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 1how_1_A DATA FIRST_RESID 144 DATA SEQUENCE FHPAFKGEPY KDARYILVRK LGWGHFSTVW LAKDMVNNTH VAMKIVRGDK DATA SEQUENCE VYTEAAEDEI KLLQRVNDAD NTKEDSMGAN HILKLLDHFN HKGPNGVHVV DATA SEQUENCE MVFEVLGENL LALIKKYEHR GIPLIYVKQI SKQLLLGLDY MHRRCGIIHT DATA SEQUENCE DIKPENVLME DXXXXXXXXX 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 XXXXXSPENL DATA SEQUENCE IQIKIADLGN ACWYDEHYTN SIQTREYRSP EVLLGAPWGC GADIWSTACL DATA SEQUENCE IFELITGDFL FEPDXXXXXX XDDDHIAQII ELLGELPSYL LRNGKYTRTF DATA SEQUENCE FXXXXXXXXX SKLKFWPLED VLTEKYKFSK DEAKEISDFL SPMLQLDPRK DATA SEQUENCE RADAGGLVNH PWLKDTLGME EIRVPDRELY GSGSDIPGWF EEVR 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 144 F HA 0.000 nan 4.527 nan 0.000 0.279 144 F C 0.000 175.945 175.800 0.242 0.000 0.967 144 F CA 0.000 58.025 58.000 0.041 0.000 1.383 144 F CB 0.000 39.074 39.000 0.123 0.000 1.145 145 H N 6.897 125.889 119.070 -0.130 0.000 2.675 145 H HA 0.294 4.849 4.556 -0.001 0.000 0.258 145 H C -1.744 173.529 175.328 -0.092 0.000 1.271 145 H CA -1.733 54.315 56.048 0.001 0.000 1.462 145 H CB 1.011 30.814 29.762 0.069 0.000 1.467 145 H HN 0.427 nan 8.280 nan 0.000 0.501 146 P HA -0.031 nan 4.420 nan 0.000 0.220 146 P C 0.775 178.195 177.300 0.200 0.000 1.152 146 P CA 0.237 63.388 63.100 0.084 0.000 0.812 146 P CB 0.279 32.138 31.700 0.265 0.000 0.792 147 A N 0.975 123.858 122.820 0.105 0.000 2.587 147 A HA 0.296 4.615 4.320 -0.001 0.000 0.233 147 A C 0.075 177.666 177.584 0.011 0.000 1.049 147 A CA 0.294 52.242 52.037 -0.147 0.000 0.754 147 A CB -1.004 17.724 19.000 -0.454 0.000 0.977 147 A HN 0.363 nan 8.150 nan 0.000 0.509 148 F N -0.398 119.398 119.950 -0.257 0.000 2.654 148 F HA 0.612 5.138 4.527 -0.001 0.000 0.308 148 F C -0.406 175.348 175.800 -0.076 0.000 1.108 148 F CA -1.470 56.512 58.000 -0.030 0.000 0.957 148 F CB 1.327 40.350 39.000 0.039 0.000 1.309 148 F HN 0.607 nan 8.300 nan 0.000 0.446 149 K N 1.551 122.175 120.400 0.372 0.000 2.472 149 K HA 0.401 4.720 4.320 -0.001 0.000 0.280 149 K C 1.036 177.791 176.600 0.257 0.000 1.028 149 K CA 1.565 58.026 56.287 0.289 0.000 1.045 149 K CB -0.116 32.575 32.500 0.318 0.000 0.902 149 K HN 1.363 nan 8.250 nan 0.000 0.478 150 G N 2.842 111.689 108.800 0.079 0.000 2.232 150 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.226 150 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.226 150 G C -0.034 174.849 174.900 -0.029 0.000 0.996 150 G CA 0.197 45.358 45.100 0.102 0.000 0.626 150 G HN 0.721 nan 8.290 nan 0.000 0.509 151 E N 2.859 122.766 120.200 -0.487 0.000 2.415 151 E HA 0.348 4.698 4.350 -0.001 0.000 0.263 151 E C -2.045 174.468 176.600 -0.144 0.000 0.995 151 E CA -1.134 54.850 56.400 -0.693 0.000 0.915 151 E CB 0.883 29.675 29.700 -1.514 0.000 0.951 151 E HN 0.290 nan 8.360 nan 0.000 0.449 152 P HA 0.163 nan 4.420 nan 0.000 0.288 152 P C -1.545 175.825 177.300 0.117 0.000 1.267 152 P CA -0.231 62.918 63.100 0.081 0.000 0.815 152 P CB 0.590 32.305 31.700 0.025 0.000 0.989 153 Y N 0.585 120.899 120.300 0.023 0.000 2.536 153 Y HA 0.342 4.892 4.550 -0.001 0.000 0.347 153 Y C 1.009 176.873 175.900 -0.061 0.000 1.000 153 Y CA -0.993 57.187 58.100 0.134 0.000 1.051 153 Y CB 1.720 40.301 38.460 0.201 0.000 1.259 153 Y HN 0.425 nan 8.280 nan 0.000 0.468 154 K N 2.723 123.046 120.400 -0.130 0.000 3.689 154 K HA -0.280 4.039 4.320 -0.001 0.000 0.276 154 K C -1.049 175.404 176.600 -0.244 0.000 0.932 154 K CA 1.005 56.995 56.287 -0.495 0.000 0.758 154 K CB -1.198 30.633 32.500 -1.116 0.000 1.500 154 K HN 0.901 nan 8.250 nan 0.000 0.448 155 D N -0.758 119.567 120.400 -0.125 0.000 2.699 155 D HA -0.243 4.396 4.640 -0.001 0.000 0.239 155 D C 0.565 176.802 176.300 -0.105 0.000 1.136 155 D CA 1.616 55.556 54.000 -0.101 0.000 0.668 155 D CB -1.453 39.283 40.800 -0.107 0.000 1.060 155 D HN 0.988 nan 8.370 nan 0.000 0.429 156 A N -1.071 121.704 122.820 -0.075 0.000 2.945 156 A HA -0.417 3.902 4.320 -0.001 0.000 0.263 156 A C 1.752 179.259 177.584 -0.129 0.000 1.293 156 A CA 2.418 54.416 52.037 -0.066 0.000 0.944 156 A CB -1.852 17.116 19.000 -0.054 0.000 1.093 156 A HN 0.576 nan 8.150 nan 0.000 0.786 157 R N -1.236 119.125 120.500 -0.231 0.000 2.066 157 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 157 R C 0.230 176.225 176.300 -0.509 0.000 1.131 157 R CA 1.670 57.504 56.100 -0.443 0.000 0.955 157 R CB -0.033 29.848 30.300 -0.698 0.000 0.851 157 R HN 0.634 nan 8.270 nan 0.000 0.432 158 Y N 0.744 120.999 120.300 -0.076 0.000 2.341 158 Y HA 0.392 4.941 4.550 -0.001 0.000 0.337 158 Y C -0.178 175.704 175.900 -0.030 0.000 1.014 158 Y CA -1.198 56.870 58.100 -0.053 0.000 1.111 158 Y CB 1.562 39.999 38.460 -0.039 0.000 1.194 158 Y HN -0.060 nan 8.280 nan 0.000 0.462 159 I N 5.115 125.725 120.570 0.066 0.000 2.354 159 I HA 0.220 4.389 4.170 -0.001 0.000 0.286 159 I C -0.151 175.945 176.117 -0.035 0.000 1.007 159 I CA -0.861 60.447 61.300 0.012 0.000 1.167 159 I CB 0.954 38.951 38.000 -0.006 0.000 1.320 159 I HN 0.577 nan 8.210 nan 0.000 0.458 160 L N 5.797 126.951 121.223 -0.116 0.000 2.514 160 L HA 0.054 4.393 4.340 -0.001 0.000 0.280 160 L C 1.158 178.060 176.870 0.053 0.000 1.223 160 L CA 0.184 54.943 54.840 -0.135 0.000 0.864 160 L CB 0.639 42.401 42.059 -0.494 0.000 1.118 160 L HN 0.439 nan 8.230 nan 0.000 0.494 161 V N 2.046 122.080 119.914 0.200 0.000 2.870 161 V HA 0.190 4.310 4.120 -0.001 0.000 0.232 161 V C 0.162 176.439 176.094 0.305 0.000 1.161 161 V CA 0.515 62.938 62.300 0.206 0.000 1.204 161 V CB 0.527 32.441 31.823 0.152 0.000 1.003 161 V HN 1.012 nan 8.190 nan 0.000 0.499 162 R N -0.217 120.462 120.500 0.298 0.000 2.690 162 R HA 0.467 4.807 4.340 -0.001 0.000 0.269 162 R C -1.035 175.002 176.300 -0.438 0.000 1.037 162 R CA -0.789 55.316 56.100 0.010 0.000 0.877 162 R CB 1.397 31.680 30.300 -0.027 0.000 1.255 162 R HN -0.039 nan 8.270 nan 0.000 0.467 163 K N 1.300 121.061 120.400 -1.064 0.000 2.401 163 K HA 0.173 4.493 4.320 -0.001 0.000 0.278 163 K C 0.048 176.319 176.600 -0.549 0.000 1.018 163 K CA -0.022 55.524 56.287 -1.234 0.000 0.981 163 K CB 0.613 32.434 32.500 -1.132 0.000 0.933 163 K HN 0.608 nan 8.250 nan 0.000 0.477 164 L N 1.577 122.545 121.223 -0.423 0.000 2.609 164 L HA 0.302 4.642 4.340 -0.001 0.000 0.230 164 L C 0.852 177.609 176.870 -0.187 0.000 1.064 164 L CA -0.127 54.579 54.840 -0.223 0.000 0.873 164 L CB 0.934 42.915 42.059 -0.131 0.000 1.139 164 L HN 0.817 nan 8.230 nan 0.000 0.490 165 G N -1.980 106.691 108.800 -0.216 0.000 2.489 165 G HA2 0.427 4.386 3.960 -0.001 0.000 0.291 165 G HA3 0.427 4.386 3.960 -0.001 0.000 0.291 165 G C -2.407 172.400 174.900 -0.155 0.000 1.487 165 G CA 0.079 45.086 45.100 -0.155 0.000 0.795 165 G HN -0.010 nan 8.290 nan 0.000 0.513 166 W N -0.309 120.919 121.300 -0.120 0.000 2.819 166 W HA 0.892 5.551 4.660 -0.001 0.000 0.337 166 W C 0.129 176.592 176.519 -0.093 0.000 1.077 166 W CA -0.658 56.619 57.345 -0.113 0.000 1.226 166 W CB 1.844 31.240 29.460 -0.107 0.000 1.419 166 W HN 1.608 nan 8.180 nan 0.000 0.502 167 G N -1.732 107.008 108.800 -0.100 0.000 3.175 167 G HA2 0.508 4.467 3.960 -0.001 0.000 0.255 167 G HA3 0.508 4.467 3.960 -0.001 0.000 0.255 167 G C 0.660 175.426 174.900 -0.223 0.000 1.352 167 G CA 0.854 45.879 45.100 -0.125 0.000 1.037 167 G HN 1.953 nan 8.290 nan 0.000 0.556 168 H N -2.008 116.815 119.070 -0.411 0.000 2.436 168 H HA 0.277 4.833 4.556 -0.001 0.000 0.294 168 H C 1.477 176.181 175.328 -1.040 0.000 1.048 168 H CA 1.745 57.300 56.048 -0.821 0.000 1.353 168 H CB -0.232 28.764 29.762 -1.277 0.000 1.414 168 H HN 0.405 nan 8.280 nan 0.000 0.536 169 F N 0.017 119.837 119.950 -0.216 0.000 2.781 169 F HA 0.395 4.921 4.527 -0.001 0.000 0.322 169 F C 0.629 176.321 175.800 -0.181 0.000 1.108 169 F CA 0.294 58.068 58.000 -0.377 0.000 1.179 169 F CB 0.793 39.382 39.000 -0.686 0.000 1.072 169 F HN 0.495 nan 8.300 nan 0.000 0.545 170 S N -0.571 115.135 115.700 0.010 0.000 2.615 170 S HA 0.770 5.239 4.470 -0.001 0.000 0.269 170 S C -0.692 173.901 174.600 -0.011 0.000 1.161 170 S CA -0.470 57.752 58.200 0.036 0.000 0.817 170 S CB 2.076 65.318 63.200 0.071 0.000 1.131 170 S HN 0.085 nan 8.310 nan 0.000 0.467 171 T N -1.456 113.105 114.554 0.012 0.000 2.900 171 T HA 0.746 5.096 4.350 -0.001 0.000 0.295 171 T C -1.023 173.712 174.700 0.059 0.000 1.044 171 T CA -0.761 61.335 62.100 -0.007 0.000 0.995 171 T CB 1.331 70.202 68.868 0.006 0.000 1.072 171 T HN 0.830 nan 8.240 nan 0.000 0.473 172 V N 2.312 122.217 119.914 -0.015 0.000 2.417 172 V HA 0.575 4.694 4.120 -0.001 0.000 0.291 172 V C -1.077 174.997 176.094 -0.035 0.000 1.024 172 V CA -0.730 61.584 62.300 0.022 0.000 0.861 172 V CB 1.082 32.894 31.823 -0.019 0.000 0.985 172 V HN 0.926 nan 8.190 nan 0.000 0.436 173 W N 3.959 125.191 121.300 -0.113 0.000 2.706 173 W HA 0.697 5.357 4.660 -0.001 0.000 0.346 173 W C -0.499 175.965 176.519 -0.092 0.000 1.071 173 W CA -0.755 56.517 57.345 -0.121 0.000 1.206 173 W CB 1.812 31.151 29.460 -0.201 0.000 1.413 173 W HN 0.393 nan 8.180 nan 0.000 0.542 174 L N 3.198 124.528 121.223 0.177 0.000 2.292 174 L HA 0.814 5.154 4.340 -0.001 0.000 0.284 174 L C -0.259 176.698 176.870 0.144 0.000 1.065 174 L CA -0.123 54.798 54.840 0.136 0.000 0.806 174 L CB 0.259 42.390 42.059 0.121 0.000 1.175 174 L HN 0.465 nan 8.230 nan 0.000 0.431 175 A N 4.881 127.737 122.820 0.059 0.000 2.569 175 A HA 0.663 4.982 4.320 -0.001 0.000 0.290 175 A C -1.326 176.189 177.584 -0.115 0.000 1.136 175 A CA -0.853 51.176 52.037 -0.014 0.000 0.710 175 A CB 1.227 20.206 19.000 -0.036 0.000 1.303 175 A HN 0.668 nan 8.150 nan 0.000 0.413 176 K N 0.833 121.140 120.400 -0.154 0.000 2.206 176 K HA 0.299 4.618 4.320 -0.001 0.000 0.264 176 K C -1.296 175.293 176.600 -0.018 0.000 0.967 176 K CA -0.477 55.664 56.287 -0.243 0.000 0.844 176 K CB 1.035 33.348 32.500 -0.312 0.000 1.099 176 K HN 0.646 nan 8.250 nan 0.000 0.441 177 D N 6.052 126.470 120.400 0.030 0.000 2.453 177 D HA 0.027 4.667 4.640 -0.001 0.000 0.223 177 D C 1.190 177.427 176.300 -0.105 0.000 1.183 177 D CA -0.213 53.783 54.000 -0.007 0.000 0.933 177 D CB 0.619 41.481 40.800 0.104 0.000 1.038 177 D HN 0.553 nan 8.370 nan 0.000 0.513 178 M N 2.572 122.075 119.600 -0.161 0.000 2.195 178 M HA -0.164 4.315 4.480 -0.001 0.000 0.260 178 M C 1.942 178.175 176.300 -0.113 0.000 1.066 178 M CA 0.847 56.075 55.300 -0.120 0.000 1.089 178 M CB -0.789 31.735 32.600 -0.126 0.000 1.377 178 M HN 0.256 nan 8.290 nan 0.000 0.411 179 V N 1.072 120.888 119.914 -0.163 0.000 2.270 179 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 179 V C 1.966 178.020 176.094 -0.066 0.000 1.043 179 V CA 1.713 63.940 62.300 -0.121 0.000 1.014 179 V CB -0.641 31.090 31.823 -0.154 0.000 0.645 179 V HN 0.462 nan 8.190 nan 0.000 0.447 180 N N 0.040 118.710 118.700 -0.050 0.000 2.412 180 N HA -0.011 4.728 4.740 -0.001 0.000 0.184 180 N C 0.676 176.192 175.510 0.010 0.000 1.101 180 N CA 0.479 53.525 53.050 -0.007 0.000 0.881 180 N CB -0.433 38.066 38.487 0.020 0.000 0.969 180 N HN 0.582 nan 8.380 nan 0.000 0.459 181 N N 0.781 119.481 118.700 0.000 0.000 2.708 181 N HA -0.169 4.570 4.740 -0.001 0.000 0.255 181 N C -1.113 174.439 175.510 0.070 0.000 1.046 181 N CA 1.047 54.111 53.050 0.023 0.000 0.715 181 N CB -1.174 37.326 38.487 0.022 0.000 0.895 181 N HN 0.403 nan 8.380 nan 0.000 0.545 182 T N -2.857 111.749 114.554 0.087 0.000 2.812 182 T HA 0.581 4.930 4.350 -0.001 0.000 0.294 182 T C -0.571 174.244 174.700 0.191 0.000 1.159 182 T CA -0.823 61.374 62.100 0.162 0.000 1.008 182 T CB 1.388 70.329 68.868 0.122 0.000 1.289 182 T HN 0.194 nan 8.240 nan 0.000 0.514 183 H N -0.708 118.402 119.070 0.066 0.000 2.479 183 H HA 0.771 5.326 4.556 -0.001 0.000 0.335 183 H C 0.183 175.562 175.328 0.086 0.000 1.142 183 H CA -0.215 55.879 56.048 0.076 0.000 1.234 183 H CB 1.632 31.428 29.762 0.057 0.000 1.503 183 H HN 0.792 nan 8.280 nan 0.000 0.510 184 V N -0.854 119.153 119.914 0.156 0.000 3.159 184 V HA 0.927 5.047 4.120 -0.001 0.000 0.308 184 V C -0.737 175.413 176.094 0.093 0.000 1.190 184 V CA -1.231 61.141 62.300 0.119 0.000 1.037 184 V CB 1.825 33.697 31.823 0.082 0.000 1.060 184 V HN 0.918 nan 8.190 nan 0.000 0.437 185 A N 3.656 126.542 122.820 0.109 0.000 2.288 185 A HA 0.915 5.235 4.320 -0.001 0.000 0.320 185 A C -0.392 177.266 177.584 0.123 0.000 1.217 185 A CA -0.691 51.420 52.037 0.123 0.000 0.840 185 A CB 0.885 19.974 19.000 0.148 0.000 1.179 185 A HN 0.945 nan 8.150 nan 0.000 0.504 186 M N 2.497 122.133 119.600 0.060 0.000 2.321 186 M HA 0.363 4.842 4.480 -0.001 0.000 0.315 186 M C -0.325 176.004 176.300 0.048 0.000 1.052 186 M CA -0.395 54.894 55.300 -0.018 0.000 0.936 186 M CB 2.203 34.684 32.600 -0.198 0.000 1.639 186 M HN 0.731 nan 8.290 nan 0.000 0.433 187 K N 4.391 124.844 120.400 0.089 0.000 2.262 187 K HA 0.550 4.869 4.320 -0.001 0.000 0.282 187 K C -1.340 175.263 176.600 0.004 0.000 1.066 187 K CA -0.266 56.084 56.287 0.104 0.000 0.901 187 K CB 0.674 33.311 32.500 0.228 0.000 1.089 187 K HN 0.718 nan 8.250 nan 0.000 0.476 188 I N 5.570 126.146 120.570 0.010 0.000 2.328 188 I HA 0.171 4.340 4.170 -0.001 0.000 0.287 188 I C -0.314 175.839 176.117 0.061 0.000 1.012 188 I CA -1.100 60.193 61.300 -0.013 0.000 1.195 188 I CB 1.581 39.536 38.000 -0.074 0.000 1.350 188 I HN 0.298 nan 8.210 nan 0.000 0.464 189 V N 6.316 126.297 119.914 0.112 0.000 2.785 189 V HA 0.328 4.447 4.120 -0.001 0.000 0.300 189 V C 0.838 177.136 176.094 0.340 0.000 1.062 189 V CA -0.806 61.600 62.300 0.177 0.000 1.029 189 V CB 1.276 33.188 31.823 0.148 0.000 1.024 189 V HN 0.683 nan 8.190 nan 0.000 0.477 190 R N 1.704 122.409 120.500 0.343 0.000 2.623 190 R HA 0.110 4.449 4.340 -0.001 0.000 0.271 190 R C 1.464 178.007 176.300 0.405 0.000 1.043 190 R CA 0.584 56.974 56.100 0.483 0.000 1.083 190 R CB 0.436 31.030 30.300 0.489 0.000 0.974 190 R HN 1.014 nan 8.270 nan 0.000 0.436 191 G N 1.980 110.884 108.800 0.174 0.000 2.586 191 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.215 191 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.215 191 G C 0.333 175.204 174.900 -0.047 0.000 1.128 191 G CA 0.082 45.067 45.100 -0.191 0.000 0.774 191 G HN 0.715 nan 8.290 nan 0.000 0.543 192 D N -0.597 119.840 120.400 0.062 0.000 2.478 192 D HA 0.068 4.707 4.640 -0.001 0.000 0.234 192 D C 1.746 177.970 176.300 -0.127 0.000 1.154 192 D CA 0.140 54.078 54.000 -0.103 0.000 0.874 192 D CB 0.729 41.290 40.800 -0.397 0.000 1.198 192 D HN 0.053 nan 8.370 nan 0.000 0.455 193 K N 2.001 122.304 120.400 -0.162 0.000 2.026 193 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 193 K C 1.483 178.001 176.600 -0.138 0.000 1.048 193 K CA 1.519 57.732 56.287 -0.123 0.000 0.929 193 K CB -0.344 32.089 32.500 -0.112 0.000 0.713 193 K HN 0.390 nan 8.250 nan 0.000 0.439 194 V N 0.457 120.229 119.914 -0.238 0.000 2.427 194 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 194 V C 1.978 177.999 176.094 -0.121 0.000 1.051 194 V CA 1.677 63.847 62.300 -0.216 0.000 1.048 194 V CB -0.698 30.952 31.823 -0.288 0.000 0.666 194 V HN 0.333 nan 8.190 nan 0.000 0.456 195 Y N 0.175 120.421 120.300 -0.090 0.000 2.314 195 Y HA -0.180 4.370 4.550 -0.001 0.000 0.293 195 Y C 2.848 178.706 175.900 -0.071 0.000 1.129 195 Y CA 1.030 59.065 58.100 -0.108 0.000 1.201 195 Y CB -0.419 38.039 38.460 -0.004 0.000 0.999 195 Y HN 0.186 nan 8.280 nan 0.000 0.541 196 T N 0.017 114.623 114.554 0.087 0.000 2.777 196 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 196 T C 1.494 176.199 174.700 0.008 0.000 1.040 196 T CA 1.434 63.560 62.100 0.044 0.000 1.141 196 T CB -0.206 68.670 68.868 0.012 0.000 0.868 196 T HN 0.420 nan 8.240 nan 0.000 0.444 197 E N 1.018 121.205 120.200 -0.022 0.000 2.106 197 E HA -0.048 4.301 4.350 -0.001 0.000 0.192 197 E C 2.557 179.118 176.600 -0.065 0.000 0.984 197 E CA 0.933 57.307 56.400 -0.042 0.000 0.806 197 E CB -0.184 29.479 29.700 -0.063 0.000 0.750 197 E HN 0.466 nan 8.360 nan 0.000 0.458 198 A N 1.688 124.460 122.820 -0.081 0.000 1.877 198 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 198 A C 2.425 179.963 177.584 -0.078 0.000 1.186 198 A CA 1.668 53.625 52.037 -0.132 0.000 0.620 198 A CB -0.649 18.252 19.000 -0.165 0.000 0.822 198 A HN 0.286 nan 8.150 nan 0.000 0.443 199 A N -0.297 122.507 122.820 -0.026 0.000 1.877 199 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 199 A C 1.911 179.494 177.584 -0.003 0.000 1.186 199 A CA 1.734 53.771 52.037 0.001 0.000 0.620 199 A CB -0.488 18.530 19.000 0.031 0.000 0.822 199 A HN 0.466 nan 8.150 nan 0.000 0.443 200 E N 0.364 120.564 120.200 -0.000 0.000 2.153 200 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 200 E C 1.468 178.081 176.600 0.022 0.000 0.988 200 E CA 1.317 57.720 56.400 0.005 0.000 0.811 200 E CB -0.439 29.271 29.700 0.017 0.000 0.746 200 E HN 0.567 nan 8.360 nan 0.000 0.466 201 D N 0.756 121.167 120.400 0.018 0.000 2.097 201 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 201 D C 1.893 178.248 176.300 0.091 0.000 0.989 201 D CA 1.041 55.087 54.000 0.077 0.000 0.827 201 D CB -0.192 40.589 40.800 -0.032 0.000 0.966 201 D HN 0.346 nan 8.370 nan 0.000 0.456 202 E N 0.093 120.309 120.200 0.026 0.000 2.150 202 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 202 E C 2.212 178.822 176.600 0.016 0.000 0.985 202 E CA 0.458 56.867 56.400 0.017 0.000 0.814 202 E CB -0.053 29.657 29.700 0.018 0.000 0.752 202 E HN 0.254 nan 8.360 nan 0.000 0.466 203 I N 0.811 121.375 120.570 -0.009 0.000 2.202 203 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 203 I C 2.375 178.477 176.117 -0.026 0.000 1.091 203 I CA 1.224 62.474 61.300 -0.083 0.000 1.368 203 I CB -0.118 37.751 38.000 -0.218 0.000 1.058 203 I HN 0.053 nan 8.210 nan 0.000 0.410 204 K N 0.541 120.977 120.400 0.061 0.000 2.097 204 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 204 K C 2.080 178.821 176.600 0.235 0.000 1.049 204 K CA 1.165 57.559 56.287 0.178 0.000 0.933 204 K CB -0.138 32.528 32.500 0.276 0.000 0.717 204 K HN 0.268 nan 8.250 nan 0.000 0.442 205 L N 0.750 122.034 121.223 0.102 0.000 2.017 205 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 205 L C 2.276 179.108 176.870 -0.063 0.000 1.073 205 L CA 1.186 55.913 54.840 -0.188 0.000 0.745 205 L CB -0.345 41.528 42.059 -0.311 0.000 0.894 205 L HN 0.169 nan 8.230 nan 0.000 0.432 206 L N -0.973 120.255 121.223 0.010 0.000 2.141 206 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 206 L C 2.634 179.554 176.870 0.084 0.000 1.094 206 L CA 1.087 55.965 54.840 0.063 0.000 0.763 206 L CB -0.377 41.738 42.059 0.093 0.000 0.908 206 L HN 0.340 nan 8.230 nan 0.000 0.437 207 Q N -0.662 119.184 119.800 0.076 0.000 2.167 207 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 207 Q C 2.225 178.307 176.000 0.137 0.000 0.970 207 Q CA 1.014 56.874 55.803 0.095 0.000 0.855 207 Q CB -0.077 28.709 28.738 0.081 0.000 0.911 207 Q HN 0.206 nan 8.270 nan 0.000 0.438 208 R N 0.658 121.259 120.500 0.169 0.000 2.096 208 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 208 R C 1.857 178.252 176.300 0.158 0.000 1.127 208 R CA 1.131 57.350 56.100 0.198 0.000 0.968 208 R CB -0.729 29.747 30.300 0.293 0.000 0.861 208 R HN 0.087 nan 8.270 nan 0.000 0.440 209 V N 1.459 121.461 119.914 0.147 0.000 2.490 209 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 209 V C 1.545 177.799 176.094 0.267 0.000 1.061 209 V CA 2.083 64.522 62.300 0.231 0.000 1.064 209 V CB -0.576 31.372 31.823 0.207 0.000 0.670 209 V HN 0.391 nan 8.190 nan 0.000 0.461 210 N N -0.067 118.742 118.700 0.181 0.000 2.290 210 N HA -0.081 4.658 4.740 -0.001 0.000 0.179 210 N C 1.496 177.095 175.510 0.148 0.000 1.016 210 N CA 1.238 54.378 53.050 0.150 0.000 0.871 210 N CB -0.330 38.226 38.487 0.115 0.000 0.987 210 N HN 0.463 nan 8.380 nan 0.000 0.431 211 D N 1.039 121.527 120.400 0.146 0.000 2.144 211 D HA -0.017 4.622 4.640 -0.001 0.000 0.200 211 D C 1.441 177.827 176.300 0.143 0.000 0.978 211 D CA 0.707 54.784 54.000 0.129 0.000 0.833 211 D CB -0.199 40.672 40.800 0.119 0.000 0.961 211 D HN 0.200 nan 8.370 nan 0.000 0.470 212 A N 0.585 123.513 122.820 0.181 0.000 2.235 212 A HA -0.085 4.235 4.320 -0.001 0.000 0.208 212 A C 0.851 178.621 177.584 0.311 0.000 1.172 212 A CA 0.181 52.336 52.037 0.196 0.000 0.786 212 A CB -0.134 18.926 19.000 0.100 0.000 0.804 212 A HN -0.075 nan 8.150 nan 0.000 0.479 213 D N 0.497 121.065 120.400 0.281 0.000 2.508 213 D HA 0.120 4.759 4.640 -0.001 0.000 0.224 213 D C 0.466 176.831 176.300 0.109 0.000 1.171 213 D CA -0.039 54.069 54.000 0.181 0.000 1.006 213 D CB -0.065 40.778 40.800 0.072 0.000 1.073 213 D HN 0.307 nan 8.370 nan 0.000 0.513 214 N N 0.639 119.410 118.700 0.119 0.000 2.638 214 N HA -0.013 4.726 4.740 -0.001 0.000 0.220 214 N C 0.927 176.472 175.510 0.057 0.000 1.031 214 N CA 0.430 53.527 53.050 0.079 0.000 1.062 214 N CB -0.749 37.787 38.487 0.082 0.000 1.406 214 N HN 0.430 nan 8.380 nan 0.000 0.495 215 T N -0.014 114.579 114.554 0.065 0.000 2.698 215 T HA 0.212 4.561 4.350 -0.001 0.000 0.295 215 T C 1.123 175.841 174.700 0.030 0.000 1.007 215 T CA -0.153 61.975 62.100 0.046 0.000 0.980 215 T CB 1.148 70.047 68.868 0.052 0.000 1.036 215 T HN -0.005 nan 8.240 nan 0.000 0.526 216 K N -0.123 120.289 120.400 0.020 0.000 2.217 216 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 216 K C 2.368 178.971 176.600 0.006 0.000 1.051 216 K CA 1.151 57.441 56.287 0.006 0.000 0.952 216 K CB -0.083 32.420 32.500 0.006 0.000 0.736 216 K HN 0.820 nan 8.250 nan 0.000 0.453 217 E N 1.286 121.502 120.200 0.027 0.000 2.106 217 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 217 E C 1.098 177.729 176.600 0.051 0.000 0.984 217 E CA 1.199 57.623 56.400 0.040 0.000 0.806 217 E CB 0.183 29.916 29.700 0.055 0.000 0.750 217 E HN 0.167 nan 8.360 nan 0.000 0.458 218 D N 0.131 120.573 120.400 0.070 0.000 2.123 218 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 218 D C 1.969 178.153 176.300 -0.193 0.000 0.992 218 D CA 1.149 55.207 54.000 0.097 0.000 0.833 218 D CB -0.429 40.486 40.800 0.193 0.000 0.954 218 D HN 0.083 nan 8.370 nan 0.000 0.455 219 S N -0.306 115.315 115.700 -0.132 0.000 2.382 219 S HA -0.113 4.356 4.470 -0.001 0.000 0.228 219 S C 1.935 176.430 174.600 -0.174 0.000 1.027 219 S CA 0.666 58.757 58.200 -0.182 0.000 0.991 219 S CB -0.107 63.034 63.200 -0.099 0.000 0.823 219 S HN 0.066 nan 8.310 nan 0.000 0.469 220 M N 0.643 120.194 119.600 -0.083 0.000 2.195 220 M HA -0.080 4.399 4.480 -0.001 0.000 0.260 220 M C 2.163 178.479 176.300 0.026 0.000 1.066 220 M CA 1.700 56.991 55.300 -0.015 0.000 1.089 220 M CB -1.737 30.880 32.600 0.028 0.000 1.377 220 M HN 0.528 nan 8.290 nan 0.000 0.411 221 G N -1.551 107.216 108.800 -0.055 0.000 2.673 221 G HA2 0.251 4.210 3.960 -0.001 0.000 0.208 221 G HA3 0.251 4.210 3.960 -0.001 0.000 0.208 221 G C 1.586 176.352 174.900 -0.223 0.000 1.128 221 G CA 0.559 45.658 45.100 -0.001 0.000 0.805 221 G HN 0.503 nan 8.290 nan 0.000 0.526 222 A N 1.637 124.063 122.820 -0.656 0.000 1.972 222 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 222 A C 1.971 179.367 177.584 -0.314 0.000 1.169 222 A CA 1.504 53.115 52.037 -0.709 0.000 0.635 222 A CB -0.350 18.146 19.000 -0.841 0.000 0.810 222 A HN 0.289 nan 8.150 nan 0.000 0.446 223 N N -0.281 118.223 118.700 -0.328 0.000 2.571 223 N HA -0.054 4.685 4.740 -0.001 0.000 0.189 223 N C 0.087 175.297 175.510 -0.500 0.000 1.154 223 N CA 0.774 53.602 53.050 -0.371 0.000 0.907 223 N CB -0.397 37.836 38.487 -0.424 0.000 0.977 223 N HN 0.745 nan 8.380 nan 0.000 0.449 224 H N -1.015 118.019 119.070 -0.060 0.000 2.512 224 H HA 0.405 4.960 4.556 -0.001 0.000 0.276 224 H C -0.276 175.046 175.328 -0.009 0.000 1.126 224 H CA -0.165 55.865 56.048 -0.029 0.000 1.060 224 H CB 0.670 30.417 29.762 -0.024 0.000 1.646 224 H HN 0.006 nan 8.280 nan 0.000 0.571 225 I N 1.344 121.946 120.570 0.054 0.000 2.545 225 I HA 0.107 4.276 4.170 -0.001 0.000 0.292 225 I C -0.845 175.306 176.117 0.056 0.000 1.040 225 I CA -1.318 60.026 61.300 0.074 0.000 1.068 225 I CB 2.567 40.638 38.000 0.118 0.000 1.251 225 I HN 0.014 nan 8.210 nan 0.000 0.424 226 L N 7.418 128.669 121.223 0.047 0.000 2.456 226 L HA 0.213 4.552 4.340 -0.001 0.000 0.277 226 L C 0.022 176.985 176.870 0.156 0.000 1.124 226 L CA 0.468 55.340 54.840 0.055 0.000 0.880 226 L CB -0.295 41.732 42.059 -0.053 0.000 1.192 226 L HN 0.451 nan 8.230 nan 0.000 0.463 227 K N 4.076 124.588 120.400 0.187 0.000 2.126 227 K HA 0.325 4.644 4.320 -0.001 0.000 0.257 227 K C -0.749 176.042 176.600 0.318 0.000 1.007 227 K CA -0.869 55.549 56.287 0.219 0.000 0.928 227 K CB 1.117 33.693 32.500 0.128 0.000 1.013 227 K HN 0.494 nan 8.250 nan 0.000 0.473 228 L N 3.550 124.891 121.223 0.196 0.000 2.281 228 L HA 0.118 4.457 4.340 -0.001 0.000 0.285 228 L C 0.260 177.113 176.870 -0.028 0.000 1.074 228 L CA 0.445 55.256 54.840 -0.048 0.000 0.817 228 L CB 0.381 42.406 42.059 -0.056 0.000 1.168 228 L HN 0.660 nan 8.230 nan 0.000 0.434 229 L N 2.981 124.150 121.223 -0.090 0.000 2.416 229 L HA 0.363 4.702 4.340 -0.001 0.000 0.216 229 L C -0.011 176.883 176.870 0.041 0.000 1.098 229 L CA 0.192 55.036 54.840 0.007 0.000 0.840 229 L CB -0.074 42.002 42.059 0.028 0.000 0.981 229 L HN 0.681 nan 8.230 nan 0.000 0.462 230 D N -1.479 118.925 120.400 0.007 0.000 2.755 230 D HA 0.271 4.910 4.640 -0.001 0.000 0.277 230 D C -1.488 174.896 176.300 0.140 0.000 1.261 230 D CA -0.411 53.659 54.000 0.117 0.000 0.759 230 D CB 1.220 42.118 40.800 0.163 0.000 1.279 230 D HN 0.093 nan 8.370 nan 0.000 0.420 231 H N -0.751 118.388 119.070 0.114 0.000 3.068 231 H HA 0.663 5.219 4.556 -0.001 0.000 0.342 231 H C -1.429 174.046 175.328 0.245 0.000 1.284 231 H CA -0.806 55.263 56.048 0.035 0.000 1.181 231 H CB 0.537 30.268 29.762 -0.052 0.000 1.898 231 H HN 0.483 nan 8.280 nan 0.000 0.540 232 F N -0.409 119.537 119.950 -0.005 0.000 2.900 232 F HA 0.441 4.967 4.527 -0.001 0.000 0.321 232 F C -1.931 173.928 175.800 0.098 0.000 1.160 232 F CA -1.169 56.823 58.000 -0.013 0.000 0.890 232 F CB 0.942 39.949 39.000 0.010 0.000 1.334 232 F HN 0.401 nan 8.300 nan 0.000 0.459 233 N N 1.054 119.905 118.700 0.251 0.000 2.426 233 N HA 0.168 4.907 4.740 -0.001 0.000 0.275 233 N C -1.580 174.142 175.510 0.353 0.000 1.019 233 N CA -0.337 52.822 53.050 0.181 0.000 0.941 233 N CB 0.961 39.524 38.487 0.126 0.000 1.123 233 N HN 0.756 nan 8.380 nan 0.000 0.486 234 H N 1.607 120.789 119.070 0.187 0.000 2.459 234 H HA 0.189 4.744 4.556 -0.001 0.000 0.332 234 H C -0.550 174.844 175.328 0.110 0.000 1.094 234 H CA -0.626 55.541 56.048 0.197 0.000 1.224 234 H CB 1.228 31.105 29.762 0.192 0.000 1.449 234 H HN 0.449 nan 8.280 nan 0.000 0.484 235 K N 3.939 124.053 120.400 -0.476 0.000 2.262 235 K HA 0.485 4.804 4.320 -0.001 0.000 0.282 235 K C -0.013 176.270 176.600 -0.529 0.000 1.066 235 K CA -0.824 55.257 56.287 -0.343 0.000 0.901 235 K CB 1.452 33.826 32.500 -0.211 0.000 1.089 235 K HN 0.511 nan 8.250 nan 0.000 0.476 236 G N 2.314 111.051 108.800 -0.105 0.000 2.601 236 G HA2 0.348 4.308 3.960 -0.001 0.000 0.317 236 G HA3 0.348 4.308 3.960 -0.001 0.000 0.317 236 G C -1.569 173.402 174.900 0.118 0.000 1.246 236 G CA -1.648 43.510 45.100 0.096 0.000 1.012 236 G HN 0.485 nan 8.290 nan 0.000 0.494 237 P HA -0.116 nan 4.420 nan 0.000 0.221 237 P C 0.993 178.380 177.300 0.145 0.000 1.150 237 P CA 1.208 64.414 63.100 0.177 0.000 0.800 237 P CB 0.092 31.945 31.700 0.255 0.000 0.787 238 N N -0.688 118.119 118.700 0.178 0.000 2.290 238 N HA 0.142 4.881 4.740 -0.001 0.000 0.179 238 N C 1.157 176.636 175.510 -0.052 0.000 1.016 238 N CA 0.603 53.633 53.050 -0.033 0.000 0.871 238 N CB -0.009 38.324 38.487 -0.256 0.000 0.987 238 N HN 0.135 nan 8.380 nan 0.000 0.431 239 G N 0.071 108.863 108.800 -0.013 0.000 2.335 239 G HA2 0.269 4.228 3.960 -0.001 0.000 0.291 239 G HA3 0.269 4.228 3.960 -0.001 0.000 0.291 239 G C -1.887 172.907 174.900 -0.176 0.000 1.261 239 G CA -0.646 44.378 45.100 -0.126 0.000 0.871 239 G HN -0.010 nan 8.290 nan 0.000 0.491 240 V N 1.875 121.659 119.914 -0.218 0.000 2.432 240 V HA 0.490 4.610 4.120 -0.001 0.000 0.275 240 V C -0.472 175.474 176.094 -0.248 0.000 1.043 240 V CA -0.470 61.746 62.300 -0.140 0.000 0.925 240 V CB 1.013 32.797 31.823 -0.066 0.000 0.985 240 V HN 0.623 nan 8.190 nan 0.000 0.466 241 H N 2.882 122.020 119.070 0.113 0.000 2.529 241 H HA 0.419 4.974 4.556 -0.001 0.000 0.348 241 H C -0.650 174.715 175.328 0.061 0.000 1.079 241 H CA -0.617 55.505 56.048 0.122 0.000 1.198 241 H CB 2.234 32.112 29.762 0.192 0.000 1.521 241 H HN 0.400 nan 8.280 nan 0.000 0.514 242 V N 4.240 124.230 119.914 0.127 0.000 2.555 242 V HA 0.057 4.177 4.120 -0.001 0.000 0.286 242 V C 0.334 176.381 176.094 -0.078 0.000 1.044 242 V CA -0.216 62.093 62.300 0.015 0.000 1.026 242 V CB 1.116 32.959 31.823 0.034 0.000 0.981 242 V HN 0.420 nan 8.190 nan 0.000 0.480 243 V N 6.682 126.399 119.914 -0.329 0.000 2.540 243 V HA 0.516 4.636 4.120 -0.001 0.000 0.302 243 V C -0.136 175.707 176.094 -0.419 0.000 1.035 243 V CA -0.573 61.437 62.300 -0.483 0.000 0.873 243 V CB 1.840 33.057 31.823 -1.009 0.000 0.992 243 V HN 0.816 nan 8.190 nan 0.000 0.428 244 M N 4.451 123.897 119.600 -0.256 0.000 2.227 244 M HA 0.579 5.059 4.480 -0.001 0.000 0.335 244 M C -1.056 174.963 176.300 -0.469 0.000 1.053 244 M CA -0.701 54.413 55.300 -0.310 0.000 0.973 244 M CB 2.134 34.613 32.600 -0.200 0.000 1.623 244 M HN 0.371 nan 8.290 nan 0.000 0.434 245 V N 4.292 123.866 119.914 -0.567 0.000 2.398 245 V HA 0.586 4.706 4.120 -0.001 0.000 0.286 245 V C -0.716 174.981 176.094 -0.660 0.000 1.026 245 V CA -0.315 61.692 62.300 -0.487 0.000 0.868 245 V CB 0.982 32.594 31.823 -0.351 0.000 0.982 245 V HN 0.649 nan 8.190 nan 0.000 0.443 246 F N 1.407 121.344 119.950 -0.022 0.000 2.664 246 F HA 0.576 5.102 4.527 -0.001 0.000 0.329 246 F C 0.436 176.247 175.800 0.018 0.000 1.090 246 F CA -1.119 56.886 58.000 0.008 0.000 0.978 246 F CB 1.274 40.278 39.000 0.007 0.000 1.378 246 F HN 0.584 nan 8.300 nan 0.000 0.495 247 E N -0.122 120.227 120.200 0.248 0.000 2.312 247 E HA 0.559 4.908 4.350 -0.001 0.000 0.259 247 E C -1.410 175.267 176.600 0.128 0.000 1.122 247 E CA -0.756 55.735 56.400 0.152 0.000 0.922 247 E CB 1.469 31.236 29.700 0.112 0.000 1.109 247 E HN 0.299 nan 8.360 nan 0.000 0.442 248 V N 2.991 122.964 119.914 0.097 0.000 2.318 248 V HA 0.037 4.157 4.120 -0.001 0.000 0.271 248 V C 0.535 176.653 176.094 0.040 0.000 1.030 248 V CA -0.373 61.968 62.300 0.067 0.000 0.844 248 V CB 0.571 32.438 31.823 0.072 0.000 1.015 248 V HN 0.714 nan 8.190 nan 0.000 0.460 249 L N 4.962 126.199 121.223 0.023 0.000 2.145 249 L HA 0.663 5.003 4.340 -0.001 0.000 0.201 249 L C 0.989 177.858 176.870 -0.001 0.000 1.075 249 L CA 2.217 57.064 54.840 0.012 0.000 0.773 249 L CB -0.158 41.905 42.059 0.005 0.000 0.936 249 L HN 0.806 nan 8.230 nan 0.000 0.451 250 G N -1.517 107.276 108.800 -0.011 0.000 2.350 250 G HA2 0.055 4.014 3.960 -0.001 0.000 0.276 250 G HA3 0.055 4.014 3.960 -0.001 0.000 0.276 250 G C -1.340 173.543 174.900 -0.029 0.000 1.313 250 G CA -0.612 44.476 45.100 -0.020 0.000 0.903 250 G HN 0.087 nan 8.290 nan 0.000 0.490 251 E N 0.202 120.381 120.200 -0.034 0.000 2.369 251 E HA 0.361 4.711 4.350 -0.001 0.000 0.255 251 E C 0.246 176.822 176.600 -0.040 0.000 1.172 251 E CA -0.159 56.218 56.400 -0.039 0.000 0.932 251 E CB 0.513 30.188 29.700 -0.042 0.000 1.040 251 E HN 0.582 nan 8.360 nan 0.000 0.454 252 N N 0.079 118.754 118.700 -0.042 0.000 2.458 252 N HA 0.038 4.778 4.740 -0.001 0.000 0.271 252 N C 0.315 175.800 175.510 -0.043 0.000 1.210 252 N CA -0.495 52.529 53.050 -0.044 0.000 0.978 252 N CB 0.406 38.866 38.487 -0.044 0.000 1.206 252 N HN 0.249 nan 8.380 nan 0.000 0.536 253 L N -0.023 121.173 121.223 -0.046 0.000 2.261 253 L HA 0.018 4.357 4.340 -0.001 0.000 0.216 253 L C 1.868 178.710 176.870 -0.047 0.000 1.114 253 L CA 1.088 55.901 54.840 -0.046 0.000 0.777 253 L CB -1.084 40.948 42.059 -0.046 0.000 0.910 253 L HN 0.652 nan 8.230 nan 0.000 0.440 254 L N -1.345 119.856 121.223 -0.037 0.000 2.131 254 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 254 L C 2.499 179.341 176.870 -0.047 0.000 1.092 254 L CA 1.157 55.978 54.840 -0.032 0.000 0.759 254 L CB -0.517 41.542 42.059 -0.000 0.000 0.903 254 L HN 0.312 nan 8.230 nan 0.000 0.435 255 A N -0.616 122.179 122.820 -0.042 0.000 1.968 255 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 255 A C 2.242 179.796 177.584 -0.050 0.000 1.169 255 A CA 0.883 52.893 52.037 -0.045 0.000 0.638 255 A CB -0.418 18.556 19.000 -0.043 0.000 0.812 255 A HN 0.374 nan 8.150 nan 0.000 0.446 256 L N -0.365 120.833 121.223 -0.041 0.000 2.056 256 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 256 L C 2.368 179.258 176.870 0.032 0.000 1.078 256 L CA 1.354 56.194 54.840 0.000 0.000 0.749 256 L CB -0.301 41.745 42.059 -0.021 0.000 0.901 256 L HN 0.405 nan 8.230 nan 0.000 0.433 257 I N -0.011 120.516 120.570 -0.072 0.000 2.163 257 I HA -0.373 3.796 4.170 -0.001 0.000 0.243 257 I C 2.525 178.477 176.117 -0.274 0.000 1.085 257 I CA 1.523 62.708 61.300 -0.190 0.000 1.347 257 I CB -0.283 37.540 38.000 -0.295 0.000 1.044 257 I HN 0.262 nan 8.210 nan 0.000 0.408 258 K N 0.661 120.926 120.400 -0.224 0.000 2.097 258 K HA -0.205 4.114 4.320 -0.001 0.000 0.205 258 K C 2.129 178.686 176.600 -0.073 0.000 1.050 258 K CA 0.985 57.196 56.287 -0.127 0.000 0.938 258 K CB -0.159 32.328 32.500 -0.021 0.000 0.718 258 K HN 0.220 nan 8.250 nan 0.000 0.442 259 K N 0.445 120.792 120.400 -0.090 0.000 2.160 259 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 259 K C 0.638 177.026 176.600 -0.355 0.000 1.047 259 K CA 1.475 57.639 56.287 -0.205 0.000 0.930 259 K CB -0.014 32.344 32.500 -0.237 0.000 0.720 259 K HN 0.152 nan 8.250 nan 0.000 0.450 260 Y N 1.540 121.789 120.300 -0.085 0.000 2.683 260 Y HA 0.166 4.715 4.550 -0.001 0.000 0.297 260 Y C -0.515 175.366 175.900 -0.033 0.000 1.147 260 Y CA -0.220 57.845 58.100 -0.058 0.000 1.274 260 Y CB 0.147 38.569 38.460 -0.063 0.000 1.143 260 Y HN 0.146 nan 8.280 nan 0.000 0.527 261 E N -0.509 119.721 120.200 0.050 0.000 2.238 261 E HA -0.349 4.001 4.350 -0.001 0.000 0.219 261 E C -0.508 176.214 176.600 0.205 0.000 1.275 261 E CA 0.880 57.352 56.400 0.119 0.000 0.714 261 E CB -1.866 27.877 29.700 0.072 0.000 1.154 261 E HN 0.729 nan 8.360 nan 0.000 0.363 262 H N -2.615 116.479 119.070 0.040 0.000 2.845 262 H HA -0.234 4.321 4.556 -0.001 0.000 0.296 262 H C 1.137 176.482 175.328 0.028 0.000 1.116 262 H CA 1.635 57.693 56.048 0.016 0.000 1.162 262 H CB -0.979 28.776 29.762 -0.011 0.000 1.338 262 H HN 0.397 nan 8.280 nan 0.000 0.370 263 R N 0.234 120.809 120.500 0.125 0.000 2.334 263 R HA 0.327 4.666 4.340 -0.001 0.000 0.216 263 R C 0.824 177.151 176.300 0.046 0.000 0.905 263 R CA 0.530 56.689 56.100 0.098 0.000 1.064 263 R CB 0.985 31.346 30.300 0.101 0.000 1.046 263 R HN 0.403 nan 8.270 nan 0.000 0.508 264 G N 1.329 110.131 108.800 0.004 0.000 2.885 264 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.685 264 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.685 264 G C -0.717 174.077 174.900 -0.177 0.000 1.216 264 G CA -1.092 43.957 45.100 -0.085 0.000 0.790 264 G HN 0.048 nan 8.290 nan 0.000 0.631 265 I N 2.833 123.243 120.570 -0.266 0.000 2.428 265 I HA 0.297 4.466 4.170 -0.001 0.000 0.289 265 I C -1.695 174.226 176.117 -0.327 0.000 1.019 265 I CA -2.123 58.870 61.300 -0.512 0.000 1.351 265 I CB 1.652 39.452 38.000 -0.334 0.000 1.412 265 I HN 0.218 nan 8.210 nan 0.000 0.513 266 P HA 0.013 nan 4.420 nan 0.000 0.262 266 P C 0.809 178.042 177.300 -0.111 0.000 1.182 266 P CA 0.099 63.113 63.100 -0.143 0.000 0.761 266 P CB 0.480 32.153 31.700 -0.045 0.000 0.795 267 L N 3.794 124.958 121.223 -0.099 0.000 2.081 267 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 267 L C 2.216 178.933 176.870 -0.254 0.000 1.080 267 L CA 1.509 56.279 54.840 -0.117 0.000 0.754 267 L CB -0.902 41.119 42.059 -0.063 0.000 0.893 267 L HN 0.503 nan 8.230 nan 0.000 0.433 268 I N -3.318 117.046 120.570 -0.344 0.000 2.315 268 I HA -0.339 3.830 4.170 -0.001 0.000 0.251 268 I C 2.183 178.015 176.117 -0.475 0.000 1.125 268 I CA 1.802 62.821 61.300 -0.468 0.000 1.392 268 I CB -0.689 36.952 38.000 -0.597 0.000 1.065 268 I HN 0.142 nan 8.210 nan 0.000 0.424 269 Y N 0.970 121.183 120.300 -0.146 0.000 2.301 269 Y HA 0.048 4.597 4.550 -0.002 0.000 0.295 269 Y C 2.735 178.560 175.900 -0.126 0.000 1.119 269 Y CA 0.698 58.723 58.100 -0.125 0.000 1.162 269 Y CB -0.344 38.042 38.460 -0.123 0.000 1.046 269 Y HN -0.115 nan 8.280 nan 0.000 0.538 270 V N 0.878 120.799 119.914 0.012 0.000 2.392 270 V HA -0.340 3.779 4.120 -0.001 0.000 0.249 270 V C 2.012 178.080 176.094 -0.044 0.000 1.059 270 V CA 1.956 64.260 62.300 0.007 0.000 1.051 270 V CB -0.563 31.292 31.823 0.053 0.000 0.658 270 V HN 0.390 nan 8.190 nan 0.000 0.455 271 K N -0.390 119.882 120.400 -0.214 0.000 2.057 271 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 271 K C 2.300 178.786 176.600 -0.190 0.000 1.050 271 K CA 1.516 57.598 56.287 -0.341 0.000 0.935 271 K CB -0.232 31.921 32.500 -0.579 0.000 0.715 271 K HN 0.549 nan 8.250 nan 0.000 0.439 272 Q N 0.653 120.367 119.800 -0.144 0.000 2.084 272 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 272 Q C 2.197 178.149 176.000 -0.080 0.000 0.978 272 Q CA 1.360 57.104 55.803 -0.098 0.000 0.844 272 Q CB -0.214 28.497 28.738 -0.045 0.000 0.898 272 Q HN 0.315 nan 8.270 nan 0.000 0.426 273 I N 0.334 120.880 120.570 -0.040 0.000 2.179 273 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 273 I C 2.343 178.444 176.117 -0.026 0.000 1.088 273 I CA 0.981 62.261 61.300 -0.034 0.000 1.357 273 I CB -0.217 37.781 38.000 -0.003 0.000 1.051 273 I HN 0.088 nan 8.210 nan 0.000 0.409 274 S N 0.386 116.103 115.700 0.027 0.000 2.343 274 S HA -0.245 4.224 4.470 -0.001 0.000 0.219 274 S C 2.024 176.674 174.600 0.083 0.000 1.033 274 S CA 1.487 59.758 58.200 0.119 0.000 1.014 274 S CB -0.296 63.075 63.200 0.285 0.000 0.915 274 S HN 0.316 nan 8.310 nan 0.000 0.435 275 K N 0.894 121.303 120.400 0.016 0.000 2.063 275 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 275 K C 2.372 178.921 176.600 -0.084 0.000 1.048 275 K CA 1.342 57.621 56.287 -0.012 0.000 0.928 275 K CB -0.102 32.357 32.500 -0.068 0.000 0.713 275 K HN 0.373 nan 8.250 nan 0.000 0.442 276 Q N 0.343 120.024 119.800 -0.199 0.000 2.079 276 Q HA -0.115 4.225 4.340 -0.001 0.000 0.200 276 Q C 2.199 178.017 176.000 -0.303 0.000 0.974 276 Q CA 1.081 56.597 55.803 -0.478 0.000 0.840 276 Q CB -0.063 28.227 28.738 -0.747 0.000 0.898 276 Q HN 0.359 nan 8.270 nan 0.000 0.430 277 L N 0.737 121.870 121.223 -0.150 0.000 2.012 277 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 277 L C 2.152 179.008 176.870 -0.024 0.000 1.073 277 L CA 1.317 56.116 54.840 -0.068 0.000 0.748 277 L CB -0.227 41.812 42.059 -0.034 0.000 0.891 277 L HN 0.325 nan 8.230 nan 0.000 0.431 278 L N -0.612 120.618 121.223 0.012 0.000 2.083 278 L HA -0.279 4.061 4.340 -0.001 0.000 0.209 278 L C 2.556 179.454 176.870 0.047 0.000 1.083 278 L CA 1.044 55.914 54.840 0.050 0.000 0.752 278 L CB -0.442 41.680 42.059 0.106 0.000 0.899 278 L HN 0.329 nan 8.230 nan 0.000 0.433 279 L N -0.553 120.688 121.223 0.030 0.000 2.046 279 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 279 L C 2.674 179.610 176.870 0.109 0.000 1.077 279 L CA 1.407 56.289 54.840 0.070 0.000 0.747 279 L CB -1.052 41.048 42.059 0.070 0.000 0.896 279 L HN 0.317 nan 8.230 nan 0.000 0.432 280 G N 0.002 108.857 108.800 0.092 0.000 2.421 280 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 280 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 280 G C 1.608 176.559 174.900 0.086 0.000 1.171 280 G CA 0.517 45.693 45.100 0.127 0.000 0.775 280 G HN 0.219 nan 8.290 nan 0.000 0.543 281 L N 0.419 121.629 121.223 -0.021 0.000 2.079 281 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 281 L C 2.535 179.271 176.870 -0.224 0.000 1.081 281 L CA 1.539 56.252 54.840 -0.212 0.000 0.752 281 L CB -0.379 41.559 42.059 -0.202 0.000 0.896 281 L HN 0.251 nan 8.230 nan 0.000 0.433 282 D N -0.784 119.618 120.400 0.003 0.000 2.117 282 D HA -0.280 4.359 4.640 -0.001 0.000 0.197 282 D C 2.082 178.462 176.300 0.133 0.000 0.987 282 D CA 1.133 55.191 54.000 0.096 0.000 0.829 282 D CB -0.065 40.806 40.800 0.118 0.000 0.961 282 D HN 0.305 nan 8.370 nan 0.000 0.460 283 Y N 0.448 120.766 120.300 0.031 0.000 2.200 283 Y HA -0.099 4.450 4.550 -0.001 0.000 0.290 283 Y C 2.154 178.094 175.900 0.066 0.000 1.137 283 Y CA 1.583 59.715 58.100 0.053 0.000 1.163 283 Y CB -0.285 38.206 38.460 0.051 0.000 0.988 283 Y HN -0.005 nan 8.280 nan 0.000 0.518 284 M N -1.090 118.509 119.600 -0.002 0.000 2.099 284 M HA -0.229 4.250 4.480 -0.001 0.000 0.262 284 M C 2.102 178.453 176.300 0.085 0.000 1.067 284 M CA 1.655 56.933 55.300 -0.038 0.000 1.124 284 M CB -0.525 32.083 32.600 0.014 0.000 1.353 284 M HN 0.281 nan 8.290 nan 0.000 0.410 285 H N 0.139 119.259 119.070 0.084 0.000 2.276 285 H HA -0.030 4.526 4.556 -0.001 0.000 0.301 285 H C 2.196 177.571 175.328 0.078 0.000 1.073 285 H CA 1.563 57.693 56.048 0.135 0.000 1.311 285 H CB -0.429 29.491 29.762 0.262 0.000 1.379 285 H HN 0.320 nan 8.280 nan 0.000 0.494 286 R N -0.254 120.357 120.500 0.185 0.000 2.100 286 R HA 0.044 4.383 4.340 -0.001 0.000 0.220 286 R C 2.440 178.730 176.300 -0.017 0.000 1.091 286 R CA 0.661 56.802 56.100 0.069 0.000 0.986 286 R CB 0.155 30.497 30.300 0.071 0.000 0.888 286 R HN 0.035 nan 8.270 nan 0.000 0.444 287 R N 0.078 120.526 120.500 -0.088 0.000 2.075 287 R HA 0.057 4.397 4.340 -0.001 0.000 0.220 287 R C 1.805 177.993 176.300 -0.187 0.000 1.118 287 R CA 1.349 57.341 56.100 -0.179 0.000 0.986 287 R CB -0.252 29.818 30.300 -0.383 0.000 0.884 287 R HN 0.173 nan 8.270 nan 0.000 0.439 288 C N -1.473 117.691 119.300 -0.227 0.000 2.551 288 C HA 0.426 4.885 4.460 -0.001 0.000 0.277 288 C C 1.405 176.501 174.990 0.176 0.000 1.349 288 C CA 0.262 59.245 59.018 -0.058 0.000 1.750 288 C CB -0.234 27.421 27.740 -0.142 0.000 2.058 288 C HN 0.726 nan 8.230 nan 0.000 0.518 289 G N 1.206 110.107 108.800 0.167 0.000 2.147 289 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 289 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 289 G C -0.161 175.017 174.900 0.464 0.000 1.005 289 G CA 0.032 45.355 45.100 0.372 0.000 0.713 289 G HN 0.568 nan 8.290 nan 0.000 0.515 290 I N 0.521 121.216 120.570 0.208 0.000 2.412 290 I HA 0.537 4.706 4.170 -0.001 0.000 0.296 290 I C 0.578 176.792 176.117 0.161 0.000 0.987 290 I CA -1.065 60.256 61.300 0.035 0.000 1.180 290 I CB 1.513 39.426 38.000 -0.145 0.000 1.340 290 I HN -0.035 nan 8.210 nan 0.000 0.455 291 I N 4.746 125.366 120.570 0.083 0.000 2.441 291 I HA 0.201 4.371 4.170 -0.001 0.000 0.295 291 I C 1.010 177.181 176.117 0.090 0.000 0.994 291 I CA -0.592 60.798 61.300 0.150 0.000 1.144 291 I CB 1.833 39.884 38.000 0.085 0.000 1.314 291 I HN 0.680 nan 8.210 nan 0.000 0.445 292 H N 4.466 123.574 119.070 0.064 0.000 2.415 292 H HA -0.107 4.448 4.556 -0.001 0.000 0.297 292 H C 1.556 176.866 175.328 -0.031 0.000 1.048 292 H CA 2.250 58.301 56.048 0.004 0.000 1.365 292 H CB 0.684 30.450 29.762 0.007 0.000 1.421 292 H HN 0.943 nan 8.280 nan 0.000 0.533 293 T N -1.630 112.979 114.554 0.093 0.000 8.285 293 T HA -0.276 4.074 4.350 -0.001 0.000 0.317 293 T C 0.295 175.004 174.700 0.014 0.000 2.029 293 T CA 1.895 63.958 62.100 -0.063 0.000 3.092 293 T CB -1.945 66.812 68.868 -0.185 0.000 2.254 293 T HN 0.474 nan 8.240 nan 0.000 1.172 294 D N 0.198 120.760 120.400 0.270 0.000 2.992 294 D HA 0.369 5.009 4.640 -0.001 0.000 0.372 294 D C -0.141 176.257 176.300 0.165 0.000 1.374 294 D CA -0.662 53.452 54.000 0.190 0.000 0.769 294 D CB -0.110 40.751 40.800 0.101 0.000 1.215 294 D HN 0.560 nan 8.370 nan 0.000 0.473 295 I N 2.368 122.940 120.570 0.003 0.000 2.533 295 I HA 0.186 4.355 4.170 -0.001 0.000 0.284 295 I C 0.682 176.602 176.117 -0.327 0.000 1.109 295 I CA 0.484 61.633 61.300 -0.252 0.000 1.412 295 I CB 0.081 37.968 38.000 -0.188 0.000 1.396 295 I HN 0.271 nan 8.210 nan 0.000 0.543 296 K N 7.019 127.175 120.400 -0.407 0.000 2.658 296 K HA 0.415 4.735 4.320 -0.001 0.000 0.293 296 K C -2.768 173.632 176.600 -0.333 0.000 1.026 296 K CA -1.111 54.766 56.287 -0.684 0.000 0.871 296 K CB 1.441 33.448 32.500 -0.822 0.000 1.524 296 K HN 0.011 nan 8.250 nan 0.000 0.400 297 P HA -0.273 nan 4.420 nan 0.000 0.217 297 P C 0.900 178.152 177.300 -0.080 0.000 1.148 297 P CA 1.517 64.561 63.100 -0.094 0.000 0.828 297 P CB 0.244 31.934 31.700 -0.017 0.000 0.783 298 E N -0.265 119.889 120.200 -0.076 0.000 2.208 298 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 298 E C 0.921 177.485 176.600 -0.061 0.000 0.988 298 E CA 0.547 56.917 56.400 -0.050 0.000 0.828 298 E CB -0.191 29.494 29.700 -0.025 0.000 0.763 298 E HN 0.125 nan 8.360 nan 0.000 0.478 299 N N 0.174 118.824 118.700 -0.083 0.000 2.313 299 N HA 0.061 4.800 4.740 -0.001 0.000 0.207 299 N C -1.107 174.345 175.510 -0.098 0.000 1.141 299 N CA 0.167 53.177 53.050 -0.068 0.000 0.830 299 N CB 1.272 39.745 38.487 -0.022 0.000 1.008 299 N HN -0.086 nan 8.380 nan 0.000 0.481 300 V N 1.713 121.572 119.914 -0.093 0.000 2.483 300 V HA 0.384 4.503 4.120 -0.001 0.000 0.297 300 V C -0.059 176.001 176.094 -0.056 0.000 1.027 300 V CA -0.761 61.490 62.300 -0.080 0.000 0.855 300 V CB 2.142 33.913 31.823 -0.086 0.000 0.995 300 V HN 0.003 nan 8.190 nan 0.000 0.424 301 L N 5.091 126.287 121.223 -0.044 0.000 2.343 301 L HA 0.657 4.997 4.340 -0.001 0.000 0.275 301 L C -0.067 176.792 176.870 -0.020 0.000 1.056 301 L CA -0.201 54.618 54.840 -0.035 0.000 0.804 301 L CB 1.566 43.603 42.059 -0.036 0.000 1.203 301 L HN 0.536 nan 8.230 nan 0.000 0.440 302 M N 2.353 121.940 119.600 -0.022 0.000 2.591 302 M HA 0.443 4.922 4.480 -0.001 0.000 0.306 302 M C -0.958 175.332 176.300 -0.015 0.000 1.190 302 M CA -0.131 55.159 55.300 -0.016 0.000 0.889 302 M CB 2.843 35.424 32.600 -0.031 0.000 1.728 302 M HN 0.828 nan 8.290 nan 0.000 0.458 303 E N 1.014 121.210 120.200 -0.006 0.000 2.109 303 E HA 0.204 4.553 4.350 -0.001 0.000 0.168 303 E C -1.281 175.319 176.600 -0.001 0.000 1.133 303 E CA -0.523 55.873 56.400 -0.007 0.000 0.857 303 E CB 1.078 30.780 29.700 0.003 0.000 2.101 303 E HN 0.743 nan 8.360 nan 0.000 0.480 540 P HA 0.021 nan 4.420 nan 0.000 0.216 540 P C 0.746 178.053 177.300 0.012 0.000 1.150 540 P CA 1.140 64.249 63.100 0.015 0.000 0.837 540 P CB 0.023 31.727 31.700 0.007 0.000 0.786 541 E N -1.508 118.700 120.200 0.012 0.000 2.474 541 E HA 0.068 4.418 4.350 -0.001 0.000 0.195 541 E C 0.062 176.664 176.600 0.004 0.000 1.039 541 E CA -0.072 56.328 56.400 -0.001 0.000 0.881 541 E CB -0.625 29.071 29.700 -0.006 0.000 0.970 541 E HN 0.172 nan 8.360 nan 0.000 0.486 542 N N 0.640 119.369 118.700 0.049 0.000 2.735 542 N HA -0.202 4.537 4.740 -0.001 0.000 0.248 542 N C -0.567 175.020 175.510 0.128 0.000 1.083 542 N CA 0.584 53.706 53.050 0.121 0.000 0.703 542 N CB -1.616 36.868 38.487 -0.004 0.000 1.005 542 N HN 0.246 nan 8.380 nan 0.000 0.550 543 L N 1.033 122.308 121.223 0.086 0.000 2.312 543 L HA 0.600 4.940 4.340 -0.001 0.000 0.281 543 L C 1.046 177.970 176.870 0.089 0.000 1.070 543 L CA -0.656 54.225 54.840 0.068 0.000 0.805 543 L CB 1.077 43.154 42.059 0.031 0.000 1.174 543 L HN 0.146 nan 8.230 nan 0.000 0.434 544 I N -0.097 120.528 120.570 0.092 0.000 3.042 544 I HA 0.589 4.758 4.170 -0.001 0.000 0.310 544 I C -1.224 174.930 176.117 0.062 0.000 1.117 544 I CA -0.786 60.556 61.300 0.071 0.000 1.003 544 I CB 2.344 40.391 38.000 0.077 0.000 1.228 544 I HN 0.585 nan 8.210 nan 0.000 0.443 545 Q N 3.237 123.072 119.800 0.059 0.000 2.372 545 Q HA 0.645 4.984 4.340 -0.001 0.000 0.273 545 Q C -1.693 174.358 176.000 0.084 0.000 1.078 545 Q CA -0.816 55.046 55.803 0.098 0.000 0.806 545 Q CB 3.168 31.964 28.738 0.097 0.000 1.332 545 Q HN 0.748 nan 8.270 nan 0.000 0.435 546 I N -0.833 119.811 120.570 0.122 0.000 2.846 546 I HA 0.643 4.812 4.170 -0.001 0.000 0.307 546 I C -1.284 174.922 176.117 0.148 0.000 1.053 546 I CA -0.614 60.733 61.300 0.078 0.000 1.050 546 I CB 2.081 40.085 38.000 0.006 0.000 1.239 546 I HN 0.373 nan 8.210 nan 0.000 0.439 547 K N 4.241 124.683 120.400 0.069 0.000 2.468 547 K HA 0.602 4.921 4.320 -0.001 0.000 0.252 547 K C -1.328 175.282 176.600 0.016 0.000 0.932 547 K CA -0.667 55.660 56.287 0.065 0.000 0.794 547 K CB 2.582 35.104 32.500 0.036 0.000 1.241 547 K HN 0.587 nan 8.250 nan 0.000 0.428 548 I N 2.837 123.420 120.570 0.022 0.000 2.452 548 I HA 0.171 4.340 4.170 -0.001 0.000 0.287 548 I C 0.330 176.447 176.117 0.002 0.000 1.079 548 I CA 0.038 61.328 61.300 -0.017 0.000 1.387 548 I CB 0.948 38.944 38.000 -0.006 0.000 1.404 548 I HN 0.658 nan 8.210 nan 0.000 0.522 549 A N 4.493 127.304 122.820 -0.016 0.000 2.347 549 A HA 0.516 4.836 4.320 -0.001 0.000 0.301 549 A C -0.136 177.477 177.584 0.049 0.000 1.163 549 A CA -0.472 51.538 52.037 -0.045 0.000 0.860 549 A CB 0.812 19.740 19.000 -0.119 0.000 1.367 549 A HN 0.739 nan 8.150 nan 0.000 0.461 550 D N -0.945 119.400 120.400 -0.092 0.000 3.038 550 D HA -0.124 4.515 4.640 -0.001 0.000 0.229 550 D C -0.210 176.034 176.300 -0.092 0.000 1.182 550 D CA 0.603 54.556 54.000 -0.079 0.000 0.852 550 D CB -1.089 39.686 40.800 -0.042 0.000 0.932 550 D HN 0.436 nan 8.370 nan 0.000 0.406 551 L N 1.191 122.343 121.223 -0.119 0.000 2.779 551 L HA 0.229 4.569 4.340 -0.001 0.000 0.239 551 L C 2.328 179.111 176.870 -0.145 0.000 1.245 551 L CA 0.393 55.109 54.840 -0.207 0.000 1.064 551 L CB -0.198 41.799 42.059 -0.104 0.000 1.350 551 L HN 0.438 nan 8.230 nan 0.000 0.455 552 G N 0.025 108.761 108.800 -0.107 0.000 2.509 552 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 552 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 552 G C 1.092 175.961 174.900 -0.052 0.000 1.124 552 G CA 0.324 45.396 45.100 -0.047 0.000 0.776 552 G HN 0.401 nan 8.290 nan 0.000 0.547 553 N N 0.028 118.663 118.700 -0.109 0.000 2.197 553 N HA 0.260 4.999 4.740 -0.001 0.000 0.228 553 N C 0.526 175.984 175.510 -0.086 0.000 1.212 553 N CA -0.015 52.997 53.050 -0.064 0.000 0.883 553 N CB 1.153 39.601 38.487 -0.065 0.000 1.107 553 N HN 0.257 nan 8.380 nan 0.000 0.519 554 A N 0.814 123.543 122.820 -0.153 0.000 2.351 554 A HA 0.522 4.841 4.320 -0.001 0.000 0.257 554 A C 0.881 178.420 177.584 -0.076 0.000 1.087 554 A CA -0.308 51.630 52.037 -0.166 0.000 0.798 554 A CB 0.286 19.150 19.000 -0.227 0.000 1.033 554 A HN 0.447 nan 8.150 nan 0.000 0.488 555 C N -1.048 118.154 119.300 -0.163 0.000 3.301 555 C HA 0.958 5.418 4.460 -0.001 0.000 0.367 555 C C -0.958 173.811 174.990 -0.367 0.000 1.980 555 C CA -1.355 57.473 59.018 -0.318 0.000 1.349 555 C CB -0.136 27.421 27.740 -0.305 0.000 2.412 555 C HN 0.848 nan 8.230 nan 0.000 0.451 556 W N -0.350 120.825 121.300 -0.208 0.000 2.647 556 W HA 0.570 5.230 4.660 -0.001 0.000 0.353 556 W C 1.252 177.709 176.519 -0.104 0.000 1.080 556 W CA -0.611 56.656 57.345 -0.131 0.000 1.208 556 W CB 0.458 29.761 29.460 -0.262 0.000 1.396 556 W HN 0.899 nan 8.180 nan 0.000 0.573 557 Y N -0.137 120.323 120.300 0.266 0.000 2.274 557 Y HA -0.214 4.335 4.550 -0.001 0.000 0.290 557 Y C 1.425 177.370 175.900 0.075 0.000 1.145 557 Y CA 1.834 60.026 58.100 0.153 0.000 1.203 557 Y CB -0.631 37.890 38.460 0.103 0.000 0.984 557 Y HN 0.326 nan 8.280 nan 0.000 0.533 558 D N -0.012 119.848 120.400 -0.900 0.000 2.388 558 D HA 0.091 4.730 4.640 -0.001 0.000 0.221 558 D C -0.330 175.719 176.300 -0.420 0.000 1.133 558 D CA -0.051 53.562 54.000 -0.645 0.000 0.831 558 D CB -0.114 40.191 40.800 -0.825 0.000 0.962 558 D HN 0.667 nan 8.370 nan 0.000 0.502 559 E N 0.468 120.511 120.200 -0.262 0.000 2.565 559 E HA 0.096 4.446 4.350 -0.001 0.000 0.343 559 E C -1.339 175.182 176.600 -0.132 0.000 0.968 559 E CA -0.590 55.689 56.400 -0.202 0.000 0.773 559 E CB 0.365 29.957 29.700 -0.181 0.000 1.513 559 E HN 0.002 nan 8.360 nan 0.000 0.384 560 H N 2.413 121.302 119.070 -0.302 0.000 2.525 560 H HA 0.174 4.729 4.556 -0.001 0.000 0.339 560 H C 0.109 175.374 175.328 -0.105 0.000 1.109 560 H CA -0.116 55.800 56.048 -0.221 0.000 1.352 560 H CB 0.604 30.187 29.762 -0.298 0.000 1.461 560 H HN 0.559 nan 8.280 nan 0.000 0.533 561 Y N 0.254 120.712 120.300 0.264 0.000 2.503 561 Y HA 0.124 4.674 4.550 -0.001 0.000 0.277 561 Y C 0.360 176.359 175.900 0.164 0.000 1.102 561 Y CA 0.321 58.522 58.100 0.167 0.000 1.261 561 Y CB 1.107 39.637 38.460 0.117 0.000 1.096 561 Y HN 0.416 nan 8.280 nan 0.000 0.546 562 T N -0.843 113.934 114.554 0.372 0.000 2.886 562 T HA 0.110 4.459 4.350 -0.001 0.000 0.330 562 T C -0.209 174.709 174.700 0.362 0.000 1.488 562 T CA -0.834 61.438 62.100 0.287 0.000 1.054 562 T CB 1.327 70.310 68.868 0.192 0.000 1.348 562 T HN -0.036 nan 8.240 nan 0.000 0.489 563 N N 0.498 119.382 118.700 0.307 0.000 2.336 563 N HA 0.067 4.806 4.740 -0.001 0.000 0.189 563 N C 0.118 175.665 175.510 0.062 0.000 1.113 563 N CA 0.107 53.363 53.050 0.343 0.000 0.858 563 N CB 0.454 39.153 38.487 0.354 0.000 0.970 563 N HN 0.363 nan 8.380 nan 0.000 0.471 564 S N 2.000 117.727 115.700 0.044 0.000 3.729 564 S HA 0.297 4.766 4.470 -0.001 0.000 0.235 564 S C 0.639 175.195 174.600 -0.074 0.000 1.367 564 S CA -0.515 57.667 58.200 -0.030 0.000 0.907 564 S CB -0.493 62.717 63.200 0.017 0.000 1.471 564 S HN 0.259 nan 8.310 nan 0.000 0.476 565 I N -1.205 119.246 120.570 -0.198 0.000 3.170 565 I HA 0.640 4.810 4.170 -0.001 0.000 0.312 565 I C -0.671 175.315 176.117 -0.218 0.000 1.085 565 I CA -1.284 59.867 61.300 -0.249 0.000 0.999 565 I CB 1.067 38.765 38.000 -0.503 0.000 1.233 565 I HN 0.310 nan 8.210 nan 0.000 0.467 566 Q N 0.294 120.003 119.800 -0.152 0.000 3.245 566 Q HA -0.108 4.231 4.340 -0.001 0.000 0.024 566 Q C -0.924 175.086 176.000 0.017 0.000 1.716 566 Q CA 0.669 56.440 55.803 -0.053 0.000 0.236 566 Q CB -0.680 28.011 28.738 -0.079 0.000 0.624 566 Q HN 0.860 nan 8.270 nan 0.000 0.322 567 T N 1.250 115.876 114.554 0.119 0.000 2.856 567 T HA 0.261 4.610 4.350 -0.001 0.000 0.292 567 T C 1.042 175.867 174.700 0.208 0.000 0.980 567 T CA -0.072 62.129 62.100 0.170 0.000 1.091 567 T CB 1.371 70.378 68.868 0.232 0.000 0.936 567 T HN 0.631 nan 8.240 nan 0.000 0.503 568 R N 3.004 123.562 120.500 0.096 0.000 2.344 568 R HA -0.312 4.028 4.340 -0.001 0.000 0.210 568 R C 1.636 177.976 176.300 0.066 0.000 1.089 568 R CA 2.737 58.866 56.100 0.049 0.000 0.748 568 R CB -0.816 29.459 30.300 -0.042 0.000 0.934 568 R HN 0.748 nan 8.270 nan 0.000 0.364 569 E N -1.329 118.760 120.200 -0.184 0.000 2.396 569 E HA -0.176 4.173 4.350 -0.001 0.000 0.200 569 E C 1.152 177.569 176.600 -0.304 0.000 1.023 569 E CA 1.578 57.737 56.400 -0.402 0.000 0.857 569 E CB -0.125 28.989 29.700 -0.975 0.000 0.775 569 E HN 0.657 nan 8.360 nan 0.000 0.525 570 Y N -0.879 119.561 120.300 0.232 0.000 2.481 570 Y HA 0.262 4.811 4.550 -0.001 0.000 0.247 570 Y C 0.724 176.802 175.900 0.296 0.000 1.151 570 Y CA -0.644 57.631 58.100 0.292 0.000 1.238 570 Y CB 0.337 38.909 38.460 0.186 0.000 1.179 570 Y HN -0.202 nan 8.280 nan 0.000 0.524 571 R N 2.155 122.807 120.500 0.253 0.000 2.491 571 R HA 0.224 4.563 4.340 -0.001 0.000 0.283 571 R C 0.367 176.462 176.300 -0.341 0.000 1.072 571 R CA 0.067 56.145 56.100 -0.037 0.000 1.048 571 R CB 0.540 30.760 30.300 -0.133 0.000 0.983 571 R HN 0.251 nan 8.270 nan 0.000 0.450 572 S N 4.674 120.014 115.700 -0.601 0.000 2.603 572 S HA 0.226 4.695 4.470 -0.001 0.000 0.268 572 S C -1.610 172.369 174.600 -1.036 0.000 1.317 572 S CA -1.216 56.216 58.200 -1.280 0.000 1.012 572 S CB 1.458 64.194 63.200 -0.773 0.000 0.926 572 S HN 0.568 nan 8.310 nan 0.000 0.539 573 P HA -0.123 nan 4.420 nan 0.000 0.217 573 P C 0.768 177.799 177.300 -0.448 0.000 1.150 573 P CA 1.288 63.943 63.100 -0.742 0.000 0.832 573 P CB -0.003 31.290 31.700 -0.680 0.000 0.787 574 E N 0.335 120.319 120.200 -0.361 0.000 2.058 574 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 574 E C 2.232 178.742 176.600 -0.150 0.000 0.997 574 E CA 1.171 57.471 56.400 -0.165 0.000 0.801 574 E CB -1.536 28.149 29.700 -0.025 0.000 0.746 574 E HN 0.052 nan 8.360 nan 0.000 0.450 575 V N 1.144 120.908 119.914 -0.249 0.000 2.332 575 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 575 V C 2.167 178.082 176.094 -0.299 0.000 1.055 575 V CA 1.249 63.382 62.300 -0.278 0.000 1.038 575 V CB -0.470 31.091 31.823 -0.437 0.000 0.651 575 V HN 0.314 nan 8.190 nan 0.000 0.450 576 L N -0.841 120.160 121.223 -0.370 0.000 2.261 576 L HA -0.120 4.220 4.340 -0.001 0.000 0.216 576 L C 1.862 178.562 176.870 -0.283 0.000 1.114 576 L CA 1.811 56.431 54.840 -0.368 0.000 0.777 576 L CB -0.672 41.119 42.059 -0.447 0.000 0.910 576 L HN 0.374 nan 8.230 nan 0.000 0.440 577 L N -1.554 119.551 121.223 -0.197 0.000 2.766 577 L HA 0.300 4.640 4.340 -0.001 0.000 0.242 577 L C 1.499 178.437 176.870 0.113 0.000 1.136 577 L CA 0.747 55.553 54.840 -0.057 0.000 0.933 577 L CB 0.098 42.115 42.059 -0.070 0.000 1.241 577 L HN 0.288 nan 8.230 nan 0.000 0.522 578 G N -0.412 108.432 108.800 0.074 0.000 2.162 578 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 578 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 578 G C 0.654 175.658 174.900 0.174 0.000 0.976 578 G CA 0.351 45.614 45.100 0.272 0.000 0.655 578 G HN 0.646 nan 8.290 nan 0.000 0.533 579 A N 0.835 123.703 122.820 0.080 0.000 2.346 579 A HA 0.693 5.012 4.320 -0.001 0.000 0.252 579 A C -1.132 176.512 177.584 0.101 0.000 1.089 579 A CA -0.485 51.558 52.037 0.010 0.000 0.797 579 A CB 0.322 19.260 19.000 -0.104 0.000 1.047 579 A HN 0.317 nan 8.150 nan 0.000 0.494 580 P HA 0.144 nan 4.420 nan 0.000 0.271 580 P C -0.660 176.739 177.300 0.166 0.000 1.216 580 P CA 0.230 63.356 63.100 0.043 0.000 0.771 580 P CB 0.374 32.097 31.700 0.038 0.000 0.864 581 W N 1.892 123.256 121.300 0.105 0.000 2.894 581 W HA 0.794 5.453 4.660 -0.001 0.000 0.345 581 W C -0.777 175.788 176.519 0.077 0.000 1.152 581 W CA -1.099 56.275 57.345 0.048 0.000 1.089 581 W CB 1.135 30.562 29.460 -0.055 0.000 1.454 581 W HN 0.579 nan 8.180 nan 0.000 0.589 582 G N -0.972 107.980 108.800 0.252 0.000 2.815 582 G HA2 0.288 4.247 3.960 -0.001 0.000 0.305 582 G HA3 0.288 4.247 3.960 -0.001 0.000 0.305 582 G C 0.011 174.829 174.900 -0.136 0.000 1.277 582 G CA -0.055 45.063 45.100 0.031 0.000 0.795 582 G HN 0.647 nan 8.290 nan 0.000 0.528 583 C N 0.346 119.426 119.300 -0.367 0.000 2.392 583 C HA -0.048 4.411 4.460 -0.001 0.000 0.276 583 C C 3.080 177.509 174.990 -0.935 0.000 1.212 583 C CA 1.557 60.133 59.018 -0.738 0.000 1.791 583 C CB -1.318 25.850 27.740 -0.954 0.000 2.063 583 C HN 0.922 nan 8.230 nan 0.000 0.481 584 G N 0.187 108.134 108.800 -1.422 0.000 2.501 584 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.220 584 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.220 584 G C 1.746 176.456 174.900 -0.315 0.000 1.114 584 G CA 0.985 45.385 45.100 -1.167 0.000 0.757 584 G HN 0.682 nan 8.290 nan 0.000 0.559 585 A N 1.017 123.712 122.820 -0.208 0.000 1.933 585 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 585 A C 2.085 179.686 177.584 0.029 0.000 1.175 585 A CA 1.956 53.947 52.037 -0.076 0.000 0.628 585 A CB -0.274 18.623 19.000 -0.172 0.000 0.814 585 A HN 0.279 nan 8.150 nan 0.000 0.444 586 D N 0.113 120.537 120.400 0.040 0.000 2.144 586 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 586 D C 1.865 178.267 176.300 0.171 0.000 0.978 586 D CA 0.908 54.995 54.000 0.144 0.000 0.833 586 D CB -0.222 40.744 40.800 0.277 0.000 0.961 586 D HN 0.367 nan 8.370 nan 0.000 0.470 587 I N 0.345 121.028 120.570 0.188 0.000 2.286 587 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 587 I C 2.384 178.604 176.117 0.172 0.000 1.115 587 I CA 0.691 62.108 61.300 0.195 0.000 1.392 587 I CB -1.220 36.946 38.000 0.277 0.000 1.065 587 I HN 0.277 nan 8.210 nan 0.000 0.418 588 W N 2.337 123.665 121.300 0.046 0.000 2.358 588 W HA -0.188 4.471 4.660 -0.001 0.000 0.303 588 W C 2.473 179.050 176.519 0.096 0.000 1.208 588 W CA 1.733 59.111 57.345 0.056 0.000 1.274 588 W CB -0.338 29.137 29.460 0.025 0.000 1.138 588 W HN 0.100 nan 8.180 nan 0.000 0.515 589 S N 0.521 116.434 115.700 0.354 0.000 2.368 589 S HA -0.185 4.284 4.470 -0.001 0.000 0.225 589 S C 1.712 176.424 174.600 0.187 0.000 1.030 589 S CA 2.209 60.606 58.200 0.328 0.000 0.999 589 S CB -0.823 62.523 63.200 0.243 0.000 0.844 589 S HN 0.246 nan 8.310 nan 0.000 0.459 590 T N 2.561 117.170 114.554 0.093 0.000 2.720 590 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 590 T C 2.140 176.834 174.700 -0.009 0.000 1.037 590 T CA 1.326 63.445 62.100 0.033 0.000 1.144 590 T CB -0.567 68.311 68.868 0.016 0.000 0.864 590 T HN 0.481 nan 8.240 nan 0.000 0.444 591 A N 0.678 123.441 122.820 -0.095 0.000 1.908 591 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 591 A C 2.732 180.243 177.584 -0.121 0.000 1.181 591 A CA 1.673 53.594 52.037 -0.194 0.000 0.627 591 A CB -1.359 17.432 19.000 -0.348 0.000 0.818 591 A HN 0.652 nan 8.150 nan 0.000 0.445 592 C N -1.222 118.027 119.300 -0.086 0.000 2.413 592 C HA -0.082 4.378 4.460 -0.001 0.000 0.276 592 C C 2.543 177.660 174.990 0.211 0.000 1.236 592 C CA 1.112 60.139 59.018 0.016 0.000 1.735 592 C CB -1.519 26.296 27.740 0.125 0.000 2.031 592 C HN 0.708 nan 8.230 nan 0.000 0.474 593 L N 1.336 122.734 121.223 0.292 0.000 1.989 593 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 593 L C 2.248 179.200 176.870 0.136 0.000 1.071 593 L CA 1.960 56.955 54.840 0.259 0.000 0.749 593 L CB -0.829 41.303 42.059 0.122 0.000 0.890 593 L HN 0.342 nan 8.230 nan 0.000 0.431 594 I N -1.146 119.476 120.570 0.087 0.000 2.208 594 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 594 I C 2.425 178.552 176.117 0.018 0.000 1.097 594 I CA 1.729 63.069 61.300 0.066 0.000 1.363 594 I CB -0.480 37.574 38.000 0.089 0.000 1.051 594 I HN 0.343 nan 8.210 nan 0.000 0.413 595 F N 1.765 121.638 119.950 -0.129 0.000 2.134 595 F HA -0.260 4.266 4.527 -0.001 0.000 0.299 595 F C 2.531 178.229 175.800 -0.171 0.000 1.097 595 F CA 2.007 59.883 58.000 -0.206 0.000 1.264 595 F CB -0.167 38.670 39.000 -0.270 0.000 1.001 595 F HN 0.041 nan 8.300 nan 0.000 0.479 596 E N 0.361 120.630 120.200 0.115 0.000 2.072 596 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 596 E C 2.273 178.813 176.600 -0.101 0.000 0.985 596 E CA 1.369 57.785 56.400 0.026 0.000 0.801 596 E CB -0.232 29.535 29.700 0.112 0.000 0.750 596 E HN 0.522 nan 8.360 nan 0.000 0.452 597 L N 0.509 121.692 121.223 -0.067 0.000 2.046 597 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 597 L C 2.493 179.282 176.870 -0.135 0.000 1.077 597 L CA 0.922 55.712 54.840 -0.083 0.000 0.747 597 L CB -0.382 41.661 42.059 -0.027 0.000 0.896 597 L HN 0.247 nan 8.230 nan 0.000 0.432 598 I N -0.293 120.164 120.570 -0.188 0.000 2.202 598 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 598 I C 2.678 178.611 176.117 -0.307 0.000 1.091 598 I CA 2.000 63.171 61.300 -0.215 0.000 1.368 598 I CB -0.396 37.418 38.000 -0.311 0.000 1.058 598 I HN 0.401 nan 8.210 nan 0.000 0.410 599 T N -2.816 111.407 114.554 -0.551 0.000 3.010 599 T HA 0.274 4.623 4.350 -0.001 0.000 0.252 599 T C 1.652 176.222 174.700 -0.216 0.000 1.047 599 T CA 0.688 62.438 62.100 -0.583 0.000 1.140 599 T CB 0.547 68.677 68.868 -1.230 0.000 0.885 599 T HN 0.499 nan 8.240 nan 0.000 0.464 600 G N 1.331 110.027 108.800 -0.173 0.000 2.195 600 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.224 600 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.224 600 G C -0.429 174.470 174.900 -0.000 0.000 0.990 600 G CA 0.089 45.155 45.100 -0.057 0.000 0.639 600 G HN 0.626 nan 8.290 nan 0.000 0.514 601 D N -0.196 120.209 120.400 0.008 0.000 2.299 601 D HA 0.618 5.257 4.640 -0.001 0.000 0.243 601 D C 0.286 176.657 176.300 0.118 0.000 0.982 601 D CA -0.593 53.454 54.000 0.078 0.000 0.924 601 D CB 0.970 41.932 40.800 0.269 0.000 1.238 601 D HN 0.064 nan 8.370 nan 0.000 0.484 602 F N 0.590 120.630 119.950 0.150 0.000 2.496 602 F HA -0.017 4.510 4.527 -0.001 0.000 0.344 602 F C 1.681 177.441 175.800 -0.066 0.000 1.155 602 F CA -0.628 57.392 58.000 0.033 0.000 1.302 602 F CB 0.724 39.695 39.000 -0.049 0.000 1.159 602 F HN 0.202 nan 8.300 nan 0.000 0.595 603 L N 1.854 122.985 121.223 -0.154 0.000 2.162 603 L HA 0.182 4.521 4.340 -0.001 0.000 0.205 603 L C -0.390 175.907 176.870 -0.955 0.000 1.086 603 L CA 1.529 55.775 54.840 -0.989 0.000 0.778 603 L CB -0.254 41.014 42.059 -1.320 0.000 0.928 603 L HN 0.361 nan 8.230 nan 0.000 0.446 604 F N -0.284 119.583 119.950 -0.138 0.000 2.539 604 F HA 0.433 4.959 4.527 -0.001 0.000 0.328 604 F C -0.206 175.427 175.800 -0.279 0.000 1.148 604 F CA -0.749 57.145 58.000 -0.176 0.000 0.940 604 F CB 1.387 40.289 39.000 -0.163 0.000 1.194 604 F HN -0.210 nan 8.300 nan 0.000 0.438 605 E N 5.258 125.437 120.200 -0.036 0.000 2.683 605 E HA 0.417 4.766 4.350 -0.001 0.000 0.224 605 E C -2.705 173.820 176.600 -0.126 0.000 1.046 605 E CA -2.622 53.696 56.400 -0.137 0.000 0.811 605 E CB 0.762 30.479 29.700 0.030 0.000 1.296 605 E HN 0.131 nan 8.360 nan 0.000 0.421 606 P HA 0.040 nan 4.420 nan 0.000 0.269 606 P C -0.491 176.756 177.300 -0.089 0.000 1.211 606 P CA 0.264 63.253 63.100 -0.185 0.000 0.781 606 P CB 0.485 32.011 31.700 -0.291 0.000 0.877 616 D N 0.796 121.202 120.400 0.010 0.000 2.077 616 D HA -0.103 4.536 4.640 -0.001 0.000 0.193 616 D C 1.256 177.574 176.300 0.030 0.000 0.989 616 D CA 1.569 55.575 54.000 0.011 0.000 0.831 616 D CB -0.114 40.693 40.800 0.011 0.000 0.979 616 D HN 0.214 nan 8.370 nan 0.000 0.449 617 D N -0.869 119.550 120.400 0.032 0.000 2.309 617 D HA -0.205 4.434 4.640 -0.001 0.000 0.212 617 D C 1.721 178.055 176.300 0.057 0.000 0.968 617 D CA 0.796 54.819 54.000 0.037 0.000 0.882 617 D CB 0.045 40.856 40.800 0.019 0.000 0.918 617 D HN 0.191 nan 8.370 nan 0.000 0.503 618 H N 0.309 119.347 119.070 -0.054 0.000 2.326 618 H HA -0.054 4.502 4.556 -0.001 0.000 0.301 618 H C 2.117 177.364 175.328 -0.134 0.000 1.081 618 H CA 1.349 57.338 56.048 -0.099 0.000 1.334 618 H CB -0.319 29.358 29.762 -0.142 0.000 1.385 618 H HN 0.264 nan 8.280 nan 0.000 0.504 619 I N 0.421 121.023 120.570 0.052 0.000 2.163 619 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 619 I C 2.926 179.060 176.117 0.029 0.000 1.085 619 I CA 1.123 62.407 61.300 -0.027 0.000 1.347 619 I CB -0.569 37.406 38.000 -0.042 0.000 1.044 619 I HN 0.206 nan 8.210 nan 0.000 0.408 620 A N 0.453 123.309 122.820 0.060 0.000 1.917 620 A HA -0.289 4.031 4.320 -0.001 0.000 0.219 620 A C 2.285 179.950 177.584 0.136 0.000 1.182 620 A CA 1.887 53.981 52.037 0.095 0.000 0.633 620 A CB -0.688 18.361 19.000 0.082 0.000 0.819 620 A HN 0.537 nan 8.150 nan 0.000 0.448 621 Q N -0.727 119.156 119.800 0.137 0.000 2.119 621 Q HA -0.057 4.282 4.340 -0.001 0.000 0.201 621 Q C 2.073 178.224 176.000 0.251 0.000 0.972 621 Q CA 1.341 57.279 55.803 0.225 0.000 0.847 621 Q CB -0.276 28.630 28.738 0.280 0.000 0.903 621 Q HN 0.757 nan 8.270 nan 0.000 0.433 622 I N 0.622 121.231 120.570 0.064 0.000 2.163 622 I HA -0.262 3.908 4.170 -0.001 0.000 0.240 622 I C 2.124 178.302 176.117 0.102 0.000 1.081 622 I CA 0.814 62.126 61.300 0.020 0.000 1.353 622 I CB -0.306 37.615 38.000 -0.131 0.000 1.054 622 I HN 0.213 nan 8.210 nan 0.000 0.407 623 I N 0.811 121.423 120.570 0.070 0.000 2.208 623 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 623 I C 2.513 178.654 176.117 0.040 0.000 1.097 623 I CA 1.664 62.992 61.300 0.046 0.000 1.363 623 I CB -1.337 36.725 38.000 0.103 0.000 1.051 623 I HN 0.394 nan 8.210 nan 0.000 0.413 624 E N 0.661 120.989 120.200 0.213 0.000 2.118 624 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 624 E C 2.216 178.953 176.600 0.230 0.000 0.992 624 E CA 1.221 57.837 56.400 0.359 0.000 0.804 624 E CB 0.022 29.932 29.700 0.350 0.000 0.741 624 E HN 0.333 nan 8.360 nan 0.000 0.458 625 L N -0.284 121.047 121.223 0.180 0.000 2.202 625 L HA 0.108 4.448 4.340 -0.001 0.000 0.205 625 L C 1.338 178.222 176.870 0.024 0.000 1.083 625 L CA 1.107 56.021 54.840 0.123 0.000 0.790 625 L CB 0.344 42.511 42.059 0.181 0.000 0.942 625 L HN 0.106 nan 8.230 nan 0.000 0.452 626 L N -0.189 121.044 121.223 0.016 0.000 2.965 626 L HA 0.491 4.830 4.340 -0.001 0.000 0.254 626 L C 0.891 177.682 176.870 -0.131 0.000 1.220 626 L CA -0.099 54.725 54.840 -0.026 0.000 1.023 626 L CB -0.588 41.517 42.059 0.078 0.000 1.355 626 L HN 0.313 nan 8.230 nan 0.000 0.545 627 G N 0.713 109.315 108.800 -0.331 0.000 2.749 627 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.242 627 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.242 627 G C -0.168 174.582 174.900 -0.250 0.000 1.364 627 G CA -0.765 44.020 45.100 -0.525 0.000 0.888 627 G HN 0.238 nan 8.290 nan 0.000 0.566 628 E N -0.366 119.734 120.200 -0.166 0.000 2.436 628 E HA 0.294 4.643 4.350 -0.001 0.000 0.262 628 E C 0.847 177.432 176.600 -0.024 0.000 1.063 628 E CA 0.133 56.514 56.400 -0.032 0.000 0.944 628 E CB 0.344 30.054 29.700 0.018 0.000 0.950 628 E HN 0.802 nan 8.360 nan 0.000 0.444 629 L N 0.050 121.270 121.223 -0.005 0.000 2.379 629 L HA 0.551 4.890 4.340 -0.001 0.000 0.269 629 L C -2.214 174.664 176.870 0.013 0.000 1.084 629 L CA -2.198 52.641 54.840 -0.002 0.000 0.802 629 L CB -0.739 41.308 42.059 -0.020 0.000 1.175 629 L HN 0.142 nan 8.230 nan 0.000 0.448 630 P HA 0.074 nan 4.420 nan 0.000 0.266 630 P C 0.600 177.934 177.300 0.056 0.000 1.193 630 P CA 0.213 63.346 63.100 0.055 0.000 0.770 630 P CB 0.583 32.341 31.700 0.096 0.000 0.836 631 S N 1.133 116.870 115.700 0.061 0.000 2.474 631 S HA -0.221 4.249 4.470 -0.001 0.000 0.235 631 S C 1.814 176.451 174.600 0.062 0.000 0.997 631 S CA 0.496 58.724 58.200 0.046 0.000 0.949 631 S CB -1.152 62.074 63.200 0.043 0.000 0.766 631 S HN 0.520 nan 8.310 nan 0.000 0.517 632 Y N 2.466 122.752 120.300 -0.023 0.000 2.181 632 Y HA -0.012 4.538 4.550 -0.001 0.000 0.288 632 Y C 1.881 177.769 175.900 -0.021 0.000 1.146 632 Y CA 1.250 59.334 58.100 -0.027 0.000 1.164 632 Y CB -0.520 37.914 38.460 -0.043 0.000 0.982 632 Y HN 0.227 nan 8.280 nan 0.000 0.515 633 L N -0.599 120.542 121.223 -0.137 0.000 2.017 633 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 633 L C 2.466 179.227 176.870 -0.183 0.000 1.073 633 L CA 1.574 56.286 54.840 -0.213 0.000 0.745 633 L CB -0.710 41.297 42.059 -0.087 0.000 0.894 633 L HN 0.281 nan 8.230 nan 0.000 0.432 634 L N -0.885 120.276 121.223 -0.103 0.000 2.056 634 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 634 L C 2.752 179.571 176.870 -0.086 0.000 1.078 634 L CA 0.971 55.768 54.840 -0.073 0.000 0.749 634 L CB -0.614 41.423 42.059 -0.037 0.000 0.901 634 L HN 0.223 nan 8.230 nan 0.000 0.433 635 R N 0.815 121.259 120.500 -0.094 0.000 2.139 635 R HA -0.181 4.159 4.340 -0.001 0.000 0.243 635 R C 0.776 177.006 176.300 -0.117 0.000 1.145 635 R CA 1.988 58.039 56.100 -0.081 0.000 0.976 635 R CB -0.027 30.247 30.300 -0.044 0.000 0.866 635 R HN 0.448 nan 8.270 nan 0.000 0.449 636 N N -1.600 116.978 118.700 -0.205 0.000 2.197 636 N HA 0.131 4.871 4.740 -0.001 0.000 0.228 636 N C -0.487 174.946 175.510 -0.129 0.000 1.212 636 N CA 0.159 53.100 53.050 -0.182 0.000 0.883 636 N CB 1.651 39.970 38.487 -0.279 0.000 1.107 636 N HN 0.100 nan 8.380 nan 0.000 0.519 637 G N 0.829 109.565 108.800 -0.107 0.000 2.439 637 G HA2 0.040 3.999 3.960 -0.001 0.000 0.298 637 G HA3 0.040 3.999 3.960 -0.001 0.000 0.298 637 G C 0.781 175.683 174.900 0.004 0.000 1.044 637 G CA -0.316 44.761 45.100 -0.037 0.000 1.168 637 G HN 0.119 nan 8.290 nan 0.000 0.433 638 K N 1.706 122.127 120.400 0.036 0.000 2.059 638 K HA -0.202 4.117 4.320 -0.001 0.000 0.212 638 K C 0.747 177.244 176.600 -0.171 0.000 1.050 638 K CA 1.585 57.825 56.287 -0.078 0.000 0.927 638 K CB -0.105 32.327 32.500 -0.113 0.000 0.714 638 K HN 0.684 nan 8.250 nan 0.000 0.447 639 Y N 0.720 120.996 120.300 -0.039 0.000 2.495 639 Y HA 0.067 4.616 4.550 -0.001 0.000 0.293 639 Y C 1.890 177.764 175.900 -0.043 0.000 1.186 639 Y CA 0.073 58.151 58.100 -0.037 0.000 1.266 639 Y CB -0.455 37.982 38.460 -0.039 0.000 1.101 639 Y HN 0.017 nan 8.280 nan 0.000 0.517 640 T N -0.301 114.291 114.554 0.063 0.000 2.684 640 T HA -0.281 4.069 4.350 -0.001 0.000 0.267 640 T C 2.548 177.256 174.700 0.013 0.000 1.036 640 T CA 2.146 64.258 62.100 0.021 0.000 1.148 640 T CB -0.232 68.630 68.868 -0.011 0.000 0.863 640 T HN 0.563 nan 8.240 nan 0.000 0.436 641 R N 1.207 121.705 120.500 -0.003 0.000 2.117 641 R HA -0.116 4.223 4.340 -0.001 0.000 0.243 641 R C 2.637 178.942 176.300 0.008 0.000 1.143 641 R CA 2.745 58.841 56.100 -0.007 0.000 0.968 641 R CB -2.159 28.126 30.300 -0.025 0.000 0.863 641 R HN 0.685 nan 8.270 nan 0.000 0.444 642 T N -0.738 113.833 114.554 0.028 0.000 2.580 642 T HA 0.275 4.624 4.350 -0.001 0.000 0.265 642 T C 1.461 176.179 174.700 0.030 0.000 1.063 642 T CA 2.254 64.379 62.100 0.042 0.000 1.170 642 T CB -0.768 68.154 68.868 0.090 0.000 0.863 642 T HN 1.073 nan 8.240 nan 0.000 0.418 643 F N -0.241 119.727 119.950 0.029 0.000 2.382 643 F HA 0.664 5.190 4.527 -0.001 0.000 0.331 643 F C 0.147 175.953 175.800 0.010 0.000 1.121 643 F CA -1.192 56.816 58.000 0.014 0.000 1.183 643 F CB -0.653 38.349 39.000 0.003 0.000 1.207 643 F HN 1.111 nan 8.300 nan 0.000 0.555 655 K N 1.049 121.444 120.400 -0.009 0.000 2.138 655 K HA 0.629 4.948 4.320 -0.001 0.000 0.251 655 K C -0.657 175.929 176.600 -0.024 0.000 1.015 655 K CA -0.057 56.213 56.287 -0.028 0.000 0.917 655 K CB 0.581 33.061 32.500 -0.033 0.000 1.021 655 K HN 0.279 nan 8.250 nan 0.000 0.485 656 L N 1.031 122.210 121.223 -0.072 0.000 2.811 656 L HA 0.187 4.527 4.340 -0.001 0.000 0.251 656 L C -0.442 176.268 176.870 -0.267 0.000 0.971 656 L CA -0.569 54.228 54.840 -0.073 0.000 0.990 656 L CB 1.389 43.459 42.059 0.018 0.000 1.320 656 L HN 0.756 nan 8.230 nan 0.000 0.473 657 K N 2.427 122.738 120.400 -0.148 0.000 2.117 657 K HA 0.797 5.116 4.320 -0.001 0.000 0.240 657 K C -0.918 175.688 176.600 0.011 0.000 1.031 657 K CA 0.175 56.346 56.287 -0.192 0.000 0.909 657 K CB 0.809 33.258 32.500 -0.085 0.000 1.097 657 K HN 0.382 nan 8.250 nan 0.000 0.492 658 F N -0.561 119.444 119.950 0.091 0.000 2.518 658 F HA 0.478 5.004 4.527 -0.001 0.000 0.323 658 F C -0.681 175.271 175.800 0.253 0.000 1.129 658 F CA -0.915 57.175 58.000 0.149 0.000 0.920 658 F CB 1.849 40.916 39.000 0.111 0.000 1.160 658 F HN 0.634 nan 8.300 nan 0.000 0.440 659 W N 7.454 128.896 121.300 0.236 0.000 2.538 659 W HA 0.440 5.099 4.660 -0.001 0.000 0.291 659 W C -2.949 173.625 176.519 0.092 0.000 1.020 659 W CA -3.206 54.221 57.345 0.136 0.000 1.375 659 W CB 0.793 30.319 29.460 0.111 0.000 1.247 659 W HN 0.187 nan 8.180 nan 0.000 0.377 660 P HA -0.101 nan 4.420 nan 0.000 0.268 660 P C 1.142 178.325 177.300 -0.194 0.000 1.208 660 P CA -0.046 63.034 63.100 -0.034 0.000 0.777 660 P CB 0.825 32.529 31.700 0.006 0.000 0.875 661 L N 3.058 124.176 121.223 -0.174 0.000 2.043 661 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 661 L C 2.031 178.792 176.870 -0.180 0.000 1.075 661 L CA 1.986 56.701 54.840 -0.208 0.000 0.752 661 L CB -1.229 40.723 42.059 -0.177 0.000 0.891 661 L HN 0.492 nan 8.230 nan 0.000 0.432 662 E N -0.929 119.193 120.200 -0.130 0.000 2.085 662 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 662 E C 1.698 178.251 176.600 -0.079 0.000 0.994 662 E CA 1.536 57.883 56.400 -0.088 0.000 0.801 662 E CB -0.064 29.608 29.700 -0.047 0.000 0.743 662 E HN 0.602 nan 8.360 nan 0.000 0.453 663 D N 0.019 120.349 120.400 -0.116 0.000 2.144 663 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 663 D C 2.110 178.237 176.300 -0.288 0.000 0.978 663 D CA 0.882 54.831 54.000 -0.084 0.000 0.833 663 D CB -0.090 40.739 40.800 0.049 0.000 0.961 663 D HN 0.136 nan 8.370 nan 0.000 0.470 664 V N 1.464 120.971 119.914 -0.678 0.000 2.343 664 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 664 V C 2.668 178.716 176.094 -0.076 0.000 1.051 664 V CA 1.211 63.037 62.300 -0.789 0.000 1.036 664 V CB -0.492 30.938 31.823 -0.656 0.000 0.654 664 V HN 0.182 nan 8.190 nan 0.000 0.451 665 L N -0.619 120.640 121.223 0.061 0.000 2.093 665 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 665 L C 2.573 179.648 176.870 0.342 0.000 1.085 665 L CA 1.777 56.794 54.840 0.295 0.000 0.755 665 L CB -0.907 41.169 42.059 0.028 0.000 0.904 665 L HN 0.342 nan 8.230 nan 0.000 0.435 666 T N -0.854 113.807 114.554 0.177 0.000 2.770 666 T HA -0.117 4.233 4.350 -0.001 0.000 0.258 666 T C 1.762 176.550 174.700 0.147 0.000 1.039 666 T CA 1.110 63.311 62.100 0.169 0.000 1.143 666 T CB -0.031 68.909 68.868 0.120 0.000 0.866 666 T HN 0.303 nan 8.240 nan 0.000 0.428 667 E N 0.849 121.145 120.200 0.159 0.000 2.028 667 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 667 E C 2.268 178.962 176.600 0.156 0.000 0.988 667 E CA 1.036 57.559 56.400 0.206 0.000 0.799 667 E CB -0.015 29.927 29.700 0.402 0.000 0.755 667 E HN 0.316 nan 8.360 nan 0.000 0.447 668 K N -0.214 120.256 120.400 0.116 0.000 2.098 668 K HA -0.058 4.262 4.320 -0.001 0.000 0.203 668 K C 1.257 177.646 176.600 -0.353 0.000 1.051 668 K CA 0.895 57.114 56.287 -0.113 0.000 0.957 668 K CB 0.137 32.503 32.500 -0.224 0.000 0.738 668 K HN 0.135 nan 8.250 nan 0.000 0.447 669 Y N 0.761 121.112 120.300 0.086 0.000 2.457 669 Y HA 0.234 4.783 4.550 -0.001 0.000 0.263 669 Y C -0.134 175.688 175.900 -0.129 0.000 1.164 669 Y CA -0.126 57.976 58.100 0.003 0.000 1.274 669 Y CB 0.530 39.048 38.460 0.097 0.000 1.097 669 Y HN -0.038 nan 8.280 nan 0.000 0.523 670 K N -0.442 119.988 120.400 0.051 0.000 3.069 670 K HA -0.234 4.085 4.320 -0.001 0.000 0.267 670 K C -0.716 175.855 176.600 -0.049 0.000 1.082 670 K CA 0.278 56.562 56.287 -0.006 0.000 0.782 670 K CB -2.216 30.250 32.500 -0.057 0.000 1.230 670 K HN 0.222 nan 8.250 nan 0.000 0.488 671 F N 1.688 121.677 119.950 0.065 0.000 2.429 671 F HA 0.049 4.575 4.527 -0.001 0.000 0.348 671 F C 1.671 177.491 175.800 0.033 0.000 1.109 671 F CA 0.211 58.235 58.000 0.040 0.000 1.232 671 F CB 0.762 39.773 39.000 0.019 0.000 1.157 671 F HN 0.123 nan 8.300 nan 0.000 0.564 672 S N 2.608 118.443 115.700 0.224 0.000 2.572 672 S HA 0.007 4.476 4.470 -0.001 0.000 0.267 672 S C 1.240 175.920 174.600 0.134 0.000 1.361 672 S CA -0.544 57.739 58.200 0.138 0.000 1.009 672 S CB 0.742 64.009 63.200 0.112 0.000 0.888 672 S HN 0.835 nan 8.310 nan 0.000 0.553 673 K N 0.342 120.797 120.400 0.091 0.000 2.147 673 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 673 K C 1.204 177.840 176.600 0.060 0.000 1.049 673 K CA 1.721 58.051 56.287 0.071 0.000 0.936 673 K CB -0.249 32.284 32.500 0.056 0.000 0.722 673 K HN 0.668 nan 8.250 nan 0.000 0.446 674 D N 0.296 120.736 120.400 0.066 0.000 2.103 674 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 674 D C 1.834 178.172 176.300 0.062 0.000 0.978 674 D CA 1.018 55.054 54.000 0.060 0.000 0.829 674 D CB 0.052 40.889 40.800 0.062 0.000 0.981 674 D HN 0.228 nan 8.370 nan 0.000 0.464 675 E N 1.244 121.498 120.200 0.091 0.000 2.051 675 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 675 E C 1.918 178.479 176.600 -0.066 0.000 0.991 675 E CA 1.393 57.843 56.400 0.084 0.000 0.799 675 E CB -0.310 29.527 29.700 0.228 0.000 0.748 675 E HN 0.139 nan 8.360 nan 0.000 0.449 676 A N 0.803 123.607 122.820 -0.027 0.000 1.908 676 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 676 A C 2.093 179.602 177.584 -0.126 0.000 1.181 676 A CA 2.075 54.042 52.037 -0.117 0.000 0.627 676 A CB -0.511 18.497 19.000 0.012 0.000 0.818 676 A HN 0.229 nan 8.150 nan 0.000 0.445 677 K N -0.813 119.558 120.400 -0.049 0.000 2.057 677 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 677 K C 2.160 178.743 176.600 -0.029 0.000 1.050 677 K CA 1.434 57.703 56.287 -0.030 0.000 0.935 677 K CB -0.119 32.387 32.500 0.010 0.000 0.715 677 K HN 0.702 nan 8.250 nan 0.000 0.439 678 E N 1.111 121.296 120.200 -0.025 0.000 2.047 678 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 678 E C 1.949 178.442 176.600 -0.179 0.000 0.987 678 E CA 0.989 57.400 56.400 0.020 0.000 0.799 678 E CB 0.036 29.797 29.700 0.100 0.000 0.752 678 E HN 0.221 nan 8.360 nan 0.000 0.449 679 I N 0.371 120.670 120.570 -0.451 0.000 2.226 679 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 679 I C 2.678 178.547 176.117 -0.413 0.000 1.100 679 I CA 0.934 61.782 61.300 -0.754 0.000 1.374 679 I CB -0.319 37.145 38.000 -0.894 0.000 1.057 679 I HN 0.137 nan 8.210 nan 0.000 0.413 680 S N 0.519 116.057 115.700 -0.270 0.000 2.382 680 S HA -0.204 4.265 4.470 -0.001 0.000 0.228 680 S C 1.644 176.183 174.600 -0.102 0.000 1.027 680 S CA 1.559 59.653 58.200 -0.177 0.000 0.991 680 S CB -0.272 62.850 63.200 -0.129 0.000 0.823 680 S HN 0.364 nan 8.310 nan 0.000 0.469 681 D N -0.048 120.342 120.400 -0.016 0.000 2.310 681 D HA -0.015 4.624 4.640 -0.001 0.000 0.212 681 D C 1.283 177.695 176.300 0.187 0.000 0.965 681 D CA 0.533 54.623 54.000 0.150 0.000 0.879 681 D CB -0.200 40.802 40.800 0.336 0.000 0.921 681 D HN 0.486 nan 8.370 nan 0.000 0.510 682 F N 0.630 120.370 119.950 -0.350 0.000 2.220 682 F HA 0.108 4.634 4.527 -0.001 0.000 0.290 682 F C 1.933 177.546 175.800 -0.312 0.000 1.080 682 F CA 0.718 58.330 58.000 -0.645 0.000 1.318 682 F CB -0.264 38.228 39.000 -0.845 0.000 1.063 682 F HN -0.174 nan 8.300 nan 0.000 0.498 683 L N -0.913 120.075 121.223 -0.391 0.000 2.209 683 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 683 L C 2.408 179.115 176.870 -0.271 0.000 1.094 683 L CA 0.897 55.486 54.840 -0.419 0.000 0.790 683 L CB -0.944 40.918 42.059 -0.328 0.000 0.932 683 L HN 0.021 nan 8.230 nan 0.000 0.447 684 S N 0.519 116.112 115.700 -0.178 0.000 2.374 684 S HA -0.120 4.350 4.470 -0.001 0.000 0.227 684 S C -0.438 174.125 174.600 -0.062 0.000 1.037 684 S CA 1.620 59.752 58.200 -0.114 0.000 1.024 684 S CB -1.107 62.045 63.200 -0.080 0.000 0.861 684 S HN 0.291 nan 8.310 nan 0.000 0.456 685 P HA -0.018 nan 4.420 nan 0.000 0.218 685 P C 1.288 178.618 177.300 0.050 0.000 1.149 685 P CA 1.072 64.200 63.100 0.047 0.000 0.817 685 P CB -0.094 31.695 31.700 0.147 0.000 0.785 686 M N -1.831 117.743 119.600 -0.043 0.000 2.319 686 M HA -0.029 4.451 4.480 -0.001 0.000 0.265 686 M C 1.296 177.599 176.300 0.005 0.000 1.068 686 M CA 1.302 56.589 55.300 -0.022 0.000 1.118 686 M CB -0.448 32.051 32.600 -0.169 0.000 1.395 686 M HN -0.082 nan 8.290 nan 0.000 0.435 687 L N 0.334 121.506 121.223 -0.085 0.000 2.685 687 L HA 0.102 4.441 4.340 -0.001 0.000 0.233 687 L C 0.663 177.648 176.870 0.192 0.000 1.173 687 L CA -0.449 54.318 54.840 -0.121 0.000 0.961 687 L CB -0.401 41.456 42.059 -0.338 0.000 1.217 687 L HN 0.168 nan 8.230 nan 0.000 0.478 688 Q N 1.424 121.343 119.800 0.198 0.000 2.242 688 Q HA -0.035 4.304 4.340 -0.001 0.000 0.284 688 Q C 0.932 177.091 176.000 0.265 0.000 1.130 688 Q CA 0.603 56.521 55.803 0.192 0.000 0.940 688 Q CB 0.609 29.446 28.738 0.164 0.000 1.146 688 Q HN 0.383 nan 8.270 nan 0.000 0.388 689 L N 2.006 123.363 121.223 0.223 0.000 2.189 689 L HA -0.125 4.214 4.340 -0.001 0.000 0.214 689 L C 0.905 177.841 176.870 0.110 0.000 1.097 689 L CA 1.050 55.989 54.840 0.164 0.000 0.764 689 L CB -0.205 41.913 42.059 0.098 0.000 0.900 689 L HN 0.661 nan 8.230 nan 0.000 0.436 690 D N 0.413 120.884 120.400 0.118 0.000 2.380 690 D HA 0.089 4.728 4.640 -0.001 0.000 0.230 690 D C -1.473 174.904 176.300 0.128 0.000 1.154 690 D CA -2.201 51.867 54.000 0.113 0.000 0.859 690 D CB 1.453 42.274 40.800 0.035 0.000 1.045 690 D HN -0.049 nan 8.370 nan 0.000 0.495 691 P HA -0.174 nan 4.420 nan 0.000 0.218 691 P C 1.064 178.519 177.300 0.258 0.000 1.146 691 P CA 0.857 64.081 63.100 0.208 0.000 0.813 691 P CB 0.415 32.249 31.700 0.223 0.000 0.778 692 R N 0.037 120.519 120.500 -0.029 0.000 2.189 692 R HA 0.003 4.342 4.340 -0.001 0.000 0.223 692 R C 2.213 178.529 176.300 0.026 0.000 1.092 692 R CA 0.995 56.935 56.100 -0.267 0.000 0.989 692 R CB -0.173 29.619 30.300 -0.846 0.000 0.876 692 R HN 0.304 nan 8.270 nan 0.000 0.457 693 K N -0.004 120.437 120.400 0.068 0.000 2.354 693 K HA 0.074 4.394 4.320 -0.001 0.000 0.194 693 K C 0.540 177.248 176.600 0.181 0.000 1.045 693 K CA -0.282 56.053 56.287 0.080 0.000 1.026 693 K CB 0.434 32.946 32.500 0.021 0.000 0.866 693 K HN -0.020 nan 8.250 nan 0.000 0.530 694 R N 1.904 122.599 120.500 0.324 0.000 2.523 694 R HA -0.005 4.334 4.340 -0.001 0.000 0.281 694 R C -0.417 176.125 176.300 0.403 0.000 0.969 694 R CA -0.061 56.276 56.100 0.395 0.000 1.093 694 R CB 0.342 30.936 30.300 0.489 0.000 0.917 694 R HN 0.073 nan 8.270 nan 0.000 0.408 695 A N 4.267 127.247 122.820 0.266 0.000 2.407 695 A HA 0.105 4.424 4.320 -0.001 0.000 0.248 695 A C -0.313 177.397 177.584 0.211 0.000 1.082 695 A CA -0.461 51.666 52.037 0.151 0.000 0.785 695 A CB 0.273 19.364 19.000 0.151 0.000 1.020 695 A HN 0.883 nan 8.150 nan 0.000 0.489 696 D N 0.989 121.362 120.400 -0.046 0.000 2.312 696 D HA 0.391 5.030 4.640 -0.001 0.000 0.248 696 D C 0.988 177.390 176.300 0.170 0.000 1.086 696 D CA 0.124 54.152 54.000 0.046 0.000 0.948 696 D CB 1.451 42.053 40.800 -0.331 0.000 1.162 696 D HN 0.397 nan 8.370 nan 0.000 0.446 697 A N 1.707 124.686 122.820 0.264 0.000 1.933 697 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 697 A C 2.092 179.750 177.584 0.123 0.000 1.175 697 A CA 2.057 54.198 52.037 0.172 0.000 0.628 697 A CB -1.365 17.727 19.000 0.153 0.000 0.814 697 A HN 0.739 nan 8.150 nan 0.000 0.444 698 G N -0.370 108.495 108.800 0.108 0.000 2.514 698 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.217 698 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.217 698 G C 1.603 176.539 174.900 0.060 0.000 1.198 698 G CA 1.390 46.536 45.100 0.078 0.000 0.780 698 G HN 0.762 nan 8.290 nan 0.000 0.565 699 G N 0.632 109.455 108.800 0.039 0.000 2.442 699 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.219 699 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.219 699 G C 1.785 176.713 174.900 0.047 0.000 1.141 699 G CA 0.719 45.832 45.100 0.022 0.000 0.763 699 G HN 0.431 nan 8.290 nan 0.000 0.554 700 L N 0.511 121.792 121.223 0.097 0.000 2.362 700 L HA -0.034 4.305 4.340 -0.001 0.000 0.219 700 L C 2.772 179.798 176.870 0.260 0.000 1.134 700 L CA -0.070 54.882 54.840 0.187 0.000 0.807 700 L CB -0.168 41.976 42.059 0.142 0.000 0.927 700 L HN 0.077 nan 8.230 nan 0.000 0.447 701 V N 0.002 120.010 119.914 0.157 0.000 2.490 701 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 701 V C 1.675 177.822 176.094 0.088 0.000 1.061 701 V CA 1.471 63.846 62.300 0.125 0.000 1.064 701 V CB -0.528 31.341 31.823 0.075 0.000 0.670 701 V HN 0.576 nan 8.190 nan 0.000 0.461 702 N N -1.120 117.617 118.700 0.061 0.000 2.383 702 N HA -0.025 4.714 4.740 -0.001 0.000 0.192 702 N C 0.674 176.171 175.510 -0.021 0.000 1.141 702 N CA 0.088 53.139 53.050 0.002 0.000 0.851 702 N CB -0.254 38.214 38.487 -0.032 0.000 0.976 702 N HN 0.550 nan 8.380 nan 0.000 0.465 703 H N 3.008 122.063 119.070 -0.026 0.000 2.815 703 H HA 0.044 4.599 4.556 -0.001 0.000 0.350 703 H C -1.249 174.047 175.328 -0.055 0.000 1.080 703 H CA -0.861 55.161 56.048 -0.042 0.000 1.433 703 H CB 1.551 31.400 29.762 0.144 0.000 1.432 703 H HN -0.015 nan 8.280 nan 0.000 0.592 704 P HA -0.170 nan 4.420 nan 0.000 0.221 704 P C 1.496 178.836 177.300 0.067 0.000 1.145 704 P CA 0.965 64.006 63.100 -0.098 0.000 0.795 704 P CB -0.148 31.463 31.700 -0.148 0.000 0.775 705 W N 0.894 122.241 121.300 0.079 0.000 2.465 705 W HA -0.020 4.640 4.660 -0.001 0.000 0.268 705 W C 1.589 177.953 176.519 -0.258 0.000 1.242 705 W CA 1.046 58.314 57.345 -0.128 0.000 1.248 705 W CB -0.540 28.725 29.460 -0.326 0.000 1.118 705 W HN -0.192 nan 8.180 nan 0.000 0.587 706 L N 0.973 122.063 121.223 -0.222 0.000 2.700 706 L HA 0.096 4.435 4.340 -0.001 0.000 0.234 706 L C 1.956 178.695 176.870 -0.217 0.000 1.156 706 L CA 0.037 54.684 54.840 -0.321 0.000 0.946 706 L CB -0.453 41.482 42.059 -0.207 0.000 1.216 706 L HN -0.235 nan 8.230 nan 0.000 0.493 707 K N 1.621 121.917 120.400 -0.173 0.000 2.148 707 K HA -0.160 4.160 4.320 -0.001 0.000 0.204 707 K C 1.152 177.663 176.600 -0.149 0.000 1.050 707 K CA 1.625 57.833 56.287 -0.131 0.000 0.942 707 K CB -0.004 32.436 32.500 -0.099 0.000 0.724 707 K HN 0.360 nan 8.250 nan 0.000 0.446 708 D N -1.270 119.009 120.400 -0.202 0.000 2.388 708 D HA 0.031 4.670 4.640 -0.001 0.000 0.221 708 D C -0.536 175.631 176.300 -0.222 0.000 1.133 708 D CA -0.224 53.663 54.000 -0.189 0.000 0.831 708 D CB -0.472 40.218 40.800 -0.183 0.000 0.962 708 D HN -0.152 nan 8.370 nan 0.000 0.502 709 T N 1.667 116.074 114.554 -0.245 0.000 2.866 709 T HA 0.027 4.377 4.350 -0.001 0.000 0.293 709 T C 0.768 175.364 174.700 -0.173 0.000 1.005 709 T CA -0.169 61.786 62.100 -0.242 0.000 1.162 709 T CB 0.255 68.993 68.868 -0.218 0.000 0.968 709 T HN 0.182 nan 8.240 nan 0.000 0.530 710 L N 3.120 124.239 121.223 -0.174 0.000 2.540 710 L HA 0.201 4.540 4.340 -0.001 0.000 0.276 710 L C 1.722 178.540 176.870 -0.088 0.000 1.212 710 L CA 0.367 55.129 54.840 -0.129 0.000 0.893 710 L CB -0.215 41.759 42.059 -0.141 0.000 1.138 710 L HN 1.047 nan 8.230 nan 0.000 0.491 711 G N 3.595 112.355 108.800 -0.066 0.000 2.175 711 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.265 711 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.265 711 G C 0.486 175.363 174.900 -0.037 0.000 0.979 711 G CA 0.786 45.861 45.100 -0.041 0.000 0.663 711 G HN 0.665 nan 8.290 nan 0.000 0.533 712 M N -1.210 118.356 119.600 -0.056 0.000 2.783 712 M HA 0.269 4.748 4.480 -0.001 0.000 0.443 712 M C 1.217 177.479 176.300 -0.063 0.000 1.265 712 M CA 0.011 55.282 55.300 -0.049 0.000 0.844 712 M CB 0.661 33.229 32.600 -0.054 0.000 1.596 712 M HN 0.064 nan 8.290 nan 0.000 0.546 713 E N 2.191 122.348 120.200 -0.071 0.000 2.048 713 E HA -0.192 4.157 4.350 -0.001 0.000 0.202 713 E C 1.156 177.721 176.600 -0.060 0.000 1.021 713 E CA 1.687 58.041 56.400 -0.076 0.000 0.825 713 E CB 0.050 29.706 29.700 -0.074 0.000 0.756 713 E HN 0.442 nan 8.360 nan 0.000 0.454 714 E N 0.296 120.469 120.200 -0.044 0.000 2.370 714 E HA 0.137 4.486 4.350 -0.001 0.000 0.194 714 E C 0.014 176.598 176.600 -0.025 0.000 1.057 714 E CA -0.034 56.345 56.400 -0.035 0.000 1.011 714 E CB -0.104 29.578 29.700 -0.029 0.000 1.132 714 E HN 0.318 nan 8.360 nan 0.000 0.450 715 I N 2.809 123.364 120.570 -0.025 0.000 2.441 715 I HA 0.177 4.346 4.170 -0.001 0.000 0.287 715 I C 0.708 176.819 176.117 -0.010 0.000 1.049 715 I CA -0.163 61.130 61.300 -0.012 0.000 1.381 715 I CB 0.530 38.525 38.000 -0.007 0.000 1.409 715 I HN 0.040 nan 8.210 nan 0.000 0.523 716 R N 4.173 124.673 120.500 -0.000 0.000 2.781 716 R HA 0.671 5.010 4.340 -0.001 0.000 0.269 716 R C -2.048 174.261 176.300 0.015 0.000 1.025 716 R CA -0.884 55.218 56.100 0.003 0.000 0.914 716 R CB 1.623 31.919 30.300 -0.007 0.000 1.236 716 R HN 0.218 nan 8.270 nan 0.000 0.465 717 V N 2.637 122.562 119.914 0.019 0.000 2.257 717 V HA 0.234 4.353 4.120 -0.001 0.000 0.269 717 V C -1.798 174.305 176.094 0.016 0.000 1.040 717 V CA -1.807 60.508 62.300 0.027 0.000 0.813 717 V CB 1.058 32.904 31.823 0.039 0.000 1.065 717 V HN 0.721 nan 8.190 nan 0.000 0.457 718 P HA -0.192 nan 4.420 nan 0.000 0.215 718 P C 1.063 178.367 177.300 0.007 0.000 1.163 718 P CA 1.488 64.593 63.100 0.007 0.000 0.894 718 P CB 0.135 31.841 31.700 0.009 0.000 0.791 719 D N -1.810 118.596 120.400 0.011 0.000 2.352 719 D HA -0.051 4.588 4.640 -0.001 0.000 0.232 719 D C 0.238 176.539 176.300 0.002 0.000 1.055 719 D CA 0.484 54.488 54.000 0.008 0.000 0.891 719 D CB -0.343 40.464 40.800 0.012 0.000 0.897 719 D HN 0.041 nan 8.370 nan 0.000 0.529 720 R N 1.117 121.619 120.500 0.002 0.000 2.451 720 R HA 0.270 4.609 4.340 -0.001 0.000 0.307 720 R C -0.396 175.899 176.300 -0.008 0.000 0.965 720 R CA -0.545 55.551 56.100 -0.006 0.000 0.865 720 R CB 1.206 31.507 30.300 0.002 0.000 1.174 720 R HN 0.264 nan 8.270 nan 0.000 0.455 721 E N 2.894 123.088 120.200 -0.011 0.000 2.376 721 E HA 0.001 4.350 4.350 -0.001 0.000 0.266 721 E C -0.406 176.189 176.600 -0.009 0.000 1.009 721 E CA -0.546 55.850 56.400 -0.006 0.000 0.902 721 E CB 0.765 30.468 29.700 0.005 0.000 0.972 721 E HN 0.285 nan 8.360 nan 0.000 0.439 722 L N 5.975 127.174 121.223 -0.040 0.000 2.490 722 L HA -0.066 4.273 4.340 -0.001 0.000 0.274 722 L C -0.324 176.531 176.870 -0.025 0.000 1.201 722 L CA 0.859 55.623 54.840 -0.128 0.000 0.869 722 L CB -0.403 41.487 42.059 -0.281 0.000 1.123 722 L HN 0.885 nan 8.230 nan 0.000 0.484 723 Y N 1.013 121.357 120.300 0.074 0.000 4.929 723 Y HA -0.261 4.289 4.550 -0.001 0.000 0.253 723 Y C 1.286 177.198 175.900 0.019 0.000 0.946 723 Y CA 0.223 58.359 58.100 0.060 0.000 1.905 723 Y CB -1.825 36.668 38.460 0.055 0.000 1.400 723 Y HN 0.854 nan 8.280 nan 0.000 0.531 724 G N 1.303 110.177 108.800 0.123 0.000 2.544 724 G HA2 0.374 4.334 3.960 -0.001 0.000 0.242 724 G HA3 0.374 4.334 3.960 -0.001 0.000 0.242 724 G C 0.255 175.141 174.900 -0.022 0.000 1.247 724 G CA 0.207 45.328 45.100 0.036 0.000 0.840 724 G HN 0.453 nan 8.290 nan 0.000 0.578 725 S N -0.057 115.601 115.700 -0.070 0.000 2.652 725 S HA 0.522 4.992 4.470 -0.001 0.000 0.270 725 S C 1.267 175.613 174.600 -0.425 0.000 1.243 725 S CA -0.001 58.107 58.200 -0.153 0.000 0.999 725 S CB 1.748 64.904 63.200 -0.074 0.000 0.973 725 S HN 1.007 nan 8.310 nan 0.000 0.544 726 G N 0.163 108.362 108.800 -1.001 0.000 3.042 726 G HA2 0.072 4.031 3.960 -0.001 0.000 0.212 726 G HA3 0.072 4.031 3.960 -0.001 0.000 0.212 726 G C 1.282 175.510 174.900 -1.120 0.000 1.166 726 G CA 0.270 44.384 45.100 -1.644 0.000 0.767 726 G HN 1.016 nan 8.290 nan 0.000 0.546 727 S N 1.730 117.114 115.700 -0.526 0.000 2.461 727 S HA -0.207 4.262 4.470 -0.001 0.000 0.246 727 S C 1.664 176.337 174.600 0.122 0.000 1.007 727 S CA 1.672 59.970 58.200 0.163 0.000 0.976 727 S CB -0.241 63.097 63.200 0.230 0.000 0.763 727 S HN 0.538 nan 8.310 nan 0.000 0.508 728 D N 0.512 120.881 120.400 -0.052 0.000 2.339 728 D HA 0.116 4.756 4.640 -0.001 0.000 0.217 728 D C 0.401 176.679 176.300 -0.036 0.000 1.050 728 D CA -0.209 53.776 54.000 -0.025 0.000 0.856 728 D CB -0.251 40.520 40.800 -0.047 0.000 0.922 728 D HN 0.479 nan 8.370 nan 0.000 0.518 729 I N 1.721 122.268 120.570 -0.038 0.000 2.331 729 I HA 0.198 4.367 4.170 -0.001 0.000 0.292 729 I C -2.246 173.899 176.117 0.046 0.000 0.998 729 I CA -2.301 59.007 61.300 0.012 0.000 1.267 729 I CB 1.387 39.435 38.000 0.079 0.000 1.386 729 I HN -0.392 nan 8.210 nan 0.000 0.476 730 P HA -0.015 nan 4.420 nan 0.000 0.261 730 P C 0.731 178.026 177.300 -0.009 0.000 1.173 730 P CA 0.683 63.722 63.100 -0.103 0.000 0.760 730 P CB 0.420 31.936 31.700 -0.307 0.000 0.783 731 G N 2.597 111.396 108.800 -0.001 0.000 2.168 731 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 731 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 731 G C 0.959 175.848 174.900 -0.018 0.000 0.997 731 G CA 0.161 45.278 45.100 0.028 0.000 0.708 731 G HN 0.615 nan 8.290 nan 0.000 0.520 732 W N 0.283 121.456 121.300 -0.212 0.000 2.335 732 W HA -0.051 4.608 4.660 -0.001 0.000 0.311 732 W C 1.711 178.256 176.519 0.042 0.000 1.213 732 W CA 2.072 59.368 57.345 -0.081 0.000 1.274 732 W CB -0.167 29.306 29.460 0.022 0.000 1.148 732 W HN 0.709 nan 8.180 nan 0.000 0.498 733 F N 0.564 120.553 119.950 0.065 0.000 2.729 733 F HA 0.399 4.926 4.527 -0.001 0.000 0.315 733 F C -0.491 175.343 175.800 0.056 0.000 1.102 733 F CA -0.415 57.599 58.000 0.023 0.000 1.204 733 F CB -0.716 38.375 39.000 0.152 0.000 1.052 733 F HN -0.117 nan 8.300 nan 0.000 0.551 734 E N -0.243 119.853 120.200 -0.173 0.000 2.401 734 E HA 0.187 4.536 4.350 -0.001 0.000 0.280 734 E C -1.518 174.924 176.600 -0.264 0.000 1.039 734 E CA -1.030 55.276 56.400 -0.158 0.000 0.814 734 E CB 1.309 30.968 29.700 -0.068 0.000 1.275 734 E HN 0.228 nan 8.360 nan 0.000 0.448 735 E N 1.523 121.430 120.200 -0.488 0.000 2.384 735 E HA 0.187 4.537 4.350 -0.001 0.000 0.266 735 E C -0.838 175.561 176.600 -0.335 0.000 1.012 735 E CA -0.537 55.460 56.400 -0.672 0.000 0.901 735 E CB 1.084 30.084 29.700 -1.167 0.000 0.967 735 E HN 0.347 nan 8.360 nan 0.000 0.435 736 V N 4.297 124.086 119.914 -0.208 0.000 2.432 736 V HA 0.361 4.481 4.120 -0.001 0.000 0.271 736 V C 1.093 177.104 176.094 -0.140 0.000 1.046 736 V CA 0.320 62.562 62.300 -0.096 0.000 0.945 736 V CB 0.460 32.353 31.823 0.116 0.000 0.992 736 V HN 0.829 nan 8.190 nan 0.000 0.471 737 R N 0.000 120.432 120.500 -0.113 0.000 2.786 737 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 737 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 737 R CB 0.000 30.246 30.300 -0.089 0.000 0.687 737 R HN 0.000 nan 8.270 nan 0.000 0.535