 0.000 1.093 560 H CA -0.194 55.752 56.048 -0.169 0.000 1.367 560 H CB 0.540 30.171 29.762 -0.218 0.000 1.455 560 H HN 0.555 nan 8.280 nan 0.000 0.519 561 Y N 0.863 121.329 120.300 0.277 0.000 2.420 561 Y HA 0.033 4.582 4.550 -0.001 0.000 0.292 561 Y C 0.552 176.557 175.900 0.175 0.000 1.119 561 Y CA 0.575 58.784 58.100 0.183 0.000 1.229 561 Y CB 0.923 39.466 38.460 0.139 0.000 1.026 561 Y HN 0.414 nan 8.280 nan 0.000 0.554 562 T N -1.426 113.353 114.554 0.374 0.000 2.802 562 T HA 0.156 4.505 4.350 -0.001 0.000 0.311 562 T C -0.096 174.829 174.700 0.376 0.000 1.405 562 T CA -0.841 61.433 62.100 0.289 0.000 1.016 562 T CB 1.494 70.474 68.868 0.186 0.000 1.352 562 T HN -0.088 nan 8.240 nan 0.000 0.498 563 N N 0.346 119.228 118.700 0.303 0.000 2.356 563 N HA 0.083 4.822 4.740 -0.001 0.000 0.178 563 N C 0.145 175.693 175.510 0.063 0.000 1.075 563 N CA 0.147 53.402 53.050 0.341 0.000 0.889 563 N CB 0.437 39.136 38.487 0.354 0.000 0.999 563 N HN 0.398 nan 8.380 nan 0.000 0.464 564 S N 2.219 117.942 115.700 0.040 0.000 3.530 564 S HA 0.286 4.756 4.470 -0.001 0.000 0.279 564 S C 0.629 175.173 174.600 -0.093 0.000 1.280 564 S CA -0.429 57.749 58.200 -0.036 0.000 0.946 564 S CB -0.617 62.583 63.200 0.001 0.000 1.501 564 S HN 0.258 nan 8.310 nan 0.000 0.498 565 I N -1.102 119.342 120.570 -0.209 0.000 3.067 565 I HA 0.641 4.810 4.170 -0.001 0.000 0.312 565 I C -0.869 175.119 176.117 -0.214 0.000 1.073 565 I CA -1.259 59.889 61.300 -0.253 0.000 1.016 565 I CB 1.284 38.999 38.000 -0.474 0.000 1.227 565 I HN 0.362 nan 8.210 nan 0.000 0.456 566 Q N 0.492 120.204 119.800 -0.146 0.000 3.243 566 Q HA -0.095 4.244 4.340 -0.001 0.000 0.024 566 Q C -0.847 175.162 176.000 0.016 0.000 1.715 566 Q CA 0.510 56.286 55.803 -0.044 0.000 0.237 566 Q CB -0.759 27.945 28.738 -0.056 0.000 0.590 566 Q HN 0.876 nan 8.270 nan 0.000 0.322 567 T N 1.256 115.874 114.554 0.106 0.000 2.913 567 T HA 0.156 4.506 4.350 -0.001 0.000 0.297 567 T C 1.205 175.998 174.700 0.154 0.000 1.029 567 T CA -0.347 61.840 62.100 0.145 0.000 1.104 567 T CB 1.097 70.098 68.868 0.221 0.000 0.964 567 T HN 0.505 nan 8.240 nan 0.000 0.532 568 R N 1.763 122.283 120.500 0.034 0.000 2.196 568 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 568 R C 2.074 178.259 176.300 -0.192 0.000 1.113 568 R CA 2.072 58.108 56.100 -0.107 0.000 0.899 568 R CB -0.728 29.456 30.300 -0.193 0.000 0.863 568 R HN 0.662 nan 8.270 nan 0.000 0.430 569 E N -1.193 118.811 120.200 -0.327 0.000 2.219 569 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 569 E C 1.255 177.636 176.600 -0.365 0.000 0.998 569 E CA 1.465 57.542 56.400 -0.538 0.000 0.818 569 E CB -0.220 28.862 29.700 -1.030 0.000 0.741 569 E HN 0.579 nan 8.360 nan 0.000 0.477 570 Y N -0.637 119.753 120.300 0.150 0.000 2.524 570 Y HA 0.266 4.816 4.550 -0.001 0.000 0.266 570 Y C 0.682 176.757 175.900 0.291 0.000 1.180 570 Y CA -0.498 57.758 58.100 0.259 0.000 1.244 570 Y CB 0.074 38.643 38.460 0.181 0.000 1.125 570 Y HN -0.204 nan 8.280 nan 0.000 0.524 571 R N 1.750 122.427 120.500 0.294 0.000 2.390 571 R HA 0.285 4.625 4.340 -0.001 0.000 0.291 571 R C 0.411 176.611 176.300 -0.165 0.000 1.070 571 R CA -0.035 56.119 56.100 0.090 0.000 1.014 571 R CB 0.586 30.900 30.300 0.024 0.000 1.007 571 R HN 0.271 nan 8.270 nan 0.000 0.466 572 S N 4.237 119.635 115.700 -0.504 0.000 2.652 572 S HA 0.296 4.766 4.470 -0.001 0.000 0.270 572 S C -1.702 172.349 174.600 -0.915 0.000 1.243 572 S CA -1.233 56.247 58.200 -1.200 0.000 0.999 572 S CB 1.543 64.281 63.200 -0.770 0.000 0.973 572 S HN 0.567 nan 8.310 nan 0.000 0.544 573 P HA -0.051 nan 4.420 nan 0.000 0.221 573 P C 0.687 177.756 177.300 -0.386 0.000 1.150 573 P CA 1.086 63.785 63.100 -0.668 0.000 0.800 573 P CB -0.012 31.303 31.700 -0.642 0.000 0.787 574 E N 0.281 120.301 120.200 -0.299 0.000 2.051 574 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 574 E C 2.178 178.730 176.600 -0.079 0.000 0.991 574 E CA 0.967 57.313 56.400 -0.090 0.000 0.799 574 E CB -1.500 28.233 29.700 0.055 0.000 0.748 574 E HN 0.048 nan 8.360 nan 0.000 0.449 575 V N 0.889 120.683 119.914 -0.201 0.000 2.515 575 V HA -0.183 3.937 4.120 -0.001 0.000 0.250 575 V C 2.127 178.081 176.094 -0.234 0.000 1.058 575 V CA 1.267 63.425 62.300 -0.237 0.000 1.064 575 V CB -0.409 31.171 31.823 -0.405 0.000 0.675 575 V HN 0.244 nan 8.190 nan 0.000 0.461 576 L N -1.036 120.018 121.223 -0.281 0.000 2.141 576 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 576 L C 1.866 178.589 176.870 -0.245 0.000 1.094 576 L CA 1.016 55.680 54.840 -0.292 0.000 0.763 576 L CB -0.222 41.598 42.059 -0.398 0.000 0.908 576 L HN 0.314 nan 8.230 nan 0.000 0.437 577 L N -0.598 120.533 121.223 -0.153 0.000 2.628 577 L HA 0.264 4.604 4.340 -0.001 0.000 0.229 577 L C 1.505 178.523 176.870 0.245 0.000 1.137 577 L CA 0.685 55.560 54.840 0.058 0.000 0.909 577 L CB -0.389 41.672 42.059 0.003 0.000 1.137 577 L HN 0.284 nan 8.230 nan 0.000 0.470 578 G N -0.703 108.180 108.800 0.138 0.000 2.168 578 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.263 578 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.263 578 G C 0.688 175.751 174.900 0.271 0.000 0.977 578 G CA 0.398 45.722 45.100 0.373 0.000 0.659 578 G HN 0.663 nan 8.290 nan 0.000 0.533 579 A N 0.655 123.572 122.820 0.162 0.000 2.327 579 A HA 0.737 5.056 4.320 -0.001 0.000 0.255 579 A C -0.891 176.807 177.584 0.189 0.000 1.099 579 A CA -0.416 51.678 52.037 0.094 0.000 0.801 579 A CB 0.363 19.362 19.000 -0.002 0.000 1.062 579 A HN 0.303 nan 8.150 nan 0.000 0.496 580 P HA 0.232 nan 4.420 nan 0.000 0.272 580 P C -0.795 176.669 177.300 0.273 0.000 1.230 580 P CA 0.165 63.350 63.100 0.141 0.000 0.788 580 P CB 0.447 32.222 31.700 0.125 0.000 0.949 581 W N -0.625 120.762 121.300 0.145 0.000 3.118 581 W HA 0.692 5.352 4.660 -0.001 0.000 0.328 581 W C -1.220 175.337 176.519 0.064 0.000 1.239 581 W CA -1.001 56.380 57.345 0.059 0.000 1.176 581 W CB 1.100 30.533 29.460 -0.046 0.000 1.433 581 W HN 0.638 nan 8.180 nan 0.000 0.562 582 G N -0.415 108.499 108.800 0.190 0.000 3.085 582 G HA2 0.341 4.300 3.960 -0.001 0.000 0.264 582 G HA3 0.341 4.300 3.960 -0.001 0.000 0.264 582 G C 0.061 174.895 174.900 -0.110 0.000 1.206 582 G CA 0.080 45.175 45.100 -0.009 0.000 0.809 582 G HN 0.653 nan 8.290 nan 0.000 0.592 583 C N 0.499 119.604 119.300 -0.325 0.000 2.403 583 C HA -0.001 4.458 4.460 -0.001 0.000 0.277 583 C C 3.138 177.634 174.990 -0.823 0.000 1.248 583 C CA 1.426 60.067 59.018 -0.627 0.000 1.762 583 C CB -1.338 25.884 27.740 -0.864 0.000 2.014 583 C HN 0.889 nan 8.230 nan 0.000 0.486 584 G N 0.489 108.404 108.800 -1.475 0.000 2.532 584 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.222 584 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.222 584 G C 1.772 176.476 174.900 -0.327 0.000 1.102 584 G CA 1.165 45.496 45.100 -1.282 0.000 0.742 584 G HN 0.680 nan 8.290 nan 0.000 0.577 585 A N 1.007 123.706 122.820 -0.202 0.000 1.940 585 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 585 A C 2.104 179.732 177.584 0.073 0.000 1.176 585 A CA 2.004 54.012 52.037 -0.049 0.000 0.631 585 A CB -0.348 18.577 19.000 -0.126 0.000 0.814 585 A HN 0.309 nan 8.150 nan 0.000 0.446 586 D N 0.094 120.549 120.400 0.093 0.000 2.144 586 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 586 D C 1.857 178.282 176.300 0.209 0.000 0.984 586 D CA 0.996 55.107 54.000 0.186 0.000 0.834 586 D CB -0.234 40.745 40.800 0.300 0.000 0.955 586 D HN 0.362 nan 8.370 nan 0.000 0.465 587 I N 0.400 121.109 120.570 0.231 0.000 2.361 587 I HA -0.214 3.956 4.170 -0.001 0.000 0.251 587 I C 2.345 178.583 176.117 0.201 0.000 1.133 587 I CA 0.682 62.122 61.300 0.232 0.000 1.413 587 I CB -1.093 37.100 38.000 0.322 0.000 1.073 587 I HN 0.281 nan 8.210 nan 0.000 0.424 588 W N 2.100 123.436 121.300 0.060 0.000 2.381 588 W HA -0.155 4.504 4.660 -0.001 0.000 0.301 588 W C 2.480 179.061 176.519 0.104 0.000 1.205 588 W CA 1.484 58.867 57.345 0.063 0.000 1.285 588 W CB -0.324 29.154 29.460 0.029 0.000 1.133 588 W HN 0.072 nan 8.180 nan 0.000 0.521 589 S N 0.633 116.561 115.700 0.380 0.000 2.370 589 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 589 S C 1.718 176.446 174.600 0.213 0.000 1.033 589 S CA 2.321 60.729 58.200 0.347 0.000 1.011 589 S CB -0.799 62.562 63.200 0.269 0.000 0.852 589 S HN 0.259 nan 8.310 nan 0.000 0.457 590 T N 2.429 117.056 114.554 0.121 0.000 2.684 590 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 590 T C 2.139 176.845 174.700 0.011 0.000 1.036 590 T CA 1.326 63.462 62.100 0.060 0.000 1.148 590 T CB -0.571 68.322 68.868 0.042 0.000 0.863 590 T HN 0.479 nan 8.240 nan 0.000 0.436 591 A N 0.635 123.406 122.820 -0.081 0.000 1.908 591 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 591 A C 2.728 180.236 177.584 -0.126 0.000 1.181 591 A CA 1.697 53.620 52.037 -0.190 0.000 0.627 591 A CB -1.349 17.449 19.000 -0.336 0.000 0.818 591 A HN 0.654 nan 8.150 nan 0.000 0.445 592 C N -1.352 117.887 119.300 -0.102 0.000 2.432 592 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 592 C C 2.534 177.639 174.990 0.191 0.000 1.249 592 C CA 1.076 60.090 59.018 -0.007 0.000 1.725 592 C CB -1.498 26.291 27.740 0.081 0.000 2.028 592 C HN 0.690 nan 8.230 nan 0.000 0.477 593 L N 1.101 122.497 121.223 0.289 0.000 2.012 593 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 593 L C 2.253 179.223 176.870 0.166 0.000 1.073 593 L CA 1.886 56.901 54.840 0.293 0.000 0.748 593 L CB -0.704 41.460 42.059 0.176 0.000 0.891 593 L HN 0.330 nan 8.230 nan 0.000 0.431 594 I N -1.273 119.366 120.570 0.115 0.000 2.163 594 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 594 I C 2.412 178.567 176.117 0.064 0.000 1.085 594 I CA 1.794 63.154 61.300 0.100 0.000 1.347 594 I CB -0.463 37.607 38.000 0.117 0.000 1.044 594 I HN 0.339 nan 8.210 nan 0.000 0.408 595 F N 1.792 121.685 119.950 -0.096 0.000 2.095 595 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 595 F C 2.550 178.270 175.800 -0.134 0.000 1.104 595 F CA 2.123 60.025 58.000 -0.164 0.000 1.232 595 F CB -0.250 38.613 39.000 -0.228 0.000 0.987 595 F HN 0.044 nan 8.300 nan 0.000 0.475 596 E N 0.340 120.640 120.200 0.167 0.000 2.110 596 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 596 E C 2.289 178.842 176.600 -0.078 0.000 0.988 596 E CA 1.494 57.935 56.400 0.068 0.000 0.804 596 E CB -0.268 29.528 29.700 0.160 0.000 0.745 596 E HN 0.535 nan 8.360 nan 0.000 0.458 597 L N 0.433 121.630 121.223 -0.044 0.000 2.093 597 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 597 L C 2.434 179.235 176.870 -0.115 0.000 1.085 597 L CA 0.819 55.620 54.840 -0.066 0.000 0.755 597 L CB -0.244 41.809 42.059 -0.009 0.000 0.904 597 L HN 0.234 nan 8.230 nan 0.000 0.435 598 I N -0.543 119.933 120.570 -0.157 0.000 2.286 598 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 598 I C 2.616 178.559 176.117 -0.290 0.000 1.104 598 I CA 1.893 63.089 61.300 -0.173 0.000 1.397 598 I CB -0.370 37.490 38.000 -0.234 0.000 1.072 598 I HN 0.414 nan 8.210 nan 0.000 0.417 599 T N -3.004 111.229 114.554 -0.536 0.000 3.033 599 T HA 0.284 4.633 4.350 -0.001 0.000 0.248 599 T C 1.646 176.189 174.700 -0.261 0.000 1.040 599 T CA 0.738 62.461 62.100 -0.628 0.000 1.133 599 T CB 0.689 68.791 68.868 -1.277 0.000 0.895 599 T HN 0.463 nan 8.240 nan 0.000 0.465 600 G N 1.116 109.803 108.800 -0.188 0.000 2.195 600 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.224 600 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.224 600 G C -0.417 174.480 174.900 -0.004 0.000 0.990 600 G CA 0.090 45.148 45.100 -0.071 0.000 0.639 600 G HN 0.618 nan 8.290 nan 0.000 0.514 601 D N -0.217 120.186 120.400 0.006 0.000 2.269 601 D HA 0.599 5.238 4.640 -0.001 0.000 0.244 601 D C 0.245 176.647 176.300 0.170 0.000 0.992 601 D CA -0.540 53.518 54.000 0.096 0.000 0.894 601 D CB 0.999 41.968 40.800 0.282 0.000 1.248 601 D HN 0.069 nan 8.370 nan 0.000 0.468 602 F N 0.862 120.920 119.950 0.180 0.000 2.506 602 F HA -0.034 4.493 4.527 -0.000 0.000 0.351 602 F C 1.709 177.515 175.800 0.011 0.000 1.136 602 F CA -0.622 57.424 58.000 0.076 0.000 1.298 602 F CB 0.731 39.731 39.000 0.001 0.000 1.145 602 F HN 0.230 nan 8.300 nan 0.000 0.593 603 L N 2.613 123.803 121.223 -0.055 0.000 2.072 603 L HA 0.093 4.433 4.340 -0.001 0.000 0.205 603 L C -0.085 176.342 176.870 -0.738 0.000 1.079 603 L CA 1.686 56.016 54.840 -0.850 0.000 0.752 603 L CB -0.297 40.987 42.059 -1.290 0.000 0.906 603 L HN 0.373 nan 8.230 nan 0.000 0.436 604 F N 0.420 120.335 119.950 -0.057 0.000 2.430 604 F HA 0.602 5.128 4.527 -0.001 0.000 0.362 604 F C 0.630 176.389 175.800 -0.069 0.000 1.103 604 F CA -0.259 57.749 58.000 0.013 0.000 1.045 604 F CB 0.288 39.391 39.000 0.171 0.000 1.276 604 F HN -0.011 nan 8.300 nan 0.000 0.444 614 K N 0.582 121.000 120.400 0.031 0.000 1.987 614 K HA -0.114 4.205 4.320 -0.001 0.000 0.216 614 K C 1.830 178.468 176.600 0.062 0.000 1.051 614 K CA 2.774 59.072 56.287 0.018 0.000 0.942 614 K CB -1.563 30.926 32.500 -0.018 0.000 0.722 614 K HN 0.820 nan 8.250 nan 0.000 0.444 615 D N 0.908 121.373 120.400 0.108 0.000 2.280 615 D HA -0.104 4.535 4.640 -0.001 0.000 0.206 615 D C 1.550 177.916 176.300 0.110 0.000 0.988 615 D CA 1.592 55.688 54.000 0.159 0.000 0.886 615 D CB -0.230 40.796 40.800 0.377 0.000 0.914 615 D HN 0.722 nan 8.370 nan 0.000 0.473 616 D N -0.013 120.496 120.400 0.181 0.000 2.107 616 D HA -0.087 4.553 4.640 -0.001 0.000 0.204 616 D C 1.645 177.943 176.300 -0.003 0.000 0.978 616 D CA 0.956 55.030 54.000 0.123 0.000 0.852 616 D CB -0.161 40.714 40.800 0.125 0.000 1.008 616 D HN 0.145 nan 8.370 nan 0.000 0.458 617 D N 0.003 120.416 120.400 0.023 0.000 2.116 617 D HA -0.223 4.416 4.640 -0.001 0.000 0.193 617 D C 1.915 178.236 176.300 0.036 0.000 0.998 617 D CA 1.174 55.185 54.000 0.018 0.000 0.836 617 D CB -0.623 40.195 40.800 0.029 0.000 0.951 617 D HN 0.246 nan 8.370 nan 0.000 0.449 618 H N 0.968 119.984 119.070 -0.090 0.000 2.390 618 H HA -0.083 4.473 4.556 -0.001 0.000 0.298 618 H C 2.128 177.325 175.328 -0.219 0.000 1.106 618 H CA 1.129 57.092 56.048 -0.141 0.000 1.297 618 H CB -0.452 29.212 29.762 -0.164 0.000 1.375 618 H HN 0.183 nan 8.280 nan 0.000 0.509 619 I N -0.535 119.879 120.570 -0.259 0.000 2.333 619 I HA -0.147 4.023 4.170 -0.001 0.000 0.246 619 I C 2.751 178.753 176.117 -0.193 0.000 1.106 619 I CA 0.754 61.847 61.300 -0.344 0.000 1.411 619 I CB -0.479 37.282 38.000 -0.398 0.000 1.082 619 I HN 0.326 nan 8.210 nan 0.000 0.420 620 A N 0.593 123.338 122.820 -0.125 0.000 1.873 620 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 620 A C 2.259 179.834 177.584 -0.015 0.000 1.193 620 A CA 1.956 53.952 52.037 -0.069 0.000 0.629 620 A CB -0.859 18.109 19.000 -0.053 0.000 0.826 620 A HN 0.464 nan 8.150 nan 0.000 0.447 621 Q N -0.748 119.066 119.800 0.024 0.000 2.152 621 Q HA -0.182 4.158 4.340 -0.001 0.000 0.206 621 Q C 2.108 178.215 176.000 0.179 0.000 0.985 621 Q CA 1.685 57.577 55.803 0.149 0.000 0.863 621 Q CB -0.380 28.527 28.738 0.281 0.000 0.904 621 Q HN 0.783 nan 8.270 nan 0.000 0.422 622 I N 0.365 120.896 120.570 -0.065 0.000 2.179 622 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 622 I C 2.142 178.327 176.117 0.115 0.000 1.088 622 I CA 0.752 62.018 61.300 -0.057 0.000 1.357 622 I CB -0.348 37.475 38.000 -0.295 0.000 1.051 622 I HN 0.238 nan 8.210 nan 0.000 0.409 623 I N 0.857 121.475 120.570 0.080 0.000 2.127 623 I HA -0.323 3.847 4.170 -0.001 0.000 0.241 623 I C 2.546 178.818 176.117 0.259 0.000 1.075 623 I CA 1.713 63.113 61.300 0.167 0.000 1.334 623 I CB -1.341 36.746 38.000 0.145 0.000 1.040 623 I HN 0.391 nan 8.210 nan 0.000 0.405 624 E N 0.698 121.004 120.200 0.176 0.000 2.130 624 E HA -0.271 4.079 4.350 -0.001 0.000 0.196 624 E C 2.198 178.973 176.600 0.292 0.000 0.998 624 E CA 1.486 57.994 56.400 0.180 0.000 0.806 624 E CB -0.029 29.742 29.700 0.118 0.000 0.738 624 E HN 0.361 nan 8.360 nan 0.000 0.459 625 L N -0.535 120.846 121.223 0.263 0.000 2.408 625 L HA 0.165 4.505 4.340 -0.001 0.000 0.215 625 L C 1.270 178.243 176.870 0.172 0.000 1.081 625 L CA 0.804 55.764 54.840 0.199 0.000 0.840 625 L CB 0.503 42.668 42.059 0.176 0.000 1.002 625 L HN 0.111 nan 8.230 nan 0.000 0.468 626 L N -0.557 120.789 121.223 0.204 0.000 3.184 626 L HA 0.540 4.880 4.340 -0.001 0.000 0.283 626 L C 0.720 177.674 176.870 0.140 0.000 1.218 626 L CA -0.006 54.928 54.840 0.157 0.000 1.028 626 L CB 0.167 42.334 42.059 0.180 0.000 1.400 626 L HN 0.255 nan 8.230 nan 0.000 0.591 627 G N 0.526 109.444 108.800 0.196 0.000 2.782 627 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.228 627 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.228 627 G C -0.407 174.591 174.900 0.164 0.000 1.372 627 G CA -0.906 44.283 45.100 0.148 0.000 0.862 627 G HN 0.116 nan 8.290 nan 0.000 0.547 628 E N -0.564 119.713 120.200 0.129 0.000 2.437 628 E HA 0.213 4.562 4.350 -0.001 0.000 0.263 628 E C 0.684 177.333 176.600 0.082 0.000 1.030 628 E CA -0.304 56.173 56.400 0.129 0.000 0.934 628 E CB 0.464 30.221 29.700 0.095 0.000 0.943 628 E HN 0.370 nan 8.360 nan 0.000 0.444 629 L N 3.875 125.142 121.223 0.073 0.000 2.416 629 L HA 0.155 4.494 4.340 -0.001 0.000 0.272 629 L C -1.946 174.926 176.870 0.002 0.000 1.161 629 L CA -1.471 53.382 54.840 0.022 0.000 0.845 629 L CB -0.670 41.379 42.059 -0.017 0.000 1.119 629 L HN 0.283 nan 8.230 nan 0.000 0.464 630 P HA 0.107 nan 4.420 nan 0.000 0.268 630 P C 0.663 177.974 177.300 0.017 0.000 1.205 630 P CA -0.181 62.936 63.100 0.029 0.000 0.771 630 P CB 0.510 32.243 31.700 0.056 0.000 0.858 631 S N 2.136 117.840 115.700 0.007 0.000 2.407 631 S HA -0.336 4.134 4.470 -0.001 0.000 0.235 631 S C 1.847 176.437 174.600 -0.015 0.000 1.036 631 S CA 1.324 59.510 58.200 -0.024 0.000 1.013 631 S CB -1.703 61.490 63.200 -0.011 0.000 0.820 631 S HN 0.538 nan 8.310 nan 0.000 0.476 632 Y N 2.626 122.884 120.300 -0.070 0.000 2.069 632 Y HA -0.224 4.325 4.550 -0.001 0.000 0.278 632 Y C 2.081 177.939 175.900 -0.070 0.000 1.175 632 Y CA 1.854 59.912 58.100 -0.069 0.000 1.134 632 Y CB -0.638 37.774 38.460 -0.081 0.000 0.965 632 Y HN 0.243 nan 8.280 nan 0.000 0.498 633 L N -0.568 120.624 121.223 -0.051 0.000 1.970 633 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 633 L C 2.565 179.314 176.870 -0.201 0.000 1.071 633 L CA 1.785 56.540 54.840 -0.141 0.000 0.751 633 L CB -0.888 41.140 42.059 -0.052 0.000 0.889 633 L HN 0.304 nan 8.230 nan 0.000 0.432 634 L N -0.637 120.465 121.223 -0.201 0.000 2.043 634 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 634 L C 2.819 179.574 176.870 -0.191 0.000 1.075 634 L CA 1.434 56.124 54.840 -0.251 0.000 0.752 634 L CB -0.636 41.229 42.059 -0.323 0.000 0.891 634 L HN 0.268 nan 8.230 nan 0.000 0.432 635 R N 0.748 121.136 120.500 -0.187 0.000 2.070 635 R HA -0.142 4.198 4.340 -0.001 0.000 0.233 635 R C 1.480 177.670 176.300 -0.184 0.000 1.137 635 R CA 2.076 58.077 56.100 -0.165 0.000 0.945 635 R CB -0.081 30.131 30.300 -0.146 0.000 0.845 635 R HN 0.361 nan 8.270 nan 0.000 0.430 636 N N -0.292 118.234 118.700 -0.289 0.000 2.322 636 N HA 0.112 4.851 4.740 -0.001 0.000 0.194 636 N C -0.153 175.271 175.510 -0.144 0.000 1.126 636 N CA 0.411 53.311 53.050 -0.251 0.000 0.845 636 N CB 1.104 39.345 38.487 -0.410 0.000 0.976 636 N HN 0.238 nan 8.380 nan 0.000 0.475 637 G N 0.082 108.819 108.800 -0.105 0.000 2.539 637 G HA2 0.121 4.081 3.960 -0.001 0.000 0.258 637 G HA3 0.121 4.081 3.960 -0.001 0.000 0.258 637 G C 0.486 175.414 174.900 0.047 0.000 1.202 637 G CA -0.414 44.695 45.100 0.015 0.000 0.851 637 G HN 0.170 nan 8.290 nan 0.000 0.556 638 K N -0.007 120.483 120.400 0.149 0.000 2.354 638 K HA 0.134 4.453 4.320 -0.001 0.000 0.194 638 K C -0.049 176.378 176.600 -0.288 0.000 1.038 638 K CA 0.416 56.652 56.287 -0.086 0.000 1.052 638 K CB 0.568 32.963 32.500 -0.176 0.000 0.861 638 K HN 0.595 nan 8.250 nan 0.000 0.535 639 Y N -0.703 119.663 120.300 0.111 0.000 2.626 639 Y HA 0.165 4.714 4.550 -0.001 0.000 0.248 639 Y C 1.653 177.716 175.900 0.271 0.000 1.147 639 Y CA -0.474 57.714 58.100 0.145 0.000 1.219 639 Y CB 0.010 38.607 38.460 0.229 0.000 1.279 639 Y HN -0.126 nan 8.280 nan 0.000 0.541 640 T N 0.302 115.067 114.554 0.352 0.000 2.635 640 T HA -0.288 4.062 4.350 -0.001 0.000 0.267 640 T C 2.035 176.952 174.700 0.362 0.000 1.040 640 T CA 2.121 64.407 62.100 0.310 0.000 1.156 640 T CB -0.095 68.781 68.868 0.014 0.000 0.863 640 T HN 0.137 nan 8.240 nan 0.000 0.430 641 R N 1.112 121.715 120.500 0.172 0.000 2.249 641 R HA -0.057 4.283 4.340 -0.001 0.000 0.230 641 R C 2.114 178.474 176.300 0.100 0.000 1.121 641 R CA 1.497 57.671 56.100 0.122 0.000 0.997 641 R CB -1.011 29.308 30.300 0.032 0.000 0.867 641 R HN 0.384 nan 8.270 nan 0.000 0.465 642 T N -0.572 114.012 114.554 0.050 0.000 2.851 642 T HA 0.014 4.363 4.350 -0.001 0.000 0.262 642 T C 0.952 175.491 174.700 -0.269 0.000 1.043 642 T CA 1.351 63.331 62.100 -0.199 0.000 1.140 642 T CB -0.166 68.427 68.868 -0.457 0.000 0.872 642 T HN 0.199 nan 8.240 nan 0.000 0.446 643 F N -0.236 119.797 119.950 0.137 0.000 2.698 643 F HA 0.415 4.942 4.527 -0.001 0.000 0.295 643 F C 0.347 175.990 175.800 -0.262 0.000 1.124 643 F CA -0.661 57.296 58.000 -0.072 0.000 1.426 643 F CB -0.182 38.727 39.000 -0.151 0.000 1.120 643 F HN 0.028 nan 8.300 nan 0.000 0.583 644 F N 0.912 120.973 119.950 0.185 0.000 2.523 644 F HA 0.355 4.881 4.527 -0.001 0.000 0.329 644 F C 0.664 176.497 175.800 0.055 0.000 1.061 644 F CA -1.545 56.520 58.000 0.107 0.000 0.967 644 F CB 0.814 39.874 39.000 0.100 0.000 1.218 644 F HN -0.136 nan 8.300 nan 0.000 0.480 645 N N -0.787 118.042 118.700 0.215 0.000 2.636 645 N HA 0.605 5.344 4.740 -0.001 0.000 0.268 645 N C -0.795 174.785 175.510 0.116 0.000 1.372 645 N CA -0.458 52.664 53.050 0.121 0.000 0.852 645 N CB 0.499 39.026 38.487 0.068 0.000 1.335 645 N HN 0.511 nan 8.380 nan 0.000 0.386 650 L N 2.586 123.678 121.223 -0.218 0.000 2.369 650 L HA 0.424 4.763 4.340 -0.001 0.000 0.279 650 L C 1.314 178.100 176.870 -0.141 0.000 1.108 650 L CA -0.506 54.141 54.840 -0.322 0.000 0.852 650 L CB 0.870 42.746 42.059 -0.305 0.000 1.169 650 L HN 0.862 nan 8.230 nan 0.000 0.452 651 R N 2.387 122.822 120.500 -0.109 0.000 2.845 651 R HA 0.000 4.340 4.340 -0.001 0.000 0.220 651 R C 0.839 177.112 176.300 -0.045 0.000 1.528 651 R CA 0.728 56.797 56.100 -0.052 0.000 1.374 651 R CB -0.670 29.609 30.300 -0.035 0.000 1.104 651 R HN 0.885 nan 8.270 nan 0.000 0.510 652 N N 0.554 119.223 118.700 -0.052 0.000 2.370 652 N HA 0.077 4.816 4.740 -0.001 0.000 0.313 652 N C -0.139 175.348 175.510 -0.040 0.000 0.694 652 N CA -0.390 52.638 53.050 -0.036 0.000 0.849 652 N CB 0.311 38.785 38.487 -0.022 0.000 2.143 652 N HN -0.019 nan 8.380 nan 0.000 1.284 653 I N 1.597 122.134 120.570 -0.056 0.000 2.312 653 I HA 0.505 4.674 4.170 -0.001 0.000 0.290 653 I C 1.352 177.432 176.117 -0.063 0.000 1.008 653 I CA -0.172 61.094 61.300 -0.056 0.000 1.226 653 I CB 1.678 39.641 38.000 -0.062 0.000 1.371 653 I HN 0.384 nan 8.210 nan 0.000 0.468 654 S N 4.883 120.553 115.700 -0.049 0.000 2.398 654 S HA 0.112 4.581 4.470 -0.001 0.000 0.220 654 S C 1.089 175.658 174.600 -0.052 0.000 1.046 654 S CA 0.358 58.533 58.200 -0.042 0.000 0.953 654 S CB 0.108 63.291 63.200 -0.028 0.000 0.856 654 S HN 0.598 nan 8.310 nan 0.000 0.506 655 K N 1.071 121.436 120.400 -0.058 0.000 2.414 655 K HA 0.231 4.550 4.320 -0.001 0.000 0.272 655 K C -1.288 175.239 176.600 -0.122 0.000 0.993 655 K CA 0.304 56.544 56.287 -0.078 0.000 0.964 655 K CB 0.217 32.675 32.500 -0.070 0.000 0.925 655 K HN 0.337 nan 8.250 nan 0.000 0.487 656 L N 4.741 125.849 121.223 -0.192 0.000 2.620 656 L HA 0.242 4.582 4.340 -0.001 0.000 0.261 656 L C -1.079 175.459 176.870 -0.553 0.000 0.978 656 L CA -0.467 54.167 54.840 -0.342 0.000 0.897 656 L CB 1.701 43.533 42.059 -0.378 0.000 1.207 656 L HN 0.619 nan 8.230 nan 0.000 0.425 657 K N 3.893 124.059 120.400 -0.389 0.000 2.292 657 K HA 0.432 4.752 4.320 -0.001 0.000 0.270 657 K C -0.741 175.716 176.600 -0.238 0.000 1.062 657 K CA -0.534 55.566 56.287 -0.312 0.000 0.916 657 K CB 0.857 33.260 32.500 -0.163 0.000 1.166 657 K HN 0.184 nan 8.250 nan 0.000 0.458 658 F N 2.219 122.229 119.950 0.100 0.000 2.578 658 F HA 0.027 4.553 4.527 -0.001 0.000 0.381 658 F C 0.316 176.270 175.800 0.257 0.000 1.069 658 F CA -0.166 57.925 58.000 0.152 0.000 1.231 658 F CB 0.257 39.324 39.000 0.112 0.000 1.086 658 F HN 0.520 nan 8.300 nan 0.000 0.564 659 W N 7.475 128.887 121.300 0.186 0.000 2.740 659 W HA 0.437 5.096 4.660 -0.001 0.000 0.316 659 W C -2.962 173.618 176.519 0.101 0.000 1.020 659 W CA -3.372 54.043 57.345 0.117 0.000 1.278 659 W CB 0.934 30.436 29.460 0.070 0.000 1.224 659 W HN 0.231 nan 8.180 nan 0.000 0.393 660 P HA -0.047 nan 4.420 nan 0.000 0.268 660 P C 1.045 178.196 177.300 -0.248 0.000 1.208 660 P CA -0.139 62.932 63.100 -0.048 0.000 0.777 660 P CB 0.878 32.584 31.700 0.010 0.000 0.875 661 L N 2.804 123.910 121.223 -0.196 0.000 2.042 661 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 661 L C 2.072 178.836 176.870 -0.177 0.000 1.076 661 L CA 1.951 56.657 54.840 -0.223 0.000 0.749 661 L CB -1.129 40.823 42.059 -0.177 0.000 0.893 661 L HN 0.478 nan 8.230 nan 0.000 0.432 662 E N -0.869 119.256 120.200 -0.124 0.000 2.085 662 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 662 E C 1.664 178.226 176.600 -0.063 0.000 0.994 662 E CA 1.571 57.925 56.400 -0.077 0.000 0.801 662 E CB -0.043 29.631 29.700 -0.043 0.000 0.743 662 E HN 0.590 nan 8.360 nan 0.000 0.453 663 D N -0.061 120.275 120.400 -0.108 0.000 2.117 663 D HA -0.128 4.512 4.640 -0.001 0.000 0.198 663 D C 2.101 178.289 176.300 -0.186 0.000 0.982 663 D CA 0.903 54.869 54.000 -0.057 0.000 0.828 663 D CB -0.150 40.678 40.800 0.046 0.000 0.967 663 D HN 0.124 nan 8.370 nan 0.000 0.464 664 V N 1.339 120.905 119.914 -0.580 0.000 2.332 664 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 664 V C 2.645 178.743 176.094 0.008 0.000 1.055 664 V CA 1.171 63.093 62.300 -0.630 0.000 1.038 664 V CB -0.460 30.987 31.823 -0.626 0.000 0.651 664 V HN 0.196 nan 8.190 nan 0.000 0.450 665 L N 0.339 121.622 121.223 0.102 0.000 2.072 665 L HA -0.124 4.216 4.340 -0.001 0.000 0.205 665 L C 2.787 179.870 176.870 0.356 0.000 1.079 665 L CA 2.040 57.071 54.840 0.319 0.000 0.752 665 L CB -0.916 41.203 42.059 0.101 0.000 0.906 665 L HN 0.593 nan 8.230 nan 0.000 0.436 666 T N -3.673 111.001 114.554 0.199 0.000 2.894 666 T HA -0.071 4.279 4.350 -0.001 0.000 0.258 666 T C 1.609 176.397 174.700 0.146 0.000 1.043 666 T CA 0.651 62.860 62.100 0.182 0.000 1.141 666 T CB -0.100 68.844 68.868 0.128 0.000 0.873 666 T HN 0.263 nan 8.240 nan 0.000 0.449 667 E N 1.232 121.523 120.200 0.152 0.000 2.008 667 E HA -0.003 4.346 4.350 -0.001 0.000 0.191 667 E C 2.319 178.984 176.600 0.108 0.000 0.986 667 E CA 0.966 57.465 56.400 0.166 0.000 0.807 667 E CB -0.059 29.822 29.700 0.303 0.000 0.766 667 E HN 0.492 nan 8.360 nan 0.000 0.450 668 K N -0.022 120.423 120.400 0.074 0.000 2.062 668 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 668 K C 1.332 177.700 176.600 -0.387 0.000 1.051 668 K CA 1.146 57.327 56.287 -0.176 0.000 0.941 668 K CB 0.059 32.355 32.500 -0.340 0.000 0.719 668 K HN 0.151 nan 8.250 nan 0.000 0.440 669 Y N 0.842 121.183 120.300 0.068 0.000 2.457 669 Y HA 0.173 4.723 4.550 -0.001 0.000 0.263 669 Y C -0.038 175.757 175.900 -0.174 0.000 1.164 669 Y CA -0.383 57.689 58.100 -0.045 0.000 1.274 669 Y CB 0.785 39.241 38.460 -0.007 0.000 1.097 669 Y HN -0.057 nan 8.280 nan 0.000 0.523 670 K N -1.021 119.397 120.400 0.030 0.000 3.160 670 K HA -0.239 4.080 4.320 -0.001 0.000 0.280 670 K C -0.577 176.004 176.600 -0.033 0.000 1.154 670 K CA 0.530 56.810 56.287 -0.012 0.000 0.822 670 K CB -2.748 29.718 32.500 -0.058 0.000 1.239 670 K HN 0.360 nan 8.250 nan 0.000 0.489 671 F N 1.595 121.589 119.950 0.073 0.000 2.450 671 F HA 0.054 4.581 4.527 -0.000 0.000 0.339 671 F C 1.776 177.599 175.800 0.038 0.000 1.146 671 F CA 0.294 58.322 58.000 0.046 0.000 1.267 671 F CB 0.584 39.600 39.000 0.027 0.000 1.178 671 F HN 0.113 nan 8.300 nan 0.000 0.585 672 S N 2.322 118.180 115.700 0.264 0.000 2.593 672 S HA 0.119 4.589 4.470 -0.001 0.000 0.269 672 S C 1.155 175.833 174.600 0.130 0.000 1.334 672 S CA -0.755 57.536 58.200 0.152 0.000 1.015 672 S CB 1.222 64.493 63.200 0.119 0.000 0.912 672 S HN 0.817 nan 8.310 nan 0.000 0.541 673 K N 0.881 121.335 120.400 0.089 0.000 2.059 673 K HA -0.227 4.093 4.320 -0.001 0.000 0.212 673 K C 1.394 178.023 176.600 0.049 0.000 1.050 673 K CA 2.241 58.568 56.287 0.065 0.000 0.927 673 K CB -0.393 32.138 32.500 0.053 0.000 0.714 673 K HN 0.729 nan 8.250 nan 0.000 0.447 674 D N 0.148 120.580 120.400 0.053 0.000 2.078 674 D HA -0.175 4.465 4.640 -0.001 0.000 0.193 674 D C 1.925 178.245 176.300 0.033 0.000 0.990 674 D CA 1.233 55.259 54.000 0.043 0.000 0.827 674 D CB -0.117 40.713 40.800 0.050 0.000 0.975 674 D HN 0.256 nan 8.370 nan 0.000 0.451 675 E N 1.074 121.308 120.200 0.057 0.000 2.085 675 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 675 E C 1.836 178.349 176.600 -0.145 0.000 0.994 675 E CA 1.518 57.933 56.400 0.024 0.000 0.801 675 E CB -0.312 29.481 29.700 0.155 0.000 0.743 675 E HN 0.198 nan 8.360 nan 0.000 0.453 676 A N 0.538 123.303 122.820 -0.092 0.000 1.898 676 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 676 A C 2.088 179.580 177.584 -0.153 0.000 1.181 676 A CA 1.728 53.661 52.037 -0.174 0.000 0.620 676 A CB -0.397 18.589 19.000 -0.024 0.000 0.819 676 A HN 0.198 nan 8.150 nan 0.000 0.442 677 K N -0.616 119.742 120.400 -0.069 0.000 2.057 677 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 677 K C 2.141 178.714 176.600 -0.045 0.000 1.049 677 K CA 1.514 57.775 56.287 -0.043 0.000 0.931 677 K CB -0.125 32.374 32.500 -0.002 0.000 0.714 677 K HN 0.695 nan 8.250 nan 0.000 0.440 678 E N 1.106 121.278 120.200 -0.047 0.000 2.051 678 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 678 E C 1.962 178.452 176.600 -0.183 0.000 0.991 678 E CA 1.090 57.488 56.400 -0.003 0.000 0.799 678 E CB -0.008 29.730 29.700 0.063 0.000 0.748 678 E HN 0.222 nan 8.360 nan 0.000 0.449 679 I N 0.455 120.738 120.570 -0.478 0.000 2.286 679 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 679 I C 2.671 178.553 176.117 -0.392 0.000 1.115 679 I CA 0.972 61.810 61.300 -0.769 0.000 1.392 679 I CB -0.279 37.163 38.000 -0.931 0.000 1.065 679 I HN 0.146 nan 8.210 nan 0.000 0.418 680 S N 0.433 115.980 115.700 -0.255 0.000 2.368 680 S HA -0.191 4.279 4.470 -0.001 0.000 0.224 680 S C 1.634 176.188 174.600 -0.077 0.000 1.029 680 S CA 1.455 59.561 58.200 -0.157 0.000 0.988 680 S CB -0.250 62.881 63.200 -0.116 0.000 0.838 680 S HN 0.381 nan 8.310 nan 0.000 0.462 681 D N 0.073 120.478 120.400 0.009 0.000 2.310 681 D HA -0.034 4.606 4.640 -0.001 0.000 0.212 681 D C 1.312 177.730 176.300 0.196 0.000 0.965 681 D CA 0.552 54.653 54.000 0.167 0.000 0.879 681 D CB -0.185 40.814 40.800 0.331 0.000 0.921 681 D HN 0.491 nan 8.370 nan 0.000 0.510 682 F N 0.952 120.716 119.950 -0.308 0.000 2.188 682 F HA 0.077 4.603 4.527 -0.001 0.000 0.289 682 F C 1.983 177.603 175.800 -0.299 0.000 1.082 682 F CA 0.714 58.338 58.000 -0.626 0.000 1.282 682 F CB -0.365 38.158 39.000 -0.794 0.000 1.060 682 F HN -0.197 nan 8.300 nan 0.000 0.493 683 L N -0.752 120.230 121.223 -0.401 0.000 2.131 683 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 683 L C 2.463 179.172 176.870 -0.269 0.000 1.087 683 L CA 0.937 55.518 54.840 -0.432 0.000 0.767 683 L CB -1.049 40.821 42.059 -0.316 0.000 0.917 683 L HN 0.047 nan 8.230 nan 0.000 0.441 684 S N 0.475 116.075 115.700 -0.166 0.000 2.359 684 S HA -0.139 4.330 4.470 -0.001 0.000 0.222 684 S C -0.311 174.262 174.600 -0.045 0.000 1.038 684 S CA 1.876 60.018 58.200 -0.096 0.000 1.051 684 S CB -1.204 61.965 63.200 -0.051 0.000 0.944 684 S HN 0.273 nan 8.310 nan 0.000 0.433 685 P HA -0.093 nan 4.420 nan 0.000 0.216 685 P C 1.359 178.694 177.300 0.060 0.000 1.150 685 P CA 1.252 64.394 63.100 0.069 0.000 0.843 685 P CB -0.108 31.690 31.700 0.164 0.000 0.787 686 M N -1.860 117.719 119.600 -0.036 0.000 2.296 686 M HA -0.073 4.406 4.480 -0.001 0.000 0.265 686 M C 1.349 177.655 176.300 0.009 0.000 1.064 686 M CA 1.341 56.630 55.300 -0.019 0.000 1.109 686 M CB -0.499 31.998 32.600 -0.172 0.000 1.396 686 M HN -0.072 nan 8.290 nan 0.000 0.430 687 L N 0.208 121.385 121.223 -0.077 0.000 2.688 687 L HA 0.094 4.433 4.340 -0.001 0.000 0.234 687 L C 0.597 177.595 176.870 0.214 0.000 1.192 687 L CA -0.485 54.286 54.840 -0.114 0.000 0.984 687 L CB -0.400 41.464 42.059 -0.326 0.000 1.232 687 L HN 0.168 nan 8.230 nan 0.000 0.465 688 Q N 1.149 121.079 119.800 0.217 0.000 2.263 688 Q HA -0.020 4.319 4.340 -0.001 0.000 0.289 688 Q C 0.833 176.994 176.000 0.268 0.000 1.061 688 Q CA 0.673 56.599 55.803 0.205 0.000 0.927 688 Q CB 0.874 29.715 28.738 0.172 0.000 1.154 688 Q HN 0.348 nan 8.270 nan 0.000 0.378 689 L N 2.037 123.381 121.223 0.201 0.000 2.093 689 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 689 L C 0.906 177.813 176.870 0.063 0.000 1.085 689 L CA 0.744 55.661 54.840 0.129 0.000 0.755 689 L CB -0.124 41.990 42.059 0.091 0.000 0.904 689 L HN 0.676 nan 8.230 nan 0.000 0.435 690 D N 1.123 121.551 120.400 0.046 0.000 2.393 690 D HA 0.062 4.701 4.640 -0.001 0.000 0.232 690 D C -1.517 174.766 176.300 -0.029 0.000 1.192 690 D CA -2.110 51.869 54.000 -0.036 0.000 0.882 690 D CB 1.317 42.046 40.800 -0.119 0.000 1.038 690 D HN -0.011 nan 8.370 nan 0.000 0.499 691 P HA -0.193 nan 4.420 nan 0.000 0.218 691 P C 0.952 178.330 177.300 0.130 0.000 1.146 691 P CA 0.947 64.082 63.100 0.059 0.000 0.820 691 P CB 0.312 32.057 31.700 0.075 0.000 0.778 692 R N -0.114 120.278 120.500 -0.180 0.000 2.193 692 R HA 0.046 4.386 4.340 -0.001 0.000 0.213 692 R C 2.236 178.575 176.300 0.065 0.000 1.055 692 R CA 0.808 56.779 56.100 -0.216 0.000 0.995 692 R CB -0.163 29.620 30.300 -0.861 0.000 0.893 692 R HN 0.287 nan 8.270 nan 0.000 0.459 693 K N 0.275 120.706 120.400 0.052 0.000 2.354 693 K HA 0.071 4.390 4.320 -0.001 0.000 0.194 693 K C 0.594 177.303 176.600 0.182 0.000 1.045 693 K CA -0.240 56.093 56.287 0.077 0.000 1.026 693 K CB 0.391 32.899 32.500 0.014 0.000 0.866 693 K HN -0.015 nan 8.250 nan 0.000 0.530 694 R N 1.929 122.619 120.500 0.317 0.000 2.537 694 R HA 0.007 4.347 4.340 -0.001 0.000 0.281 694 R C -0.450 176.105 176.300 0.426 0.000 0.988 694 R CA -0.101 56.239 56.100 0.399 0.000 1.077 694 R CB 0.351 30.935 30.300 0.474 0.000 0.932 694 R HN 0.057 nan 8.270 nan 0.000 0.409 695 A N 4.539 127.521 122.820 0.269 0.000 2.407 695 A HA 0.083 4.403 4.320 -0.001 0.000 0.248 695 A C -0.204 177.488 177.584 0.179 0.000 1.082 695 A CA -0.392 51.731 52.037 0.143 0.000 0.785 695 A CB 0.232 19.313 19.000 0.136 0.000 1.020 695 A HN 0.890 nan 8.150 nan 0.000 0.489 696 D N 1.167 121.519 120.400 -0.080 0.000 2.348 696 D HA 0.407 5.046 4.640 -0.001 0.000 0.249 696 D C 1.014 177.388 176.300 0.123 0.000 1.110 696 D CA 0.120 54.096 54.000 -0.040 0.000 0.967 696 D CB 1.482 42.052 40.800 -0.384 0.000 1.139 696 D HN 0.394 nan 8.370 nan 0.000 0.466 697 A N 1.683 124.637 122.820 0.223 0.000 1.883 697 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 697 A C 2.138 179.785 177.584 0.104 0.000 1.186 697 A CA 2.201 54.332 52.037 0.157 0.000 0.624 697 A CB -1.498 17.593 19.000 0.151 0.000 0.822 697 A HN 0.750 nan 8.150 nan 0.000 0.444 698 G N -0.537 108.316 108.800 0.088 0.000 2.529 698 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.219 698 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.219 698 G C 1.588 176.515 174.900 0.045 0.000 1.177 698 G CA 1.472 46.609 45.100 0.062 0.000 0.773 698 G HN 0.794 nan 8.290 nan 0.000 0.573 699 G N 0.753 109.569 108.800 0.026 0.000 2.440 699 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.218 699 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.218 699 G C 1.823 176.744 174.900 0.035 0.000 1.154 699 G CA 0.840 45.948 45.100 0.013 0.000 0.767 699 G HN 0.440 nan 8.290 nan 0.000 0.552 700 L N 0.475 121.744 121.223 0.076 0.000 2.191 700 L HA -0.058 4.282 4.340 -0.001 0.000 0.212 700 L C 2.851 179.852 176.870 0.219 0.000 1.103 700 L CA 0.150 55.082 54.840 0.153 0.000 0.769 700 L CB -0.318 41.818 42.059 0.127 0.000 0.908 700 L HN 0.066 nan 8.230 nan 0.000 0.438 701 V N 0.100 120.096 119.914 0.138 0.000 2.688 701 V HA -0.236 3.883 4.120 -0.001 0.000 0.256 701 V C 1.692 177.831 176.094 0.075 0.000 1.084 701 V CA 1.511 63.876 62.300 0.109 0.000 1.103 701 V CB -0.690 31.171 31.823 0.064 0.000 0.688 701 V HN 0.567 nan 8.190 nan 0.000 0.480 702 N N -1.449 117.285 118.700 0.056 0.000 2.398 702 N HA -0.025 4.714 4.740 -0.001 0.000 0.188 702 N C 0.798 176.299 175.510 -0.016 0.000 1.122 702 N CA 0.110 53.163 53.050 0.004 0.000 0.866 702 N CB -0.287 38.187 38.487 -0.022 0.000 0.970 702 N HN 0.566 nan 8.380 nan 0.000 0.462 703 H N 2.047 121.095 119.070 -0.037 0.000 2.871 703 H HA 0.026 4.582 4.556 -0.001 0.000 0.355 703 H C -1.410 173.881 175.328 -0.062 0.000 1.092 703 H CA -0.705 55.310 56.048 -0.056 0.000 1.420 703 H CB 1.529 31.354 29.762 0.105 0.000 1.400 703 H HN -0.098 nan 8.280 nan 0.000 0.604 704 P HA -0.132 nan 4.420 nan 0.000 0.220 704 P C 1.205 178.521 177.300 0.026 0.000 1.148 704 P CA 0.989 63.982 63.100 -0.179 0.000 0.803 704 P CB -0.119 31.439 31.700 -0.236 0.000 0.782 705 W N -0.101 121.234 121.300 0.059 0.000 2.465 705 W HA -0.012 4.647 4.660 -0.001 0.000 0.268 705 W C 1.201 177.566 176.519 -0.257 0.000 1.242 705 W CA 1.163 58.429 57.345 -0.132 0.000 1.248 705 W CB -0.475 28.791 29.460 -0.323 0.000 1.118 705 W HN -0.150 nan 8.180 nan 0.000 0.587 706 L N 0.847 121.937 121.223 -0.222 0.000 2.667 706 L HA 0.087 4.427 4.340 -0.001 0.000 0.232 706 L C 1.977 178.716 176.870 -0.218 0.000 1.138 706 L CA 0.104 54.757 54.840 -0.313 0.000 0.921 706 L CB -0.430 41.516 42.059 -0.189 0.000 1.180 706 L HN -0.253 nan 8.230 nan 0.000 0.487 707 K N 1.326 121.620 120.400 -0.177 0.000 2.283 707 K HA -0.148 4.172 4.320 -0.001 0.000 0.202 707 K C 1.223 177.733 176.600 -0.149 0.000 1.048 707 K CA 1.358 57.565 56.287 -0.135 0.000 0.948 707 K CB 0.035 32.472 32.500 -0.105 0.000 0.742 707 K HN 0.329 nan 8.250 nan 0.000 0.458 708 D N -1.091 119.187 120.400 -0.202 0.000 2.463 708 D HA 0.022 4.662 4.640 -0.001 0.000 0.224 708 D C -0.638 175.530 176.300 -0.220 0.000 1.174 708 D CA -0.226 53.661 54.000 -0.188 0.000 0.829 708 D CB -0.433 40.257 40.800 -0.183 0.000 0.993 708 D HN -0.151 nan 8.370 nan 0.000 0.497 709 T N 1.769 116.180 114.554 -0.237 0.000 2.867 709 T HA 0.086 4.435 4.350 -0.001 0.000 0.297 709 T C 0.880 175.481 174.700 -0.166 0.000 0.989 709 T CA -0.284 61.675 62.100 -0.234 0.000 1.159 709 T CB 0.576 69.314 68.868 -0.216 0.000 0.928 709 T HN 0.161 nan 8.240 nan 0.000 0.538 710 L N 3.118 124.241 121.223 -0.167 0.000 2.578 710 L HA 0.179 4.518 4.340 -0.001 0.000 0.279 710 L C 1.695 178.513 176.870 -0.086 0.000 1.227 710 L CA 0.442 55.207 54.840 -0.125 0.000 0.900 710 L CB -0.202 41.776 42.059 -0.136 0.000 1.144 710 L HN 1.072 nan 8.230 nan 0.000 0.496 711 G N 3.553 112.313 108.800 -0.067 0.000 2.175 711 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.265 711 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.265 711 G C 0.568 175.445 174.900 -0.038 0.000 0.979 711 G CA 0.785 45.860 45.100 -0.042 0.000 0.663 711 G HN 0.664 nan 8.290 nan 0.000 0.533 712 M N -1.249 118.317 119.600 -0.057 0.000 2.313 712 M HA 0.238 4.718 4.480 -0.001 0.000 0.400 712 M C 1.452 177.714 176.300 -0.063 0.000 0.989 712 M CA 0.217 55.486 55.300 -0.052 0.000 0.977 712 M CB 0.540 33.104 32.600 -0.059 0.000 1.808 712 M HN 0.082 nan 8.290 nan 0.000 0.613 713 E N 1.924 122.080 120.200 -0.074 0.000 2.095 713 E HA -0.239 4.111 4.350 -0.001 0.000 0.212 713 E C 1.213 177.777 176.600 -0.060 0.000 1.044 713 E CA 1.854 58.208 56.400 -0.077 0.000 0.857 713 E CB -0.060 29.595 29.700 -0.074 0.000 0.764 713 E HN 0.323 nan 8.360 nan 0.000 0.462 714 E N -0.305 119.868 120.200 -0.045 0.000 2.489 714 E HA 0.164 4.514 4.350 -0.001 0.000 0.193 714 E C -0.177 176.407 176.600 -0.027 0.000 1.057 714 E CA -0.038 56.341 56.400 -0.035 0.000 0.866 714 E CB 0.115 29.797 29.700 -0.029 0.000 0.916 714 E HN 0.271 nan 8.360 nan 0.000 0.500 715 I N 2.556 123.109 120.570 -0.027 0.000 2.496 715 I HA 0.128 4.298 4.170 -0.001 0.000 0.285 715 I C 0.777 176.886 176.117 -0.013 0.000 1.080 715 I CA 0.093 61.384 61.300 -0.015 0.000 1.404 715 I CB 0.368 38.361 38.000 -0.011 0.000 1.403 715 I HN 0.032 nan 8.210 nan 0.000 0.539 716 R N 4.123 124.622 120.500 -0.003 0.000 2.870 716 R HA 0.770 5.109 4.340 -0.001 0.000 0.262 716 R C -1.949 174.359 176.300 0.014 0.000 1.112 716 R CA -0.899 55.202 56.100 0.002 0.000 0.976 716 R CB 1.607 31.903 30.300 -0.007 0.000 1.261 716 R HN 0.215 nan 8.270 nan 0.000 0.453 717 V N 1.935 121.858 119.914 0.016 0.000 2.357 717 V HA 0.255 4.375 4.120 -0.001 0.000 0.281 717 V C -1.958 174.145 176.094 0.015 0.000 1.015 717 V CA -1.718 60.597 62.300 0.024 0.000 0.827 717 V CB 1.415 33.259 31.823 0.035 0.000 1.018 717 V HN 0.710 nan 8.190 nan 0.000 0.432 718 P HA -0.154 nan 4.420 nan 0.000 0.215 718 P C 0.965 178.270 177.300 0.008 0.000 1.157 718 P CA 1.344 64.449 63.100 0.009 0.000 0.868 718 P CB 0.161 31.867 31.700 0.010 0.000 0.788 719 D N -1.827 118.580 120.400 0.012 0.000 2.363 719 D HA -0.051 4.589 4.640 -0.001 0.000 0.226 719 D C 0.375 176.676 176.300 0.001 0.000 1.020 719 D CA 0.552 54.557 54.000 0.008 0.000 0.892 719 D CB -0.347 40.460 40.800 0.012 0.000 0.900 719 D HN 0.051 nan 8.370 nan 0.000 0.531 720 R N 0.816 121.317 120.500 0.002 0.000 2.534 720 R HA 0.344 4.683 4.340 -0.001 0.000 0.301 720 R C -0.377 175.919 176.300 -0.006 0.000 0.961 720 R CA -0.578 55.517 56.100 -0.007 0.000 0.871 720 R CB 1.412 31.709 30.300 -0.004 0.000 1.170 720 R HN 0.243 nan 8.270 nan 0.000 0.446 721 E N 2.740 122.936 120.200 -0.008 0.000 2.313 721 E HA 0.090 4.440 4.350 -0.001 0.000 0.276 721 E C -0.475 176.127 176.600 0.003 0.000 1.031 721 E CA -0.761 55.641 56.400 0.003 0.000 0.857 721 E CB 0.904 30.612 29.700 0.014 0.000 1.040 721 E HN 0.277 nan 8.360 nan 0.000 0.408 722 L N 5.825 127.038 121.223 -0.017 0.000 2.490 722 L HA -0.058 4.281 4.340 -0.001 0.000 0.274 722 L C -0.378 176.494 176.870 0.003 0.000 1.201 722 L CA 0.947 55.730 54.840 -0.095 0.000 0.869 722 L CB -0.571 41.365 42.059 -0.206 0.000 1.123 722 L HN 0.896 nan 8.230 nan 0.000 0.484 723 Y N 1.073 121.422 120.300 0.082 0.000 4.936 723 Y HA -0.262 4.288 4.550 -0.001 0.000 0.260 723 Y C 1.348 177.263 175.900 0.026 0.000 0.928 723 Y CA 0.367 58.508 58.100 0.067 0.000 1.869 723 Y CB -1.814 36.683 38.460 0.062 0.000 1.344 723 Y HN 0.874 nan 8.280 nan 0.000 0.521 724 G N 0.857 109.731 108.800 0.123 0.000 2.664 724 G HA2 0.314 4.274 3.960 -0.001 0.000 0.242 724 G HA3 0.314 4.274 3.960 -0.001 0.000 0.242 724 G C 0.106 174.998 174.900 -0.014 0.000 1.225 724 G CA 0.407 45.531 45.100 0.040 0.000 0.849 724 G HN 0.283 nan 8.290 nan 0.000 0.581 725 S N -0.781 114.880 115.700 -0.065 0.000 2.646 725 S HA 0.535 5.005 4.470 -0.001 0.000 0.276 725 S C 1.457 175.818 174.600 -0.399 0.000 1.222 725 S CA 0.095 58.212 58.200 -0.139 0.000 1.014 725 S CB 1.404 64.566 63.200 -0.063 0.000 0.991 725 S HN 0.906 nan 8.310 nan 0.000 0.533 726 G N 1.230 109.493 108.800 -0.894 0.000 2.838 726 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.210 726 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.210 726 G C 1.503 175.705 174.900 -1.164 0.000 1.153 726 G CA 0.547 44.605 45.100 -1.736 0.000 0.778 726 G HN 0.992 nan 8.290 nan 0.000 0.539 727 S N 2.460 117.842 115.700 -0.529 0.000 2.421 727 S HA -0.297 4.172 4.470 -0.001 0.000 0.239 727 S C 1.821 176.471 174.600 0.083 0.000 1.054 727 S CA 1.946 60.253 58.200 0.179 0.000 1.035 727 S CB -0.524 62.869 63.200 0.322 0.000 0.840 727 S HN 0.598 nan 8.310 nan 0.000 0.475 728 D N 1.142 121.510 120.400 -0.054 0.000 2.371 728 D HA 0.003 4.642 4.640 -0.001 0.000 0.221 728 D C 0.601 176.877 176.300 -0.039 0.000 0.986 728 D CA 0.220 54.201 54.000 -0.032 0.000 0.899 728 D CB -0.438 40.331 40.800 -0.051 0.000 0.902 728 D HN 0.486 nan 8.370 nan 0.000 0.530 729 I N 1.788 122.326 120.570 -0.053 0.000 2.371 729 I HA 0.140 4.310 4.170 -0.001 0.000 0.290 729 I C -2.150 173.995 176.117 0.047 0.000 1.028 729 I CA -2.194 59.105 61.300 -0.003 0.000 1.345 729 I CB 1.093 39.115 38.000 0.038 0.000 1.407 729 I HN -0.366 nan 8.210 nan 0.000 0.501 730 P HA -0.016 nan 4.420 nan 0.000 0.260 730 P C 0.599 177.923 177.300 0.041 0.000 1.172 730 P CA 0.618 63.686 63.100 -0.053 0.000 0.760 730 P CB 0.359 31.924 31.700 -0.225 0.000 0.773 731 G N 2.861 111.692 108.800 0.051 0.000 2.221 731 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.265 731 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.265 731 G C 0.834 175.753 174.900 0.032 0.000 1.041 731 G CA 0.083 45.217 45.100 0.057 0.000 0.807 731 G HN 0.634 nan 8.290 nan 0.000 0.502 732 W N -0.101 121.090 121.300 -0.182 0.000 2.381 732 W HA 0.035 4.694 4.660 -0.001 0.000 0.301 732 W C 1.566 178.115 176.519 0.050 0.000 1.205 732 W CA 1.838 59.144 57.345 -0.064 0.000 1.285 732 W CB -0.052 29.427 29.460 0.032 0.000 1.133 732 W HN 0.717 nan 8.180 nan 0.000 0.521 733 F N 0.708 120.659 119.950 0.000 0.000 2.781 733 F HA 0.402 4.929 4.527 -0.001 0.000 0.322 733 F C -0.643 175.165 175.800 0.013 0.000 1.108 733 F CA -0.528 57.433 58.000 -0.065 0.000 1.179 733 F CB -0.712 38.302 39.000 0.022 0.000 1.072 733 F HN -0.108 nan 8.300 nan 0.000 0.545 734 E N -0.405 119.687 120.200 -0.180 0.000 2.396 734 E HA 0.182 4.532 4.350 -0.001 0.000 0.280 734 E C -1.504 174.936 176.600 -0.266 0.000 1.065 734 E CA -1.019 55.295 56.400 -0.144 0.000 0.831 734 E CB 1.240 30.916 29.700 -0.040 0.000 1.272 734 E HN 0.223 nan 8.360 nan 0.000 0.443 735 E N 1.564 121.476 120.200 -0.480 0.000 2.376 735 E HA 0.150 4.500 4.350 -0.001 0.000 0.266 735 E C -0.726 175.646 176.600 -0.379 0.000 1.009 735 E CA -0.438 55.524 56.400 -0.729 0.000 0.902 735 E CB 0.991 29.990 29.700 -1.167 0.000 0.972 735 E HN 0.348 nan 8.360 nan 0.000 0.439 736 V N 6.176 125.925 119.914 -0.276 0.000 2.488 736 V HA 0.188 4.308 4.120 -0.001 0.000 0.277 736 V C 0.613 176.593 176.094 -0.190 0.000 1.046 736 V CA -0.039 62.165 62.300 -0.160 0.000 0.986 736 V CB 0.749 32.572 31.823 0.001 0.000 0.989 736 V HN 0.708 nan 8.190 nan 0.000 0.475 737 R N 0.000 120.417 120.500 -0.138 0.000 2.786 737 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 737 R CA 0.000 56.024 56.100 -0.127 0.000 0.921 737 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 737 R HN 0.000 nan 8.270 nan 0.000 0.535