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 1q8y_1_A DATA FIRST_RESID 144 DATA SEQUENCE YHPAFKGEPY KDARYILVRK LGWGHFSTVW LAKDMVNNTH VAMKIVRGDK DATA SEQUENCE VYTEAAEDEI KLLQRVNDAD NTKEDSMGAN HILKLLDHFN HKGPNGVHVV DATA SEQUENCE MVFEVLGENL LALIKKYEHR GIPLIYVKQI SKQLLLGLDY MHRRCGIIHT DATA SEQUENCE DIKPENVLME IVDXXXXXXX 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 FXXXXXXXXX KDDDHIAQII ELLGELPSYL LRNGKYTRTF DATA SEQUENCE FNSXXLLRNI 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 144 Y C 0.000 175.909 175.900 0.015 0.000 1.272 144 Y CA 0.000 58.172 58.100 0.119 0.000 1.940 144 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 145 H N 7.334 126.119 119.070 -0.475 0.000 2.792 145 H HA 0.373 4.928 4.556 -0.000 0.000 0.298 145 H C -1.973 173.082 175.328 -0.455 0.000 1.042 145 H CA -1.902 53.941 56.048 -0.342 0.000 1.300 145 H CB 1.398 31.114 29.762 -0.077 0.000 1.431 145 H HN 0.490 nan 8.280 nan 0.000 0.496 146 P HA 0.029 nan 4.420 nan 0.000 0.225 146 P C 0.384 177.745 177.300 0.101 0.000 1.156 146 P CA 0.166 63.175 63.100 -0.152 0.000 0.787 146 P CB 0.366 32.091 31.700 0.042 0.000 0.802 147 A N 1.021 123.850 122.820 0.015 0.000 2.540 147 A HA 0.346 4.666 4.320 -0.001 0.000 0.239 147 A C 0.022 177.601 177.584 -0.008 0.000 1.061 147 A CA 0.174 52.118 52.037 -0.154 0.000 0.758 147 A CB -0.906 17.891 19.000 -0.338 0.000 0.991 147 A HN 0.320 nan 8.150 nan 0.000 0.502 148 F N -0.284 119.511 119.950 -0.258 0.000 2.631 148 F HA 0.616 5.142 4.527 -0.001 0.000 0.308 148 F C -0.337 175.363 175.800 -0.166 0.000 1.097 148 F CA -1.461 56.485 58.000 -0.090 0.000 0.952 148 F CB 1.352 40.352 39.000 0.001 0.000 1.307 148 F HN 0.601 nan 8.300 nan 0.000 0.450 149 K N 1.488 122.029 120.400 0.235 0.000 2.491 149 K HA 0.388 4.708 4.320 -0.001 0.000 0.279 149 K C 1.069 177.768 176.600 0.166 0.000 1.026 149 K CA 1.578 57.975 56.287 0.183 0.000 1.070 149 K CB -0.097 32.566 32.500 0.271 0.000 0.887 149 K HN 1.360 nan 8.250 nan 0.000 0.481 150 G N 2.756 111.569 108.800 0.021 0.000 2.234 150 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.235 150 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.235 150 G C -0.022 174.843 174.900 -0.058 0.000 0.997 150 G CA 0.247 45.377 45.100 0.050 0.000 0.623 150 G HN 0.728 nan 8.290 nan 0.000 0.514 151 E N 2.722 122.667 120.200 -0.425 0.000 2.415 151 E HA 0.334 4.683 4.350 -0.001 0.000 0.263 151 E C -2.025 174.470 176.600 -0.174 0.000 0.995 151 E CA -1.155 54.858 56.400 -0.645 0.000 0.915 151 E CB 0.857 29.696 29.700 -1.435 0.000 0.951 151 E HN 0.285 nan 8.360 nan 0.000 0.449 152 P HA 0.154 nan 4.420 nan 0.000 0.290 152 P C -1.535 175.747 177.300 -0.031 0.000 1.276 152 P CA -0.187 62.916 63.100 0.004 0.000 0.808 152 P CB 0.550 32.236 31.700 -0.024 0.000 0.966 153 Y N 0.686 120.961 120.300 -0.041 0.000 2.536 153 Y HA 0.337 4.886 4.550 -0.001 0.000 0.347 153 Y C 0.919 176.716 175.900 -0.170 0.000 1.000 153 Y CA -0.931 57.180 58.100 0.018 0.000 1.051 153 Y CB 1.765 40.275 38.460 0.083 0.000 1.259 153 Y HN 0.416 nan 8.280 nan 0.000 0.468 154 K N 2.965 123.177 120.400 -0.313 0.000 4.405 154 K HA -0.283 4.036 4.320 -0.001 0.000 0.287 154 K C -0.964 175.471 176.600 -0.274 0.000 0.905 154 K CA 0.945 56.879 56.287 -0.589 0.000 0.867 154 K CB -1.058 30.753 32.500 -1.147 0.000 1.652 154 K HN 0.916 nan 8.250 nan 0.000 0.435 155 D N -0.087 120.216 120.400 -0.161 0.000 2.708 155 D HA -0.255 4.384 4.640 -0.001 0.000 0.236 155 D C 0.565 176.794 176.300 -0.119 0.000 1.146 155 D CA 1.707 55.636 54.000 -0.119 0.000 0.662 155 D CB -1.380 39.351 40.800 -0.115 0.000 1.059 155 D HN 1.049 nan 8.370 nan 0.000 0.428 156 A N -1.235 121.525 122.820 -0.100 0.000 2.899 156 A HA -0.404 3.915 4.320 -0.001 0.000 0.257 156 A C 1.721 179.224 177.584 -0.135 0.000 1.335 156 A CA 2.301 54.288 52.037 -0.083 0.000 0.924 156 A CB -1.961 16.998 19.000 -0.067 0.000 1.105 156 A HN 0.566 nan 8.150 nan 0.000 0.765 157 R N -1.269 119.094 120.500 -0.229 0.000 2.073 157 R HA 0.035 4.374 4.340 -0.001 0.000 0.229 157 R C 0.237 176.244 176.300 -0.489 0.000 1.120 157 R CA 1.639 57.483 56.100 -0.426 0.000 0.967 157 R CB -0.029 29.867 30.300 -0.673 0.000 0.862 157 R HN 0.649 nan 8.270 nan 0.000 0.436 158 Y N 0.365 120.613 120.300 -0.088 0.000 2.360 158 Y HA 0.436 4.985 4.550 -0.001 0.000 0.337 158 Y C -0.138 175.737 175.900 -0.041 0.000 1.039 158 Y CA -1.259 56.802 58.100 -0.065 0.000 1.109 158 Y CB 1.682 40.113 38.460 -0.048 0.000 1.201 158 Y HN -0.103 nan 8.280 nan 0.000 0.458 159 I N 4.584 125.192 120.570 0.063 0.000 2.418 159 I HA 0.249 4.419 4.170 -0.001 0.000 0.287 159 I C -0.305 175.778 176.117 -0.057 0.000 1.008 159 I CA -0.928 60.372 61.300 -0.000 0.000 1.104 159 I CB 1.336 39.325 38.000 -0.019 0.000 1.264 159 I HN 0.561 nan 8.210 nan 0.000 0.438 160 L N 5.660 126.792 121.223 -0.152 0.000 2.485 160 L HA 0.150 4.490 4.340 -0.001 0.000 0.275 160 L C 1.065 177.942 176.870 0.011 0.000 1.207 160 L CA 0.107 54.830 54.840 -0.195 0.000 0.855 160 L CB 0.821 42.512 42.059 -0.613 0.000 1.114 160 L HN 0.437 nan 8.230 nan 0.000 0.485 161 V N 1.937 121.960 119.914 0.180 0.000 3.001 161 V HA 0.205 4.325 4.120 -0.001 0.000 0.228 161 V C 0.203 176.495 176.094 0.329 0.000 1.204 161 V CA 0.433 62.859 62.300 0.211 0.000 1.247 161 V CB 0.560 32.488 31.823 0.176 0.000 1.093 161 V HN 1.003 nan 8.190 nan 0.000 0.504 162 R N -0.235 120.485 120.500 0.365 0.000 2.712 162 R HA 0.454 4.794 4.340 -0.001 0.000 0.272 162 R C -1.388 174.780 176.300 -0.220 0.000 1.032 162 R CA -0.922 55.257 56.100 0.130 0.000 0.874 162 R CB 1.278 31.595 30.300 0.028 0.000 1.256 162 R HN -0.076 nan 8.270 nan 0.000 0.468 163 K N 1.438 121.376 120.400 -0.770 0.000 2.379 163 K HA 0.166 4.485 4.320 -0.001 0.000 0.284 163 K C 0.319 176.682 176.600 -0.395 0.000 1.044 163 K CA -0.070 55.670 56.287 -0.913 0.000 0.974 163 K CB 0.894 32.819 32.500 -0.959 0.000 0.962 163 K HN 0.468 nan 8.250 nan 0.000 0.474 164 L N 1.207 122.266 121.223 -0.274 0.000 2.316 164 L HA 0.169 4.509 4.340 -0.001 0.000 0.207 164 L C 1.080 177.874 176.870 -0.127 0.000 1.070 164 L CA 0.190 54.949 54.840 -0.134 0.000 0.820 164 L CB 0.346 42.375 42.059 -0.051 0.000 0.992 164 L HN 0.800 nan 8.230 nan 0.000 0.466 165 G N -2.602 106.110 108.800 -0.147 0.000 2.601 165 G HA2 0.463 4.423 3.960 -0.001 0.000 0.291 165 G HA3 0.463 4.423 3.960 -0.001 0.000 0.291 165 G C -2.263 172.578 174.900 -0.098 0.000 1.456 165 G CA 0.089 45.129 45.100 -0.101 0.000 0.804 165 G HN 0.034 nan 8.290 nan 0.000 0.499 166 W N -0.948 120.318 121.300 -0.057 0.000 2.902 166 W HA 0.930 5.590 4.660 -0.001 0.000 0.346 166 W C 0.146 176.686 176.519 0.035 0.000 1.139 166 W CA -0.759 56.573 57.345 -0.021 0.000 1.139 166 W CB 1.875 31.302 29.460 -0.054 0.000 1.439 166 W HN 1.768 nan 8.180 nan 0.000 0.558 167 G N -2.571 106.278 108.800 0.083 0.000 2.721 167 G HA2 0.534 4.494 3.960 -0.001 0.000 0.296 167 G HA3 0.534 4.494 3.960 -0.001 0.000 0.296 167 G C 0.282 175.278 174.900 0.159 0.000 1.383 167 G CA 0.738 45.910 45.100 0.121 0.000 0.788 167 G HN 2.108 nan 8.290 nan 0.000 0.500 168 H N -1.725 117.461 119.070 0.194 0.000 2.512 168 H HA 0.276 4.832 4.556 -0.001 0.000 0.279 168 H C 1.745 177.279 175.328 0.345 0.000 0.999 168 H CA 1.691 57.875 56.048 0.227 0.000 1.283 168 H CB 0.042 29.926 29.762 0.204 0.000 1.421 168 H HN 0.382 nan 8.280 nan 0.000 0.554 169 F N 1.319 121.376 119.950 0.178 0.000 2.619 169 F HA 0.318 4.845 4.527 -0.001 0.000 0.293 169 F C 0.913 176.805 175.800 0.154 0.000 1.119 169 F CA 0.843 58.989 58.000 0.244 0.000 1.445 169 F CB 0.679 39.797 39.000 0.196 0.000 1.119 169 F HN 0.559 nan 8.300 nan 0.000 0.573 170 S N -1.646 114.131 115.700 0.129 0.000 2.655 170 S HA 0.481 4.951 4.470 -0.001 0.000 0.273 170 S C -0.655 174.010 174.600 0.108 0.000 1.177 170 S CA -0.340 57.873 58.200 0.021 0.000 0.918 170 S CB 1.102 64.279 63.200 -0.038 0.000 1.217 170 S HN 0.239 nan 8.310 nan 0.000 0.492 171 T N -1.092 113.531 114.554 0.116 0.000 2.886 171 T HA 0.734 5.083 4.350 -0.001 0.000 0.292 171 T C -0.933 173.844 174.700 0.128 0.000 1.012 171 T CA -0.728 61.439 62.100 0.111 0.000 0.982 171 T CB 1.341 70.313 68.868 0.173 0.000 1.018 171 T HN 0.916 nan 8.240 nan 0.000 0.451 172 V N 2.772 122.708 119.914 0.038 0.000 2.394 172 V HA 0.542 4.662 4.120 -0.001 0.000 0.282 172 V C -0.942 175.158 176.094 0.011 0.000 1.031 172 V CA -0.756 61.590 62.300 0.076 0.000 0.881 172 V CB 0.778 32.632 31.823 0.052 0.000 0.982 172 V HN 0.918 nan 8.190 nan 0.000 0.451 173 W N 3.933 125.186 121.300 -0.079 0.000 2.689 173 W HA 0.678 5.338 4.660 -0.001 0.000 0.340 173 W C -0.393 176.084 176.519 -0.070 0.000 1.060 173 W CA -0.800 56.489 57.345 -0.094 0.000 1.218 173 W CB 1.747 31.102 29.460 -0.175 0.000 1.410 173 W HN 0.411 nan 8.180 nan 0.000 0.528 174 L N 3.322 124.681 121.223 0.227 0.000 2.331 174 L HA 0.765 5.105 4.340 -0.001 0.000 0.278 174 L C -0.218 176.755 176.870 0.170 0.000 1.106 174 L CA -0.008 54.937 54.840 0.175 0.000 0.824 174 L CB 0.072 42.229 42.059 0.164 0.000 1.142 174 L HN 0.464 nan 8.230 nan 0.000 0.443 175 A N 4.895 127.768 122.820 0.088 0.000 2.566 175 A HA 0.648 4.968 4.320 -0.001 0.000 0.292 175 A C -1.249 176.279 177.584 -0.093 0.000 1.112 175 A CA -0.876 51.163 52.037 0.003 0.000 0.707 175 A CB 1.152 20.129 19.000 -0.039 0.000 1.302 175 A HN 0.699 nan 8.150 nan 0.000 0.409 176 K N 0.864 121.170 120.400 -0.158 0.000 2.185 176 K HA 0.313 4.633 4.320 -0.001 0.000 0.269 176 K C -1.229 175.331 176.600 -0.067 0.000 0.987 176 K CA -0.457 55.653 56.287 -0.295 0.000 0.865 176 K CB 0.949 33.250 32.500 -0.332 0.000 1.090 176 K HN 0.635 nan 8.250 nan 0.000 0.450 177 D N 5.826 126.203 120.400 -0.038 0.000 2.422 177 D HA 0.047 4.686 4.640 -0.001 0.000 0.227 177 D C 0.990 177.201 176.300 -0.148 0.000 1.190 177 D CA -0.250 53.704 54.000 -0.077 0.000 0.905 177 D CB 0.687 41.512 40.800 0.041 0.000 1.034 177 D HN 0.558 nan 8.370 nan 0.000 0.507 178 M N 2.762 122.243 119.600 -0.199 0.000 2.435 178 M HA -0.112 4.368 4.480 -0.001 0.000 0.262 178 M C 1.616 177.835 176.300 -0.136 0.000 1.065 178 M CA 0.563 55.776 55.300 -0.146 0.000 1.076 178 M CB -0.422 32.092 32.600 -0.143 0.000 1.403 178 M HN 0.261 nan 8.290 nan 0.000 0.454 179 V N 0.387 120.194 119.914 -0.178 0.000 2.426 179 V HA -0.109 4.010 4.120 -0.001 0.000 0.242 179 V C 1.774 177.824 176.094 -0.075 0.000 1.036 179 V CA 1.256 63.477 62.300 -0.132 0.000 1.044 179 V CB -0.383 31.341 31.823 -0.165 0.000 0.688 179 V HN 0.435 nan 8.190 nan 0.000 0.462 180 N N 0.184 118.848 118.700 -0.059 0.000 2.280 180 N HA 0.022 4.762 4.740 -0.001 0.000 0.192 180 N C 0.782 176.295 175.510 0.004 0.000 1.109 180 N CA 0.403 53.445 53.050 -0.013 0.000 0.855 180 N CB -0.134 38.361 38.487 0.015 0.000 0.974 180 N HN 0.520 nan 8.380 nan 0.000 0.482 181 N N 0.381 119.074 118.700 -0.011 0.000 2.708 181 N HA -0.173 4.567 4.740 -0.001 0.000 0.251 181 N C -0.580 174.969 175.510 0.064 0.000 1.123 181 N CA 1.281 54.337 53.050 0.011 0.000 0.739 181 N CB -1.188 37.310 38.487 0.018 0.000 1.113 181 N HN 0.431 nan 8.380 nan 0.000 0.561 182 T N -4.181 110.416 114.554 0.072 0.000 2.919 182 T HA 0.617 4.966 4.350 -0.001 0.000 0.282 182 T C -0.063 174.739 174.700 0.169 0.000 1.020 182 T CA -0.598 61.597 62.100 0.158 0.000 0.994 182 T CB 1.439 70.380 68.868 0.123 0.000 1.180 182 T HN 0.180 nan 8.240 nan 0.000 0.566 183 H N -1.062 118.050 119.070 0.071 0.000 2.533 183 H HA 0.735 5.291 4.556 -0.000 0.000 0.343 183 H C 0.108 175.496 175.328 0.100 0.000 1.160 183 H CA -0.335 55.763 56.048 0.084 0.000 1.218 183 H CB 1.663 31.464 29.762 0.065 0.000 1.566 183 H HN 0.766 nan 8.280 nan 0.000 0.522 184 V N -1.218 118.806 119.914 0.183 0.000 3.181 184 V HA 0.925 5.045 4.120 -0.001 0.000 0.308 184 V C -0.760 175.402 176.094 0.113 0.000 1.214 184 V CA -1.258 61.126 62.300 0.140 0.000 1.053 184 V CB 1.812 33.698 31.823 0.105 0.000 1.069 184 V HN 0.923 nan 8.190 nan 0.000 0.441 185 A N 3.365 126.257 122.820 0.121 0.000 2.287 185 A HA 0.883 5.203 4.320 -0.001 0.000 0.317 185 A C -0.389 177.263 177.584 0.114 0.000 1.220 185 A CA -0.645 51.474 52.037 0.136 0.000 0.835 185 A CB 0.804 19.909 19.000 0.175 0.000 1.180 185 A HN 0.900 nan 8.150 nan 0.000 0.500 186 M N 2.687 122.312 119.600 0.042 0.000 2.227 186 M HA 0.327 4.807 4.480 -0.001 0.000 0.335 186 M C -0.191 176.125 176.300 0.026 0.000 1.053 186 M CA -0.303 54.957 55.300 -0.066 0.000 0.973 186 M CB 1.947 34.389 32.600 -0.263 0.000 1.623 186 M HN 0.718 nan 8.290 nan 0.000 0.434 187 K N 4.968 125.406 120.400 0.064 0.000 2.263 187 K HA 0.477 4.797 4.320 -0.001 0.000 0.282 187 K C -1.160 175.435 176.600 -0.010 0.000 1.089 187 K CA -0.247 56.114 56.287 0.124 0.000 0.907 187 K CB 0.410 33.100 32.500 0.317 0.000 1.148 187 K HN 0.692 nan 8.250 nan 0.000 0.470 188 I N 5.396 125.955 120.570 -0.019 0.000 2.297 188 I HA 0.127 4.297 4.170 -0.001 0.000 0.291 188 I C -0.040 176.023 176.117 -0.090 0.000 1.033 188 I CA -1.017 60.230 61.300 -0.089 0.000 1.253 188 I CB 1.350 39.273 38.000 -0.129 0.000 1.396 188 I HN 0.239 nan 8.210 nan 0.000 0.476 189 V N 6.359 126.192 119.914 -0.135 0.000 2.881 189 V HA 0.170 4.289 4.120 -0.001 0.000 0.303 189 V C 0.913 176.920 176.094 -0.146 0.000 1.070 189 V CA -0.571 61.547 62.300 -0.304 0.000 1.074 189 V CB 1.090 32.645 31.823 -0.447 0.000 1.012 189 V HN 0.744 nan 8.190 nan 0.000 0.482 190 R N 2.133 122.439 120.500 -0.323 0.000 2.585 190 R HA 0.123 4.462 4.340 -0.001 0.000 0.275 190 R C 0.713 176.945 176.300 -0.113 0.000 1.018 190 R CA 0.376 56.315 56.100 -0.268 0.000 1.072 190 R CB 0.284 30.134 30.300 -0.750 0.000 0.953 190 R HN 0.977 nan 8.270 nan 0.000 0.419 191 G N 4.190 112.975 108.800 -0.025 0.000 2.716 191 G HA2 0.034 3.994 3.960 -0.001 0.000 0.296 191 G HA3 0.034 3.994 3.960 -0.001 0.000 0.296 191 G C -0.746 174.045 174.900 -0.183 0.000 0.811 191 G CA -0.056 44.808 45.100 -0.394 0.000 1.758 191 G HN 0.689 nan 8.290 nan 0.000 0.512 192 D N 1.795 122.155 120.400 -0.066 0.000 2.753 192 D HA 0.176 4.815 4.640 -0.001 0.000 0.224 192 D C 0.935 177.297 176.300 0.103 0.000 1.213 192 D CA -0.744 53.289 54.000 0.056 0.000 0.833 192 D CB 2.066 42.990 40.800 0.207 0.000 1.607 192 D HN 0.085 nan 8.370 nan 0.000 0.463 193 K N 1.606 122.052 120.400 0.076 0.000 2.032 193 K HA -0.074 4.246 4.320 -0.001 0.000 0.209 193 K C 1.597 178.245 176.600 0.080 0.000 1.048 193 K CA 1.904 58.227 56.287 0.060 0.000 0.927 193 K CB -0.645 31.877 32.500 0.037 0.000 0.712 193 K HN 0.309 nan 8.250 nan 0.000 0.441 194 V N 0.225 120.193 119.914 0.091 0.000 2.358 194 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 194 V C 2.033 178.154 176.094 0.044 0.000 1.047 194 V CA 1.828 64.148 62.300 0.035 0.000 1.035 194 V CB -0.711 31.102 31.823 -0.017 0.000 0.658 194 V HN 0.252 nan 8.190 nan 0.000 0.452 195 Y N 0.905 121.258 120.300 0.089 0.000 2.181 195 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 195 Y C 2.846 178.830 175.900 0.139 0.000 1.146 195 Y CA 2.079 60.273 58.100 0.157 0.000 1.164 195 Y CB -0.816 37.659 38.460 0.025 0.000 0.982 195 Y HN 0.173 nan 8.280 nan 0.000 0.515 196 T N -0.267 114.411 114.554 0.207 0.000 2.746 196 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 196 T C 1.647 176.423 174.700 0.127 0.000 1.039 196 T CA 1.718 63.897 62.100 0.132 0.000 1.142 196 T CB -0.230 68.683 68.868 0.074 0.000 0.866 196 T HN 0.423 nan 8.240 nan 0.000 0.444 197 E N 0.930 121.186 120.200 0.093 0.000 2.077 197 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 197 E C 2.546 179.176 176.600 0.049 0.000 0.989 197 E CA 1.010 57.443 56.400 0.054 0.000 0.800 197 E CB -0.206 29.505 29.700 0.018 0.000 0.746 197 E HN 0.475 nan 8.360 nan 0.000 0.452 198 A N 1.448 124.311 122.820 0.071 0.000 1.933 198 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 198 A C 2.373 180.039 177.584 0.137 0.000 1.175 198 A CA 1.560 53.612 52.037 0.024 0.000 0.628 198 A CB -0.493 18.505 19.000 -0.004 0.000 0.814 198 A HN 0.287 nan 8.150 nan 0.000 0.444 199 A N -0.396 122.640 122.820 0.360 0.000 1.930 199 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 199 A C 1.898 179.584 177.584 0.170 0.000 1.175 199 A CA 1.587 53.852 52.037 0.380 0.000 0.627 199 A CB -0.379 18.819 19.000 0.330 0.000 0.815 199 A HN 0.422 nan 8.150 nan 0.000 0.443 200 E N 0.682 120.953 120.200 0.119 0.000 2.110 200 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 200 E C 1.397 178.039 176.600 0.071 0.000 0.988 200 E CA 1.246 57.691 56.400 0.075 0.000 0.804 200 E CB -0.402 29.341 29.700 0.071 0.000 0.745 200 E HN 0.586 nan 8.360 nan 0.000 0.458 201 D N 0.646 121.086 120.400 0.066 0.000 2.097 201 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 201 D C 1.904 178.266 176.300 0.103 0.000 0.984 201 D CA 0.781 54.837 54.000 0.093 0.000 0.826 201 D CB -0.126 40.666 40.800 -0.013 0.000 0.973 201 D HN 0.319 nan 8.370 nan 0.000 0.460 202 E N 0.482 120.715 120.200 0.056 0.000 2.058 202 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 202 E C 2.361 178.997 176.600 0.059 0.000 0.997 202 E CA 0.699 57.126 56.400 0.045 0.000 0.801 202 E CB -0.082 29.659 29.700 0.069 0.000 0.746 202 E HN 0.238 nan 8.360 nan 0.000 0.450 203 I N 0.722 121.315 120.570 0.039 0.000 2.264 203 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 203 I C 2.443 178.559 176.117 -0.002 0.000 1.111 203 I CA 1.232 62.505 61.300 -0.044 0.000 1.382 203 I CB -0.187 37.693 38.000 -0.199 0.000 1.060 203 I HN 0.072 nan 8.210 nan 0.000 0.418 204 K N 0.529 120.973 120.400 0.074 0.000 2.097 204 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 204 K C 2.106 178.841 176.600 0.225 0.000 1.050 204 K CA 1.167 57.556 56.287 0.169 0.000 0.938 204 K CB -0.109 32.544 32.500 0.254 0.000 0.718 204 K HN 0.275 nan 8.250 nan 0.000 0.442 205 L N 0.784 122.088 121.223 0.136 0.000 2.056 205 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 205 L C 2.254 179.120 176.870 -0.006 0.000 1.078 205 L CA 1.006 55.812 54.840 -0.058 0.000 0.749 205 L CB -0.317 41.625 42.059 -0.195 0.000 0.901 205 L HN 0.144 nan 8.230 nan 0.000 0.433 206 L N -0.861 120.389 121.223 0.046 0.000 2.083 206 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 206 L C 2.642 179.574 176.870 0.104 0.000 1.083 206 L CA 1.211 56.105 54.840 0.090 0.000 0.752 206 L CB -0.423 41.716 42.059 0.132 0.000 0.899 206 L HN 0.353 nan 8.230 nan 0.000 0.433 207 Q N -0.674 119.184 119.800 0.095 0.000 2.167 207 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 207 Q C 2.204 178.289 176.000 0.142 0.000 0.970 207 Q CA 0.890 56.759 55.803 0.109 0.000 0.855 207 Q CB -0.079 28.714 28.738 0.091 0.000 0.911 207 Q HN 0.233 nan 8.270 nan 0.000 0.438 208 R N 0.879 121.480 120.500 0.168 0.000 2.092 208 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 208 R C 1.895 178.282 176.300 0.145 0.000 1.119 208 R CA 1.180 57.398 56.100 0.198 0.000 0.970 208 R CB -0.777 29.698 30.300 0.291 0.000 0.864 208 R HN 0.069 nan 8.270 nan 0.000 0.440 209 V N 1.658 121.646 119.914 0.124 0.000 2.332 209 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 209 V C 1.761 178.007 176.094 0.252 0.000 1.055 209 V CA 2.242 64.654 62.300 0.186 0.000 1.038 209 V CB -0.636 31.297 31.823 0.185 0.000 0.651 209 V HN 0.404 nan 8.190 nan 0.000 0.450 210 N N 0.171 118.981 118.700 0.183 0.000 2.171 210 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 210 N C 1.511 177.115 175.510 0.157 0.000 1.021 210 N CA 1.470 54.616 53.050 0.160 0.000 0.854 210 N CB -0.468 38.096 38.487 0.128 0.000 0.994 210 N HN 0.478 nan 8.380 nan 0.000 0.426 211 D N 0.627 121.117 120.400 0.151 0.000 2.264 211 D HA -0.021 4.619 4.640 -0.001 0.000 0.208 211 D C 1.164 177.553 176.300 0.148 0.000 0.966 211 D CA 0.537 54.618 54.000 0.135 0.000 0.864 211 D CB -0.033 40.842 40.800 0.126 0.000 0.933 211 D HN 0.238 nan 8.370 nan 0.000 0.499 212 A N 0.325 123.259 122.820 0.190 0.000 2.308 212 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 212 A C 0.678 178.460 177.584 0.330 0.000 1.216 212 A CA -0.181 51.981 52.037 0.208 0.000 0.864 212 A CB 0.180 19.248 19.000 0.113 0.000 0.902 212 A HN -0.120 nan 8.150 nan 0.000 0.499 213 D N 0.513 121.084 120.400 0.284 0.000 2.522 213 D HA 0.170 4.810 4.640 -0.001 0.000 0.218 213 D C 0.315 176.675 176.300 0.099 0.000 1.149 213 D CA -0.065 54.038 54.000 0.173 0.000 0.981 213 D CB 0.033 40.882 40.800 0.080 0.000 1.041 213 D HN 0.242 nan 8.370 nan 0.000 0.518 214 N N 0.475 119.238 118.700 0.105 0.000 2.684 214 N HA -0.007 4.732 4.740 -0.001 0.000 0.220 214 N C 0.730 176.269 175.510 0.048 0.000 1.037 214 N CA 0.447 53.539 53.050 0.071 0.000 0.975 214 N CB -0.389 38.145 38.487 0.078 0.000 1.426 214 N HN 0.441 nan 8.380 nan 0.000 0.450 215 T N -0.298 114.289 114.554 0.054 0.000 2.828 215 T HA 0.267 4.616 4.350 -0.001 0.000 0.290 215 T C 1.088 175.797 174.700 0.014 0.000 1.019 215 T CA -0.313 61.808 62.100 0.036 0.000 1.031 215 T CB 1.493 70.388 68.868 0.045 0.000 1.001 215 T HN -0.030 nan 8.240 nan 0.000 0.531 216 K N 0.124 120.529 120.400 0.008 0.000 2.147 216 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 216 K C 2.264 178.857 176.600 -0.011 0.000 1.049 216 K CA 1.525 57.808 56.287 -0.006 0.000 0.936 216 K CB -0.098 32.402 32.500 -0.002 0.000 0.722 216 K HN 0.862 nan 8.250 nan 0.000 0.446 217 E N 1.263 121.468 120.200 0.008 0.000 2.150 217 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 217 E C 1.176 177.780 176.600 0.007 0.000 0.985 217 E CA 1.192 57.603 56.400 0.017 0.000 0.814 217 E CB 0.181 29.904 29.700 0.039 0.000 0.752 217 E HN 0.174 nan 8.360 nan 0.000 0.466 218 D N 0.144 120.550 120.400 0.009 0.000 2.084 218 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 218 D C 1.983 178.095 176.300 -0.314 0.000 0.990 218 D CA 1.282 55.255 54.000 -0.045 0.000 0.826 218 D CB -0.581 40.264 40.800 0.076 0.000 0.971 218 D HN 0.102 nan 8.370 nan 0.000 0.453 219 S N -0.108 115.481 115.700 -0.185 0.000 2.402 219 S HA -0.180 4.290 4.470 -0.001 0.000 0.233 219 S C 1.944 176.428 174.600 -0.193 0.000 1.030 219 S CA 0.959 59.043 58.200 -0.193 0.000 1.003 219 S CB -0.144 62.996 63.200 -0.099 0.000 0.813 219 S HN 0.087 nan 8.310 nan 0.000 0.477 220 M N 0.506 120.035 119.600 -0.119 0.000 2.149 220 M HA -0.052 4.427 4.480 -0.001 0.000 0.261 220 M C 2.304 178.600 176.300 -0.006 0.000 1.064 220 M CA 1.734 57.010 55.300 -0.040 0.000 1.102 220 M CB -1.878 30.726 32.600 0.006 0.000 1.369 220 M HN 0.520 nan 8.290 nan 0.000 0.408 221 G N -1.216 107.514 108.800 -0.117 0.000 2.510 221 G HA2 0.179 4.138 3.960 -0.001 0.000 0.212 221 G HA3 0.179 4.138 3.960 -0.001 0.000 0.212 221 G C 1.625 176.394 174.900 -0.219 0.000 1.151 221 G CA 0.630 45.702 45.100 -0.047 0.000 0.817 221 G HN 0.511 nan 8.290 nan 0.000 0.534 222 A N 1.693 124.104 122.820 -0.682 0.000 1.978 222 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 222 A C 2.022 179.471 177.584 -0.225 0.000 1.170 222 A CA 1.687 53.400 52.037 -0.540 0.000 0.636 222 A CB -0.407 18.226 19.000 -0.612 0.000 0.810 222 A HN 0.319 nan 8.150 nan 0.000 0.448 223 N N -0.418 118.118 118.700 -0.274 0.000 2.571 223 N HA -0.059 4.681 4.740 -0.001 0.000 0.189 223 N C 0.006 175.222 175.510 -0.490 0.000 1.154 223 N CA 0.797 53.642 53.050 -0.342 0.000 0.907 223 N CB -0.353 37.894 38.487 -0.401 0.000 0.977 223 N HN 0.750 nan 8.380 nan 0.000 0.449 224 H N -0.848 118.203 119.070 -0.031 0.000 2.475 224 H HA 0.422 4.978 4.556 -0.001 0.000 0.276 224 H C -0.365 174.970 175.328 0.013 0.000 1.126 224 H CA -0.139 55.904 56.048 -0.008 0.000 1.023 224 H CB 0.582 30.340 29.762 -0.007 0.000 1.669 224 H HN -0.009 nan 8.280 nan 0.000 0.573 225 I N 1.299 121.911 120.570 0.070 0.000 2.499 225 I HA 0.093 4.262 4.170 -0.001 0.000 0.288 225 I C -0.839 175.311 176.117 0.054 0.000 1.048 225 I CA -1.269 60.082 61.300 0.085 0.000 1.062 225 I CB 2.548 40.633 38.000 0.141 0.000 1.238 225 I HN 0.010 nan 8.210 nan 0.000 0.426 226 L N 7.429 128.664 121.223 0.019 0.000 2.597 226 L HA 0.085 4.425 4.340 -0.001 0.000 0.271 226 L C 0.125 177.067 176.870 0.120 0.000 1.157 226 L CA 0.750 55.587 54.840 -0.005 0.000 0.928 226 L CB -0.349 41.582 42.059 -0.213 0.000 1.216 226 L HN 0.448 nan 8.230 nan 0.000 0.481 227 K N 4.564 125.077 120.400 0.189 0.000 2.205 227 K HA 0.268 4.588 4.320 -0.001 0.000 0.279 227 K C -0.641 176.183 176.600 0.373 0.000 1.027 227 K CA -0.929 55.501 56.287 0.239 0.000 0.932 227 K CB 1.230 33.819 32.500 0.148 0.000 1.032 227 K HN 0.451 nan 8.250 nan 0.000 0.466 228 L N 4.682 126.080 121.223 0.292 0.000 2.418 228 L HA 0.049 4.388 4.340 -0.001 0.000 0.274 228 L C 0.407 177.306 176.870 0.048 0.000 1.135 228 L CA 0.599 55.492 54.840 0.088 0.000 0.870 228 L CB 0.283 42.370 42.059 0.048 0.000 1.154 228 L HN 0.704 nan 8.230 nan 0.000 0.462 229 L N 2.879 124.085 121.223 -0.027 0.000 2.357 229 L HA 0.367 4.707 4.340 -0.001 0.000 0.211 229 L C -0.013 176.895 176.870 0.063 0.000 1.075 229 L CA 0.189 55.054 54.840 0.042 0.000 0.830 229 L CB 0.003 42.096 42.059 0.057 0.000 0.996 229 L HN 0.691 nan 8.230 nan 0.000 0.467 230 D N -1.453 118.962 120.400 0.025 0.000 2.742 230 D HA 0.252 4.892 4.640 -0.001 0.000 0.262 230 D C -1.506 174.862 176.300 0.113 0.000 1.240 230 D CA -0.437 53.634 54.000 0.119 0.000 0.752 230 D CB 1.227 42.133 40.800 0.177 0.000 1.290 230 D HN 0.091 nan 8.370 nan 0.000 0.420 231 H N -0.498 118.618 119.070 0.077 0.000 3.064 231 H HA 0.698 5.253 4.556 -0.001 0.000 0.352 231 H C -1.464 173.965 175.328 0.168 0.000 1.260 231 H CA -0.818 55.217 56.048 -0.022 0.000 1.160 231 H CB 0.746 30.466 29.762 -0.069 0.000 1.879 231 H HN 0.438 nan 8.280 nan 0.000 0.544 232 F N -0.311 119.616 119.950 -0.039 0.000 2.770 232 F HA 0.442 4.968 4.527 -0.001 0.000 0.313 232 F C -1.837 174.012 175.800 0.082 0.000 1.154 232 F CA -1.171 56.804 58.000 -0.041 0.000 0.923 232 F CB 1.020 40.016 39.000 -0.007 0.000 1.301 232 F HN 0.376 nan 8.300 nan 0.000 0.449 233 N N 1.218 120.077 118.700 0.267 0.000 2.434 233 N HA 0.131 4.871 4.740 -0.001 0.000 0.272 233 N C -1.424 174.308 175.510 0.369 0.000 1.040 233 N CA -0.317 52.850 53.050 0.195 0.000 0.956 233 N CB 0.827 39.393 38.487 0.132 0.000 1.108 233 N HN 0.768 nan 8.380 nan 0.000 0.481 234 H N 2.071 121.270 119.070 0.216 0.000 2.488 234 H HA 0.183 4.739 4.556 -0.000 0.000 0.322 234 H C -0.537 174.865 175.328 0.122 0.000 1.078 234 H CA -0.412 55.779 56.048 0.240 0.000 1.260 234 H CB 0.974 30.898 29.762 0.271 0.000 1.425 234 H HN 0.289 nan 8.280 nan 0.000 0.471 235 K N 3.710 123.833 120.400 -0.461 0.000 2.383 235 K HA 0.241 4.561 4.320 -0.001 0.000 0.286 235 K C 0.178 176.431 176.600 -0.578 0.000 1.051 235 K CA -0.191 55.868 56.287 -0.381 0.000 0.974 235 K CB 1.010 33.360 32.500 -0.250 0.000 0.968 235 K HN 0.647 nan 8.250 nan 0.000 0.475 236 G N 2.601 111.298 108.800 -0.172 0.000 2.537 236 G HA2 0.299 4.259 3.960 -0.001 0.000 0.308 236 G HA3 0.299 4.259 3.960 -0.001 0.000 0.308 236 G C -1.745 173.197 174.900 0.069 0.000 1.237 236 G CA -1.326 43.806 45.100 0.052 0.000 0.968 236 G HN 0.306 nan 8.290 nan 0.000 0.481 237 P HA -0.136 nan 4.420 nan 0.000 0.218 237 P C 0.863 178.205 177.300 0.070 0.000 1.148 237 P CA 1.218 64.385 63.100 0.112 0.000 0.822 237 P CB 0.069 31.880 31.700 0.185 0.000 0.784 238 N N -1.201 117.570 118.700 0.117 0.000 2.270 238 N HA 0.293 5.032 4.740 -0.001 0.000 0.198 238 N C 0.744 176.216 175.510 -0.064 0.000 1.117 238 N CA 0.081 53.135 53.050 0.007 0.000 0.845 238 N CB 0.484 38.982 38.487 0.019 0.000 0.980 238 N HN 0.122 nan 8.380 nan 0.000 0.486 239 G N 0.102 108.853 108.800 -0.081 0.000 2.331 239 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.402 239 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.402 239 G C -1.306 173.445 174.900 -0.248 0.000 1.275 239 G CA -0.798 44.208 45.100 -0.157 0.000 1.003 239 G HN 0.013 nan 8.290 nan 0.000 0.500 240 V N 1.880 121.666 119.914 -0.213 0.000 2.686 240 V HA 0.471 4.590 4.120 -0.001 0.000 0.295 240 V C 0.098 176.033 176.094 -0.265 0.000 1.055 240 V CA -0.239 61.967 62.300 -0.158 0.000 1.050 240 V CB 1.222 33.009 31.823 -0.059 0.000 0.984 240 V HN 0.681 nan 8.190 nan 0.000 0.482 241 H N 2.543 121.645 119.070 0.053 0.000 2.529 241 H HA 0.432 4.988 4.556 -0.000 0.000 0.348 241 H C -0.703 174.633 175.328 0.013 0.000 1.079 241 H CA -0.591 55.482 56.048 0.042 0.000 1.198 241 H CB 2.123 31.951 29.762 0.110 0.000 1.521 241 H HN 0.391 nan 8.280 nan 0.000 0.514 242 V N 4.059 124.012 119.914 0.064 0.000 2.583 242 V HA 0.126 4.246 4.120 -0.001 0.000 0.287 242 V C 0.261 176.282 176.094 -0.120 0.000 1.051 242 V CA -0.365 61.928 62.300 -0.012 0.000 1.010 242 V CB 1.382 33.221 31.823 0.027 0.000 0.988 242 V HN 0.426 nan 8.190 nan 0.000 0.478 243 V N 6.266 125.972 119.914 -0.347 0.000 2.588 243 V HA 0.531 4.650 4.120 -0.001 0.000 0.304 243 V C -0.213 175.600 176.094 -0.467 0.000 1.042 243 V CA -0.583 61.408 62.300 -0.515 0.000 0.877 243 V CB 1.859 33.098 31.823 -0.973 0.000 0.996 243 V HN 0.820 nan 8.190 nan 0.000 0.425 244 M N 4.182 123.596 119.600 -0.310 0.000 2.294 244 M HA 0.623 5.103 4.480 -0.001 0.000 0.335 244 M C -1.069 174.876 176.300 -0.592 0.000 1.079 244 M CA -0.739 54.332 55.300 -0.381 0.000 0.982 244 M CB 2.225 34.651 32.600 -0.289 0.000 1.651 244 M HN 0.385 nan 8.290 nan 0.000 0.437 245 V N 3.889 123.417 119.914 -0.644 0.000 2.398 245 V HA 0.604 4.724 4.120 -0.001 0.000 0.286 245 V C -0.777 174.940 176.094 -0.627 0.000 1.026 245 V CA -0.408 61.578 62.300 -0.522 0.000 0.868 245 V CB 1.044 32.667 31.823 -0.333 0.000 0.982 245 V HN 0.660 nan 8.190 nan 0.000 0.443 246 F N 1.203 121.154 119.950 0.002 0.000 2.664 246 F HA 0.564 5.090 4.527 -0.001 0.000 0.329 246 F C 0.464 176.287 175.800 0.038 0.000 1.090 246 F CA -1.169 56.850 58.000 0.031 0.000 0.978 246 F CB 1.253 40.272 39.000 0.030 0.000 1.378 246 F HN 0.586 nan 8.300 nan 0.000 0.495 247 E N 0.122 120.479 120.200 0.262 0.000 2.374 247 E HA 0.466 4.816 4.350 -0.001 0.000 0.260 247 E C -1.139 175.549 176.600 0.146 0.000 1.101 247 E CA -0.754 55.745 56.400 0.164 0.000 0.907 247 E CB 1.229 31.001 29.700 0.121 0.000 1.014 247 E HN 0.287 nan 8.360 nan 0.000 0.427 248 V N 2.441 122.424 119.914 0.116 0.000 2.508 248 V HA 0.115 4.235 4.120 -0.001 0.000 0.281 248 V C -0.145 175.982 176.094 0.054 0.000 1.041 248 V CA -0.276 62.078 62.300 0.089 0.000 1.016 248 V CB 0.532 32.408 31.823 0.088 0.000 0.984 248 V HN 0.533 nan 8.190 nan 0.000 0.478 249 L N 5.956 127.199 121.223 0.033 0.000 2.470 249 L HA 0.671 5.011 4.340 -0.001 0.000 0.253 249 L C 0.766 177.635 176.870 -0.001 0.000 1.163 249 L CA 0.755 55.603 54.840 0.014 0.000 0.932 249 L CB 0.589 42.652 42.059 0.006 0.000 1.213 249 L HN 0.883 nan 8.230 nan 0.000 0.485 250 G N 2.719 111.517 108.800 -0.003 0.000 2.582 250 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.369 250 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.369 250 G C 0.120 175.008 174.900 -0.020 0.000 1.370 250 G CA 0.539 45.630 45.100 -0.015 0.000 0.955 250 G HN 0.584 nan 8.290 nan 0.000 0.525 251 E N 0.526 120.710 120.200 -0.027 0.000 2.281 251 E HA 0.447 4.797 4.350 -0.001 0.000 0.257 251 E C 0.171 176.753 176.600 -0.030 0.000 0.971 251 E CA -0.443 55.939 56.400 -0.030 0.000 0.839 251 E CB 0.884 30.564 29.700 -0.033 0.000 1.238 251 E HN 0.729 nan 8.360 nan 0.000 0.412 252 N N -0.066 118.616 118.700 -0.030 0.000 2.408 252 N HA 0.032 4.772 4.740 -0.001 0.000 0.260 252 N C 0.347 175.838 175.510 -0.031 0.000 1.242 252 N CA -0.371 52.661 53.050 -0.030 0.000 0.959 252 N CB 0.440 38.911 38.487 -0.027 0.000 1.201 252 N HN 0.276 nan 8.380 nan 0.000 0.511 253 L N -0.207 120.996 121.223 -0.034 0.000 2.353 253 L HA 0.055 4.394 4.340 -0.001 0.000 0.220 253 L C 1.933 178.782 176.870 -0.035 0.000 1.133 253 L CA 0.896 55.714 54.840 -0.036 0.000 0.798 253 L CB -1.068 40.969 42.059 -0.036 0.000 0.922 253 L HN 0.679 nan 8.230 nan 0.000 0.445 254 L N -0.981 120.229 121.223 -0.022 0.000 2.046 254 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 254 L C 2.517 179.369 176.870 -0.029 0.000 1.077 254 L CA 1.354 56.188 54.840 -0.010 0.000 0.747 254 L CB -0.224 41.847 42.059 0.020 0.000 0.896 254 L HN 0.327 nan 8.230 nan 0.000 0.432 255 A N -0.407 122.397 122.820 -0.026 0.000 1.898 255 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 255 A C 2.103 179.666 177.584 -0.035 0.000 1.181 255 A CA 1.622 53.641 52.037 -0.029 0.000 0.620 255 A CB -0.729 18.253 19.000 -0.029 0.000 0.819 255 A HN 0.418 nan 8.150 nan 0.000 0.442 256 L N 0.086 121.291 121.223 -0.030 0.000 2.046 256 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 256 L C 2.197 179.083 176.870 0.027 0.000 1.077 256 L CA 1.717 56.560 54.840 0.005 0.000 0.747 256 L CB -0.408 41.635 42.059 -0.027 0.000 0.896 256 L HN 0.448 nan 8.230 nan 0.000 0.432 257 I N -0.628 119.897 120.570 -0.075 0.000 2.142 257 I HA -0.323 3.846 4.170 -0.001 0.000 0.240 257 I C 2.437 178.377 176.117 -0.294 0.000 1.078 257 I CA 1.520 62.708 61.300 -0.188 0.000 1.343 257 I CB -0.434 37.405 38.000 -0.267 0.000 1.046 257 I HN 0.220 nan 8.210 nan 0.000 0.405 258 K N 0.819 121.058 120.400 -0.268 0.000 2.097 258 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 258 K C 2.147 178.711 176.600 -0.060 0.000 1.049 258 K CA 1.305 57.492 56.287 -0.168 0.000 0.933 258 K CB -0.203 32.294 32.500 -0.005 0.000 0.717 258 K HN 0.204 nan 8.250 nan 0.000 0.442 259 K N 0.447 120.818 120.400 -0.049 0.000 2.113 259 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 259 K C 0.857 177.345 176.600 -0.187 0.000 1.047 259 K CA 1.508 57.734 56.287 -0.102 0.000 0.928 259 K CB -0.061 32.379 32.500 -0.100 0.000 0.716 259 K HN 0.134 nan 8.250 nan 0.000 0.446 260 Y N 1.556 121.801 120.300 -0.091 0.000 2.596 260 Y HA 0.127 4.677 4.550 -0.000 0.000 0.316 260 Y C -0.445 175.434 175.900 -0.036 0.000 1.156 260 Y CA 0.086 58.150 58.100 -0.060 0.000 1.300 260 Y CB -0.055 38.368 38.460 -0.062 0.000 1.130 260 Y HN 0.176 nan 8.280 nan 0.000 0.518 261 E N -0.912 119.325 120.200 0.061 0.000 2.403 261 E HA -0.356 3.994 4.350 -0.001 0.000 0.241 261 E C -0.392 176.339 176.600 0.218 0.000 1.201 261 E CA 0.878 57.357 56.400 0.132 0.000 0.721 261 E CB -1.906 27.842 29.700 0.080 0.000 1.245 261 E HN 0.740 nan 8.360 nan 0.000 0.392 262 H N -3.089 116.009 119.070 0.046 0.000 2.971 262 H HA -0.245 4.311 4.556 -0.001 0.000 0.281 262 H C 1.292 176.635 175.328 0.026 0.000 1.131 262 H CA 1.649 57.706 56.048 0.015 0.000 1.166 262 H CB -1.074 28.684 29.762 -0.008 0.000 1.311 262 H HN 0.394 nan 8.280 nan 0.000 0.349 263 R N 0.173 120.749 120.500 0.125 0.000 2.210 263 R HA 0.304 4.644 4.340 -0.001 0.000 0.203 263 R C 0.997 177.329 176.300 0.054 0.000 1.010 263 R CA 0.683 56.843 56.100 0.100 0.000 1.008 263 R CB 0.809 31.171 30.300 0.103 0.000 0.923 263 R HN 0.399 nan 8.270 nan 0.000 0.469 264 G N 0.794 109.603 108.800 0.015 0.000 2.453 264 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.665 264 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.665 264 G C -1.015 173.791 174.900 -0.155 0.000 1.411 264 G CA -1.095 43.962 45.100 -0.072 0.000 0.889 264 G HN 0.017 nan 8.290 nan 0.000 0.651 265 I N 2.205 122.625 120.570 -0.250 0.000 2.385 265 I HA 0.332 4.502 4.170 -0.001 0.000 0.294 265 I C -1.811 174.139 176.117 -0.280 0.000 0.988 265 I CA -2.225 58.783 61.300 -0.486 0.000 1.265 265 I CB 2.039 39.813 38.000 -0.378 0.000 1.388 265 I HN 0.202 nan 8.210 nan 0.000 0.480 266 P HA 0.001 nan 4.420 nan 0.000 0.261 266 P C 0.781 178.018 177.300 -0.105 0.000 1.173 266 P CA 0.176 63.210 63.100 -0.110 0.000 0.760 266 P CB 0.450 32.133 31.700 -0.028 0.000 0.783 267 L N 3.794 124.964 121.223 -0.089 0.000 2.127 267 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 267 L C 2.191 178.908 176.870 -0.256 0.000 1.089 267 L CA 1.400 56.176 54.840 -0.106 0.000 0.757 267 L CB -0.898 41.138 42.059 -0.039 0.000 0.899 267 L HN 0.491 nan 8.230 nan 0.000 0.434 268 I N -3.406 116.956 120.570 -0.347 0.000 2.335 268 I HA -0.327 3.843 4.170 -0.001 0.000 0.251 268 I C 2.173 178.021 176.117 -0.449 0.000 1.129 268 I CA 1.761 62.788 61.300 -0.454 0.000 1.402 268 I CB -0.694 36.965 38.000 -0.569 0.000 1.069 268 I HN 0.124 nan 8.210 nan 0.000 0.424 269 Y N 0.915 121.131 120.300 -0.141 0.000 2.301 269 Y HA 0.043 4.593 4.550 -0.001 0.000 0.295 269 Y C 2.723 178.546 175.900 -0.127 0.000 1.119 269 Y CA 0.659 58.684 58.100 -0.125 0.000 1.162 269 Y CB -0.371 38.013 38.460 -0.126 0.000 1.046 269 Y HN -0.107 nan 8.280 nan 0.000 0.538 270 V N 0.888 120.807 119.914 0.007 0.000 2.287 270 V HA -0.344 3.776 4.120 -0.001 0.000 0.248 270 V C 2.059 178.118 176.094 -0.058 0.000 1.053 270 V CA 2.001 64.305 62.300 0.007 0.000 1.027 270 V CB -0.574 31.291 31.823 0.070 0.000 0.646 270 V HN 0.379 nan 8.190 nan 0.000 0.447 271 K N -0.409 119.838 120.400 -0.255 0.000 2.097 271 K HA -0.224 4.096 4.320 -0.001 0.000 0.206 271 K C 2.284 178.752 176.600 -0.220 0.000 1.049 271 K CA 1.619 57.664 56.287 -0.404 0.000 0.933 271 K CB -0.230 31.873 32.500 -0.662 0.000 0.717 271 K HN 0.561 nan 8.250 nan 0.000 0.442 272 Q N 0.517 120.222 119.800 -0.158 0.000 2.079 272 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 272 Q C 2.167 178.121 176.000 -0.077 0.000 0.974 272 Q CA 1.182 56.923 55.803 -0.103 0.000 0.840 272 Q CB -0.101 28.608 28.738 -0.049 0.000 0.898 272 Q HN 0.330 nan 8.270 nan 0.000 0.430 273 I N 0.207 120.755 120.570 -0.038 0.000 2.202 273 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 273 I C 2.271 178.378 176.117 -0.017 0.000 1.091 273 I CA 0.907 62.193 61.300 -0.024 0.000 1.368 273 I CB -0.167 37.836 38.000 0.005 0.000 1.058 273 I HN 0.089 nan 8.210 nan 0.000 0.410 274 S N 0.456 116.175 115.700 0.031 0.000 2.348 274 S HA -0.251 4.219 4.470 -0.001 0.000 0.221 274 S C 2.014 176.660 174.600 0.078 0.000 1.033 274 S CA 1.497 59.770 58.200 0.122 0.000 1.010 274 S CB -0.289 63.080 63.200 0.283 0.000 0.891 274 S HN 0.322 nan 8.310 nan 0.000 0.442 275 K N 0.900 121.296 120.400 -0.007 0.000 2.097 275 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 275 K C 2.355 178.887 176.600 -0.115 0.000 1.049 275 K CA 1.193 57.457 56.287 -0.037 0.000 0.933 275 K CB -0.086 32.359 32.500 -0.090 0.000 0.717 275 K HN 0.365 nan 8.250 nan 0.000 0.442 276 Q N 0.334 119.998 119.800 -0.227 0.000 2.119 276 Q HA -0.104 4.236 4.340 -0.001 0.000 0.201 276 Q C 2.159 177.974 176.000 -0.308 0.000 0.972 276 Q CA 0.990 56.476 55.803 -0.529 0.000 0.847 276 Q CB 0.000 28.310 28.738 -0.714 0.000 0.903 276 Q HN 0.348 nan 8.270 nan 0.000 0.433 277 L N 0.544 121.689 121.223 -0.130 0.000 2.017 277 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 277 L C 2.124 178.987 176.870 -0.011 0.000 1.073 277 L CA 1.164 55.976 54.840 -0.046 0.000 0.745 277 L CB -0.161 41.890 42.059 -0.014 0.000 0.894 277 L HN 0.317 nan 8.230 nan 0.000 0.432 278 L N -0.729 120.505 121.223 0.017 0.000 2.046 278 L HA -0.273 4.067 4.340 -0.001 0.000 0.208 278 L C 2.530 179.428 176.870 0.046 0.000 1.077 278 L CA 1.087 55.959 54.840 0.055 0.000 0.747 278 L CB -0.472 41.651 42.059 0.107 0.000 0.896 278 L HN 0.297 nan 8.230 nan 0.000 0.432 279 L N -0.399 120.837 121.223 0.021 0.000 2.012 279 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 279 L C 2.679 179.612 176.870 0.105 0.000 1.073 279 L CA 1.543 56.417 54.840 0.057 0.000 0.748 279 L CB -1.109 40.974 42.059 0.041 0.000 0.891 279 L HN 0.329 nan 8.230 nan 0.000 0.431 280 G N -0.122 108.736 108.800 0.097 0.000 2.421 280 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.216 280 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.216 280 G C 1.608 176.564 174.900 0.092 0.000 1.171 280 G CA 0.565 45.752 45.100 0.144 0.000 0.775 280 G HN 0.226 nan 8.290 nan 0.000 0.543 281 L N 0.469 121.684 121.223 -0.013 0.000 2.083 281 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 281 L C 2.557 179.271 176.870 -0.260 0.000 1.083 281 L CA 1.542 56.256 54.840 -0.209 0.000 0.752 281 L CB -0.402 41.557 42.059 -0.167 0.000 0.899 281 L HN 0.262 nan 8.230 nan 0.000 0.433 282 D N -0.687 119.706 120.400 -0.011 0.000 2.117 282 D HA -0.291 4.348 4.640 -0.001 0.000 0.197 282 D C 2.090 178.461 176.300 0.118 0.000 0.987 282 D CA 1.250 55.301 54.000 0.084 0.000 0.829 282 D CB -0.091 40.774 40.800 0.109 0.000 0.961 282 D HN 0.303 nan 8.370 nan 0.000 0.460 283 Y N 0.652 120.959 120.300 0.011 0.000 2.145 283 Y HA -0.130 4.420 4.550 -0.000 0.000 0.286 283 Y C 2.217 178.141 175.900 0.039 0.000 1.145 283 Y CA 1.691 59.812 58.100 0.034 0.000 1.148 283 Y CB -0.466 38.018 38.460 0.039 0.000 0.981 283 Y HN -0.003 nan 8.280 nan 0.000 0.507 284 M N -0.875 118.668 119.600 -0.095 0.000 2.065 284 M HA -0.277 4.203 4.480 -0.001 0.000 0.259 284 M C 2.149 178.445 176.300 -0.006 0.000 1.069 284 M CA 1.898 57.108 55.300 -0.150 0.000 1.110 284 M CB -0.668 31.879 32.600 -0.088 0.000 1.328 284 M HN 0.319 nan 8.290 nan 0.000 0.405 285 H N -0.045 119.055 119.070 0.050 0.000 2.299 285 H HA -0.028 4.528 4.556 -0.000 0.000 0.302 285 H C 2.205 177.553 175.328 0.033 0.000 1.078 285 H CA 1.514 57.622 56.048 0.100 0.000 1.323 285 H CB -0.433 29.473 29.762 0.240 0.000 1.381 285 H HN 0.351 nan 8.280 nan 0.000 0.498 286 R N -0.297 120.291 120.500 0.146 0.000 2.112 286 R HA 0.055 4.395 4.340 -0.001 0.000 0.216 286 R C 2.415 178.703 176.300 -0.019 0.000 1.080 286 R CA 0.607 56.733 56.100 0.045 0.000 0.996 286 R CB 0.218 30.552 30.300 0.058 0.000 0.902 286 R HN 0.032 nan 8.270 nan 0.000 0.449 287 R N 0.007 120.464 120.500 -0.072 0.000 2.075 287 R HA 0.073 4.413 4.340 -0.001 0.000 0.220 287 R C 1.915 178.115 176.300 -0.168 0.000 1.118 287 R CA 1.247 57.274 56.100 -0.121 0.000 0.986 287 R CB -0.337 29.868 30.300 -0.159 0.000 0.884 287 R HN 0.151 nan 8.270 nan 0.000 0.439 288 C N -1.140 117.987 119.300 -0.289 0.000 2.485 288 C HA 0.376 4.836 4.460 -0.001 0.000 0.278 288 C C 1.417 176.460 174.990 0.087 0.000 1.356 288 C CA 0.505 59.438 59.018 -0.142 0.000 1.747 288 C CB -0.507 27.077 27.740 -0.261 0.000 2.001 288 C HN 0.743 nan 8.230 nan 0.000 0.501 289 G N 0.922 109.778 108.800 0.093 0.000 2.182 289 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.248 289 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.248 289 G C -0.261 174.837 174.900 0.331 0.000 1.042 289 G CA -0.005 45.261 45.100 0.277 0.000 0.775 289 G HN 0.558 nan 8.290 nan 0.000 0.501 290 I N 0.271 120.910 120.570 0.116 0.000 2.474 290 I HA 0.544 4.714 4.170 -0.001 0.000 0.294 290 I C 0.439 176.632 176.117 0.127 0.000 1.005 290 I CA -1.229 60.047 61.300 -0.040 0.000 1.113 290 I CB 1.803 39.653 38.000 -0.251 0.000 1.289 290 I HN -0.026 nan 8.210 nan 0.000 0.436 291 I N 4.644 125.262 120.570 0.079 0.000 2.377 291 I HA 0.209 4.379 4.170 -0.001 0.000 0.293 291 I C 1.083 177.262 176.117 0.102 0.000 0.987 291 I CA -0.587 60.818 61.300 0.174 0.000 1.185 291 I CB 1.638 39.720 38.000 0.138 0.000 1.341 291 I HN 0.688 nan 8.210 nan 0.000 0.455 292 H N 4.708 123.819 119.070 0.069 0.000 2.343 292 H HA -0.133 4.423 4.556 -0.001 0.000 0.303 292 H C 1.600 176.910 175.328 -0.031 0.000 1.068 292 H CA 2.484 58.532 56.048 0.000 0.000 1.359 292 H CB 0.619 30.384 29.762 0.004 0.000 1.402 292 H HN 0.947 nan 8.280 nan 0.000 0.515 293 T N -1.979 112.668 114.554 0.155 0.000 7.679 293 T HA -0.267 4.083 4.350 -0.001 0.000 0.300 293 T C 0.242 174.973 174.700 0.052 0.000 2.098 293 T CA 1.820 63.917 62.100 -0.006 0.000 3.313 293 T CB -1.980 66.808 68.868 -0.132 0.000 1.898 293 T HN 0.468 nan 8.240 nan 0.000 1.144 294 D N 0.277 120.851 120.400 0.291 0.000 2.997 294 D HA 0.388 5.028 4.640 -0.001 0.000 0.362 294 D C -0.184 176.134 176.300 0.029 0.000 1.298 294 D CA -0.644 53.455 54.000 0.165 0.000 0.756 294 D CB -0.072 40.804 40.800 0.126 0.000 1.216 294 D HN 0.549 nan 8.370 nan 0.000 0.496 295 I N 2.397 122.881 120.570 -0.143 0.000 2.556 295 I HA 0.221 4.390 4.170 -0.001 0.000 0.284 295 I C 0.641 176.525 176.117 -0.389 0.000 1.114 295 I CA 0.401 61.496 61.300 -0.341 0.000 1.418 295 I CB 0.124 37.981 38.000 -0.238 0.000 1.394 295 I HN 0.284 nan 8.210 nan 0.000 0.552 296 K N 6.855 126.989 120.400 -0.443 0.000 2.685 296 K HA 0.384 4.703 4.320 -0.001 0.000 0.290 296 K C -2.832 173.576 176.600 -0.320 0.000 1.018 296 K CA -1.086 54.781 56.287 -0.701 0.000 0.860 296 K CB 1.435 33.418 32.500 -0.862 0.000 1.498 296 K HN 0.006 nan 8.250 nan 0.000 0.390 297 P HA -0.221 nan 4.420 nan 0.000 0.216 297 P C 0.458 177.721 177.300 -0.061 0.000 1.150 297 P CA 1.600 64.654 63.100 -0.076 0.000 0.843 297 P CB 0.161 31.860 31.700 -0.002 0.000 0.787 298 E N -0.297 119.872 120.200 -0.051 0.000 2.265 298 E HA -0.101 4.249 4.350 -0.001 0.000 0.196 298 E C 1.248 177.828 176.600 -0.033 0.000 0.996 298 E CA 0.817 57.203 56.400 -0.023 0.000 0.832 298 E CB -0.790 28.913 29.700 0.005 0.000 0.756 298 E HN 0.314 nan 8.360 nan 0.000 0.491 299 N N -0.025 118.639 118.700 -0.060 0.000 2.251 299 N HA 0.078 4.818 4.740 -0.001 0.000 0.217 299 N C -1.054 174.417 175.510 -0.066 0.000 1.124 299 N CA 0.102 53.129 53.050 -0.040 0.000 0.843 299 N CB 1.248 39.739 38.487 0.007 0.000 1.024 299 N HN -0.085 nan 8.380 nan 0.000 0.501 300 V N 1.936 121.808 119.914 -0.071 0.000 2.443 300 V HA 0.402 4.522 4.120 -0.001 0.000 0.293 300 V C -0.028 176.040 176.094 -0.042 0.000 1.021 300 V CA -0.717 61.546 62.300 -0.061 0.000 0.848 300 V CB 2.126 33.907 31.823 -0.069 0.000 0.998 300 V HN 0.002 nan 8.190 nan 0.000 0.424 301 L N 5.202 126.405 121.223 -0.034 0.000 2.360 301 L HA 0.711 5.051 4.340 -0.001 0.000 0.271 301 L C -0.109 176.753 176.870 -0.013 0.000 1.057 301 L CA -0.257 54.566 54.840 -0.028 0.000 0.803 301 L CB 1.643 43.679 42.059 -0.037 0.000 1.207 301 L HN 0.621 nan 8.230 nan 0.000 0.445 302 M N 2.415 122.006 119.600 -0.015 0.000 2.631 302 M HA 0.527 5.007 4.480 -0.001 0.000 0.288 302 M C -1.942 174.352 176.300 -0.011 0.000 1.260 302 M CA -0.328 54.967 55.300 -0.008 0.000 0.842 302 M CB 3.076 35.663 32.600 -0.021 0.000 1.743 302 M HN 0.789 nan 8.290 nan 0.000 0.461 303 E N 1.817 122.014 120.200 -0.004 0.000 2.390 303 E HA 0.449 4.799 4.350 -0.001 0.000 0.280 303 E C -1.779 174.820 176.600 -0.002 0.000 0.992 303 E CA -0.923 55.473 56.400 -0.007 0.000 0.790 303 E CB 1.660 31.361 29.700 0.001 0.000 1.248 303 E HN 0.496 nan 8.360 nan 0.000 0.447 304 I N 2.370 122.935 120.570 -0.008 0.000 2.371 304 I HA 0.059 4.229 4.170 -0.001 0.000 0.290 304 I C 0.792 176.916 176.117 0.012 0.000 1.028 304 I CA -0.089 61.213 61.300 0.003 0.000 1.345 304 I CB 1.470 39.468 38.000 -0.005 0.000 1.407 304 I HN 0.653 nan 8.210 nan 0.000 0.501 305 V N 4.523 124.450 119.914 0.023 0.000 2.922 305 V HA 0.198 4.318 4.120 -0.001 0.000 0.242 305 V C 0.239 176.344 176.094 0.018 0.000 1.094 305 V CA 1.202 63.514 62.300 0.019 0.000 1.106 305 V CB 0.408 32.246 31.823 0.024 0.000 0.799 305 V HN 0.888 nan 8.190 nan 0.000 0.474 540 P HA 0.028 nan 4.420 nan 0.000 0.218 540 P C 0.706 178.014 177.300 0.012 0.000 1.146 540 P CA 1.162 64.271 63.100 0.016 0.000 0.813 540 P CB 0.004 31.709 31.700 0.008 0.000 0.778 541 E N -1.766 118.442 120.200 0.014 0.000 2.481 541 E HA 0.091 4.441 4.350 -0.001 0.000 0.198 541 E C 0.121 176.726 176.600 0.007 0.000 1.027 541 E CA -0.086 56.314 56.400 0.001 0.000 0.900 541 E CB -0.434 29.264 29.700 -0.004 0.000 0.993 541 E HN 0.161 nan 8.360 nan 0.000 0.482 542 N N 0.659 119.389 118.700 0.050 0.000 2.747 542 N HA -0.200 4.540 4.740 -0.001 0.000 0.249 542 N C -0.461 175.121 175.510 0.120 0.000 1.107 542 N CA 0.581 53.702 53.050 0.119 0.000 0.707 542 N CB -1.676 36.820 38.487 0.015 0.000 1.054 542 N HN 0.243 nan 8.380 nan 0.000 0.555 543 L N 1.181 122.450 121.223 0.076 0.000 2.312 543 L HA 0.559 4.899 4.340 -0.001 0.000 0.281 543 L C 1.145 178.064 176.870 0.080 0.000 1.070 543 L CA -0.550 54.325 54.840 0.060 0.000 0.805 543 L CB 0.919 42.995 42.059 0.028 0.000 1.174 543 L HN 0.132 nan 8.230 nan 0.000 0.434 544 I N 0.299 120.920 120.570 0.084 0.000 3.108 544 I HA 0.628 4.798 4.170 -0.001 0.000 0.312 544 I C -1.076 175.078 176.117 0.062 0.000 1.095 544 I CA -0.830 60.511 61.300 0.068 0.000 1.000 544 I CB 2.243 40.288 38.000 0.074 0.000 1.229 544 I HN 0.629 nan 8.210 nan 0.000 0.454 545 Q N 3.170 123.005 119.800 0.060 0.000 2.305 545 Q HA 0.588 4.928 4.340 -0.001 0.000 0.271 545 Q C -1.818 174.237 176.000 0.092 0.000 1.046 545 Q CA -0.747 55.116 55.803 0.099 0.000 0.798 545 Q CB 2.942 31.732 28.738 0.086 0.000 1.286 545 Q HN 0.755 nan 8.270 nan 0.000 0.435 546 I N -0.288 120.366 120.570 0.140 0.000 2.910 546 I HA 0.664 4.834 4.170 -0.001 0.000 0.310 546 I C -1.325 174.883 176.117 0.151 0.000 1.043 546 I CA -0.581 60.776 61.300 0.095 0.000 1.053 546 I CB 2.006 40.026 38.000 0.033 0.000 1.242 546 I HN 0.485 nan 8.210 nan 0.000 0.452 547 K N 3.908 124.351 120.400 0.072 0.000 2.513 547 K HA 0.572 4.891 4.320 -0.001 0.000 0.251 547 K C -1.360 175.253 176.600 0.023 0.000 0.939 547 K CA -0.590 55.735 56.287 0.063 0.000 0.793 547 K CB 2.371 34.885 32.500 0.024 0.000 1.241 547 K HN 0.590 nan 8.250 nan 0.000 0.431 548 I N 2.820 123.412 120.570 0.037 0.000 2.533 548 I HA 0.147 4.317 4.170 -0.001 0.000 0.284 548 I C 0.421 176.551 176.117 0.022 0.000 1.109 548 I CA 0.178 61.486 61.300 0.014 0.000 1.412 548 I CB 0.912 38.935 38.000 0.038 0.000 1.396 548 I HN 0.674 nan 8.210 nan 0.000 0.543 549 A N 4.431 127.260 122.820 0.016 0.000 2.414 549 A HA 0.545 4.865 4.320 -0.001 0.000 0.278 549 A C -0.273 177.349 177.584 0.063 0.000 1.228 549 A CA -0.472 51.539 52.037 -0.042 0.000 0.857 549 A CB 0.879 19.800 19.000 -0.132 0.000 1.389 549 A HN 0.743 nan 8.150 nan 0.000 0.452 550 D N -0.962 119.399 120.400 -0.065 0.000 3.508 550 D HA -0.122 4.518 4.640 -0.001 0.000 0.232 550 D C -0.249 175.955 176.300 -0.159 0.000 1.131 550 D CA 0.606 54.576 54.000 -0.049 0.000 1.040 550 D CB -1.059 39.745 40.800 0.006 0.000 0.879 550 D HN 0.434 nan 8.370 nan 0.000 0.407 551 L N 1.666 122.785 121.223 -0.174 0.000 2.688 551 L HA 0.251 4.591 4.340 -0.001 0.000 0.234 551 L C 2.374 179.105 176.870 -0.231 0.000 1.192 551 L CA 0.378 55.042 54.840 -0.293 0.000 0.984 551 L CB -0.100 41.859 42.059 -0.167 0.000 1.232 551 L HN 0.451 nan 8.230 nan 0.000 0.465 552 G N 0.077 108.746 108.800 -0.217 0.000 2.498 552 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.219 552 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.219 552 G C 1.171 175.887 174.900 -0.307 0.000 1.119 552 G CA 0.371 45.286 45.100 -0.308 0.000 0.766 552 G HN 0.378 nan 8.290 nan 0.000 0.552 553 N N 0.087 118.639 118.700 -0.247 0.000 2.177 553 N HA 0.247 4.987 4.740 -0.001 0.000 0.218 553 N C 0.807 176.247 175.510 -0.116 0.000 1.182 553 N CA 0.079 53.032 53.050 -0.161 0.000 0.882 553 N CB 1.017 39.423 38.487 -0.135 0.000 1.052 553 N HN 0.270 nan 8.380 nan 0.000 0.519 554 A N 0.975 123.680 122.820 -0.190 0.000 2.406 554 A HA 0.438 4.758 4.320 -0.001 0.000 0.243 554 A C 0.831 178.364 177.584 -0.085 0.000 1.082 554 A CA -0.186 51.740 52.037 -0.185 0.000 0.786 554 A CB 0.185 19.021 19.000 -0.273 0.000 1.029 554 A HN 0.454 nan 8.150 nan 0.000 0.495 555 C N -1.544 117.639 119.300 -0.195 0.000 3.318 555 C HA 0.918 5.378 4.460 -0.001 0.000 0.329 555 C C -1.099 173.631 174.990 -0.434 0.000 1.449 555 C CA -1.402 57.382 59.018 -0.391 0.000 1.397 555 C CB -0.101 27.486 27.740 -0.255 0.000 1.810 555 C HN 0.858 nan 8.230 nan 0.000 0.449 556 W N 0.179 121.330 121.300 -0.248 0.000 2.436 556 W HA 0.532 5.191 4.660 -0.000 0.000 0.347 556 W C 1.306 177.791 176.519 -0.056 0.000 1.136 556 W CA -0.443 56.829 57.345 -0.122 0.000 1.286 556 W CB 0.340 29.663 29.460 -0.229 0.000 1.253 556 W HN 0.900 nan 8.180 nan 0.000 0.617 557 Y N 0.165 120.594 120.300 0.215 0.000 2.352 557 Y HA -0.179 4.370 4.550 -0.001 0.000 0.292 557 Y C 1.382 177.279 175.900 -0.004 0.000 1.136 557 Y CA 1.765 59.930 58.100 0.110 0.000 1.227 557 Y CB -0.444 38.067 38.460 0.085 0.000 0.991 557 Y HN 0.344 nan 8.280 nan 0.000 0.545 558 D N 0.039 119.894 120.400 -0.907 0.000 2.402 558 D HA 0.092 4.731 4.640 -0.001 0.000 0.216 558 D C -0.312 175.715 176.300 -0.455 0.000 1.128 558 D CA -0.031 53.496 54.000 -0.788 0.000 0.833 558 D CB -0.094 40.085 40.800 -1.035 0.000 0.971 558 D HN 0.651 nan 8.370 nan 0.000 0.503 559 E N 0.557 120.584 120.200 -0.289 0.000 2.640 559 E HA 0.085 4.434 4.350 -0.001 0.000 0.360 559 E C -1.230 175.293 176.600 -0.128 0.000 1.014 559 E CA -0.565 55.709 56.400 -0.209 0.000 0.757 559 E CB 0.301 29.897 29.700 -0.173 0.000 1.565 559 E HN -0.018 nan 8.360 nan 0.000 0.381 560 H N 2.217 121.145 119.070 -0.238 0.000 2.629 560 H HA 0.129 4.685 4.556 -0.000 0.000 0.357 560 H C 0.221 175.527 175.328 -0.036 0.000 1.121 560 H CA 0.137 56.086 56.048 -0.165 0.000 1.406 560 H CB 0.569 30.199 29.762 -0.220 0.000 1.456 560 H HN 0.575 nan 8.280 nan 0.000 0.579 561 Y N 0.209 120.662 120.300 0.255 0.000 2.396 561 Y HA 0.069 4.619 4.550 -0.001 0.000 0.292 561 Y C 0.632 176.622 175.900 0.150 0.000 1.128 561 Y CA 0.445 58.640 58.100 0.158 0.000 1.194 561 Y CB 1.011 39.534 38.460 0.105 0.000 1.124 561 Y HN 0.394 nan 8.280 nan 0.000 0.543 562 T N -0.543 114.226 114.554 0.358 0.000 2.900 562 T HA 0.172 4.521 4.350 -0.001 0.000 0.303 562 T C -0.020 174.878 174.700 0.331 0.000 1.142 562 T CA -0.788 61.468 62.100 0.259 0.000 1.007 562 T CB 1.636 70.595 68.868 0.152 0.000 1.156 562 T HN 0.010 nan 8.240 nan 0.000 0.490 563 N N 0.591 119.461 118.700 0.284 0.000 2.392 563 N HA 0.042 4.781 4.740 -0.001 0.000 0.177 563 N C 0.163 175.712 175.510 0.065 0.000 1.066 563 N CA 0.219 53.467 53.050 0.330 0.000 0.895 563 N CB 0.370 39.050 38.487 0.322 0.000 0.988 563 N HN 0.374 nan 8.380 nan 0.000 0.457 564 S N 2.170 117.900 115.700 0.050 0.000 3.483 564 S HA 0.285 4.755 4.470 -0.001 0.000 0.274 564 S C 0.667 175.216 174.600 -0.084 0.000 1.289 564 S CA -0.445 57.749 58.200 -0.010 0.000 0.938 564 S CB -0.477 62.739 63.200 0.027 0.000 1.453 564 S HN 0.232 nan 8.310 nan 0.000 0.494 565 I N -0.993 119.450 120.570 -0.212 0.000 3.264 565 I HA 0.633 4.803 4.170 -0.001 0.000 0.309 565 I C -0.687 175.313 176.117 -0.194 0.000 1.099 565 I CA -1.401 59.748 61.300 -0.252 0.000 0.989 565 I CB 0.937 38.636 38.000 -0.501 0.000 1.250 565 I HN 0.346 nan 8.210 nan 0.000 0.478 566 Q N -0.039 119.681 119.800 -0.133 0.000 3.245 566 Q HA -0.107 4.233 4.340 -0.001 0.000 0.024 566 Q C -0.944 175.079 176.000 0.039 0.000 1.716 566 Q CA 0.615 56.398 55.803 -0.033 0.000 0.236 566 Q CB -0.818 27.892 28.738 -0.047 0.000 0.624 566 Q HN 0.842 nan 8.270 nan 0.000 0.322 567 T N 1.336 115.971 114.554 0.135 0.000 2.806 567 T HA 0.253 4.603 4.350 -0.001 0.000 0.290 567 T C 1.044 175.885 174.700 0.234 0.000 0.966 567 T CA -0.191 62.020 62.100 0.186 0.000 1.060 567 T CB 1.373 70.382 68.868 0.235 0.000 0.927 567 T HN 0.622 nan 8.240 nan 0.000 0.485 568 R N 2.903 123.476 120.500 0.121 0.000 2.313 568 R HA -0.309 4.031 4.340 -0.001 0.000 0.210 568 R C 1.726 178.068 176.300 0.069 0.000 1.096 568 R CA 2.633 58.775 56.100 0.070 0.000 0.681 568 R CB -0.773 29.516 30.300 -0.019 0.000 0.918 568 R HN 0.693 nan 8.270 nan 0.000 0.333 569 E N -1.363 118.767 120.200 -0.117 0.000 2.209 569 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 569 E C 1.324 177.786 176.600 -0.230 0.000 0.993 569 E CA 1.716 57.907 56.400 -0.347 0.000 0.819 569 E CB -0.202 29.043 29.700 -0.759 0.000 0.745 569 E HN 0.683 nan 8.360 nan 0.000 0.477 570 Y N -0.552 119.892 120.300 0.241 0.000 2.607 570 Y HA 0.285 4.834 4.550 -0.001 0.000 0.266 570 Y C 0.558 176.644 175.900 0.310 0.000 1.178 570 Y CA -0.559 57.724 58.100 0.306 0.000 1.226 570 Y CB 0.008 38.588 38.460 0.200 0.000 1.144 570 Y HN -0.205 nan 8.280 nan 0.000 0.528 571 R N 1.925 122.610 120.500 0.307 0.000 2.340 571 R HA 0.288 4.628 4.340 -0.001 0.000 0.300 571 R C 0.375 176.517 176.300 -0.263 0.000 1.069 571 R CA -0.066 56.055 56.100 0.035 0.000 0.984 571 R CB 0.571 30.847 30.300 -0.039 0.000 1.003 571 R HN 0.292 nan 8.270 nan 0.000 0.459 572 S N 4.608 119.970 115.700 -0.564 0.000 2.614 572 S HA 0.244 4.713 4.470 -0.001 0.000 0.265 572 S C -1.639 172.360 174.600 -1.002 0.000 1.303 572 S CA -1.193 56.231 58.200 -1.293 0.000 1.000 572 S CB 1.405 64.116 63.200 -0.815 0.000 0.935 572 S HN 0.574 nan 8.310 nan 0.000 0.551 573 P HA -0.078 nan 4.420 nan 0.000 0.219 573 P C 0.731 177.782 177.300 -0.416 0.000 1.150 573 P CA 1.137 63.815 63.100 -0.704 0.000 0.814 573 P CB -0.007 31.309 31.700 -0.640 0.000 0.787 574 E N 0.304 120.297 120.200 -0.346 0.000 2.031 574 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 574 E C 2.211 178.728 176.600 -0.138 0.000 0.994 574 E CA 1.139 57.447 56.400 -0.152 0.000 0.800 574 E CB -1.446 28.242 29.700 -0.020 0.000 0.752 574 E HN 0.043 nan 8.360 nan 0.000 0.447 575 V N 1.058 120.835 119.914 -0.229 0.000 2.343 575 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 575 V C 2.259 178.269 176.094 -0.140 0.000 1.051 575 V CA 1.483 63.646 62.300 -0.229 0.000 1.036 575 V CB -0.534 31.061 31.823 -0.380 0.000 0.654 575 V HN 0.236 nan 8.190 nan 0.000 0.451 576 L N -0.936 120.148 121.223 -0.232 0.000 2.083 576 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 576 L C 2.153 179.023 176.870 -0.000 0.000 1.083 576 L CA 1.267 55.990 54.840 -0.195 0.000 0.752 576 L CB -0.389 41.403 42.059 -0.445 0.000 0.899 576 L HN 0.308 nan 8.230 nan 0.000 0.433 577 L N -0.515 120.683 121.223 -0.042 0.000 2.591 577 L HA 0.179 4.519 4.340 -0.001 0.000 0.228 577 L C 1.438 178.273 176.870 -0.057 0.000 1.133 577 L CA 0.842 55.731 54.840 0.083 0.000 0.880 577 L CB -0.423 41.632 42.059 -0.008 0.000 1.033 577 L HN 0.324 nan 8.230 nan 0.000 0.450 578 G N -0.554 108.159 108.800 -0.145 0.000 2.176 578 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.252 578 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.252 578 G C 0.426 175.168 174.900 -0.264 0.000 1.024 578 G CA 0.234 45.071 45.100 -0.439 0.000 0.755 578 G HN 0.618 nan 8.290 nan 0.000 0.507 579 A N 0.137 122.885 122.820 -0.121 0.000 2.252 579 A HA 0.931 5.251 4.320 -0.001 0.000 0.305 579 A C -1.294 176.316 177.584 0.044 0.000 1.097 579 A CA -1.098 50.879 52.037 -0.099 0.000 0.849 579 A CB 0.903 19.812 19.000 -0.152 0.000 1.142 579 A HN 0.269 nan 8.150 nan 0.000 0.499 580 P HA 0.181 nan 4.420 nan 0.000 0.269 580 P C -0.814 176.602 177.300 0.193 0.000 1.215 580 P CA 0.276 63.409 63.100 0.054 0.000 0.780 580 P CB 0.378 32.110 31.700 0.054 0.000 0.898 581 W N -0.038 121.305 121.300 0.072 0.000 3.047 581 W HA 0.731 5.390 4.660 -0.000 0.000 0.341 581 W C -1.037 175.496 176.519 0.023 0.000 1.225 581 W CA -0.979 56.370 57.345 0.007 0.000 1.150 581 W CB 1.089 30.492 29.460 -0.095 0.000 1.470 581 W HN 0.653 nan 8.180 nan 0.000 0.578 582 G N -0.708 108.199 108.800 0.179 0.000 2.871 582 G HA2 0.299 4.258 3.960 -0.001 0.000 0.282 582 G HA3 0.299 4.258 3.960 -0.001 0.000 0.282 582 G C -0.079 174.749 174.900 -0.119 0.000 1.212 582 G CA 0.118 45.208 45.100 -0.018 0.000 0.812 582 G HN 0.639 nan 8.290 nan 0.000 0.547 583 C N 0.649 119.738 119.300 -0.352 0.000 2.403 583 C HA 0.057 4.517 4.460 -0.001 0.000 0.279 583 C C 3.030 177.445 174.990 -0.958 0.000 1.269 583 C CA 1.350 59.952 59.018 -0.694 0.000 1.774 583 C CB -1.260 25.974 27.740 -0.843 0.000 1.993 583 C HN 0.874 nan 8.230 nan 0.000 0.496 584 G N 0.329 108.261 108.800 -1.448 0.000 2.501 584 G HA2 0.005 3.965 3.960 -0.001 0.000 0.220 584 G HA3 0.005 3.965 3.960 -0.001 0.000 0.220 584 G C 1.751 176.437 174.900 -0.357 0.000 1.114 584 G CA 0.925 45.268 45.100 -1.261 0.000 0.757 584 G HN 0.642 nan 8.290 nan 0.000 0.559 585 A N 1.018 123.706 122.820 -0.219 0.000 1.930 585 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 585 A C 2.067 179.676 177.584 0.041 0.000 1.175 585 A CA 1.850 53.851 52.037 -0.061 0.000 0.627 585 A CB -0.254 18.678 19.000 -0.112 0.000 0.815 585 A HN 0.263 nan 8.150 nan 0.000 0.443 586 D N 0.098 120.524 120.400 0.044 0.000 2.178 586 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 586 D C 1.842 178.246 176.300 0.174 0.000 0.980 586 D CA 0.840 54.928 54.000 0.146 0.000 0.842 586 D CB -0.178 40.795 40.800 0.289 0.000 0.948 586 D HN 0.350 nan 8.370 nan 0.000 0.472 587 I N 0.329 121.010 120.570 0.184 0.000 2.252 587 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 587 I C 2.416 178.636 176.117 0.171 0.000 1.102 587 I CA 0.706 62.122 61.300 0.194 0.000 1.385 587 I CB -1.233 36.925 38.000 0.263 0.000 1.064 587 I HN 0.267 nan 8.210 nan 0.000 0.414 588 W N 2.384 123.709 121.300 0.041 0.000 2.333 588 W HA -0.231 4.429 4.660 -0.000 0.000 0.316 588 W C 2.579 179.156 176.519 0.097 0.000 1.215 588 W CA 1.986 59.364 57.345 0.054 0.000 1.278 588 W CB -0.456 29.020 29.460 0.027 0.000 1.154 588 W HN 0.106 nan 8.180 nan 0.000 0.486 589 S N 0.505 116.436 115.700 0.384 0.000 2.370 589 S HA -0.215 4.254 4.470 -0.001 0.000 0.226 589 S C 1.679 176.403 174.600 0.207 0.000 1.033 589 S CA 2.325 60.733 58.200 0.347 0.000 1.011 589 S CB -0.862 62.484 63.200 0.244 0.000 0.852 589 S HN 0.287 nan 8.310 nan 0.000 0.457 590 T N 2.144 116.759 114.554 0.103 0.000 2.788 590 T HA -0.026 4.324 4.350 -0.001 0.000 0.268 590 T C 2.112 176.810 174.700 -0.004 0.000 1.044 590 T CA 1.174 63.300 62.100 0.043 0.000 1.139 590 T CB -0.433 68.453 68.868 0.030 0.000 0.867 590 T HN 0.484 nan 8.240 nan 0.000 0.454 591 A N 0.479 123.242 122.820 -0.095 0.000 1.898 591 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 591 A C 2.672 180.171 177.584 -0.143 0.000 1.181 591 A CA 1.345 53.259 52.037 -0.205 0.000 0.620 591 A CB -1.198 17.585 19.000 -0.361 0.000 0.819 591 A HN 0.633 nan 8.150 nan 0.000 0.442 592 C N -1.189 118.048 119.300 -0.104 0.000 2.429 592 C HA -0.039 4.420 4.460 -0.001 0.000 0.277 592 C C 2.527 177.628 174.990 0.185 0.000 1.262 592 C CA 1.037 60.045 59.018 -0.017 0.000 1.733 592 C CB -1.401 26.383 27.740 0.074 0.000 2.010 592 C HN 0.688 nan 8.230 nan 0.000 0.483 593 L N 1.255 122.654 121.223 0.292 0.000 1.994 593 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 593 L C 2.245 179.203 176.870 0.148 0.000 1.071 593 L CA 1.900 56.912 54.840 0.286 0.000 0.745 593 L CB -0.806 41.343 42.059 0.150 0.000 0.892 593 L HN 0.315 nan 8.230 nan 0.000 0.431 594 I N -1.061 119.568 120.570 0.098 0.000 2.208 594 I HA -0.341 3.829 4.170 -0.001 0.000 0.245 594 I C 2.418 178.563 176.117 0.046 0.000 1.097 594 I CA 1.829 63.180 61.300 0.084 0.000 1.363 594 I CB -0.454 37.610 38.000 0.107 0.000 1.051 594 I HN 0.346 nan 8.210 nan 0.000 0.413 595 F N 1.646 121.515 119.950 -0.134 0.000 2.134 595 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 595 F C 2.512 178.199 175.800 -0.187 0.000 1.097 595 F CA 1.922 59.792 58.000 -0.216 0.000 1.264 595 F CB -0.185 38.643 39.000 -0.286 0.000 1.001 595 F HN 0.038 nan 8.300 nan 0.000 0.479 596 E N 0.388 120.639 120.200 0.085 0.000 2.077 596 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 596 E C 2.286 178.810 176.600 -0.127 0.000 0.989 596 E CA 1.437 57.822 56.400 -0.027 0.000 0.800 596 E CB -0.243 29.484 29.700 0.045 0.000 0.746 596 E HN 0.510 nan 8.360 nan 0.000 0.452 597 L N 0.551 121.728 121.223 -0.076 0.000 2.083 597 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 597 L C 2.446 179.237 176.870 -0.133 0.000 1.083 597 L CA 0.846 55.634 54.840 -0.087 0.000 0.752 597 L CB -0.332 41.711 42.059 -0.026 0.000 0.899 597 L HN 0.239 nan 8.230 nan 0.000 0.433 598 I N -0.392 120.071 120.570 -0.177 0.000 2.233 598 I HA -0.222 3.947 4.170 -0.001 0.000 0.243 598 I C 2.634 178.576 176.117 -0.291 0.000 1.093 598 I CA 1.925 63.108 61.300 -0.195 0.000 1.380 598 I CB -0.414 37.421 38.000 -0.275 0.000 1.067 598 I HN 0.398 nan 8.210 nan 0.000 0.413 599 T N -2.884 111.352 114.554 -0.529 0.000 3.039 599 T HA 0.285 4.634 4.350 -0.001 0.000 0.250 599 T C 1.641 176.218 174.700 -0.204 0.000 1.052 599 T CA 0.684 62.450 62.100 -0.558 0.000 1.125 599 T CB 0.667 68.801 68.868 -1.223 0.000 0.908 599 T HN 0.482 nan 8.240 nan 0.000 0.473 600 G N 1.237 109.927 108.800 -0.183 0.000 2.194 600 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.236 600 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.236 600 G C -0.408 174.469 174.900 -0.037 0.000 0.987 600 G CA 0.120 45.177 45.100 -0.071 0.000 0.635 600 G HN 0.621 nan 8.290 nan 0.000 0.520 601 D N -0.411 119.953 120.400 -0.060 0.000 2.374 601 D HA 0.635 5.274 4.640 -0.001 0.000 0.239 601 D C 0.121 176.422 176.300 0.002 0.000 0.991 601 D CA -0.565 53.432 54.000 -0.004 0.000 0.960 601 D CB 0.935 41.862 40.800 0.212 0.000 1.284 601 D HN 0.039 nan 8.370 nan 0.000 0.512 602 F N 0.747 120.788 119.950 0.151 0.000 2.418 602 F HA 0.019 4.546 4.527 -0.000 0.000 0.341 602 F C 1.636 177.424 175.800 -0.020 0.000 1.120 602 F CA -0.704 57.323 58.000 0.045 0.000 1.232 602 F CB 0.760 39.737 39.000 -0.038 0.000 1.175 602 F HN 0.180 nan 8.300 nan 0.000 0.569 603 L N 2.210 123.362 121.223 -0.118 0.000 2.072 603 L HA 0.068 4.407 4.340 -0.001 0.000 0.205 603 L C -0.137 176.212 176.870 -0.867 0.000 1.079 603 L CA 1.733 56.017 54.840 -0.927 0.000 0.752 603 L CB -0.460 40.794 42.059 -1.341 0.000 0.906 603 L HN 0.396 nan 8.230 nan 0.000 0.436 615 D N 0.732 121.169 120.400 0.061 0.000 2.133 615 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 615 D C 1.131 177.355 176.300 -0.126 0.000 0.997 615 D CA 2.338 56.330 54.000 -0.014 0.000 0.840 615 D CB 0.053 40.900 40.800 0.078 0.000 0.947 615 D HN 0.775 nan 8.370 nan 0.000 0.452 616 D N 0.463 120.878 120.400 0.025 0.000 2.092 616 D HA -0.130 4.510 4.640 -0.001 0.000 0.193 616 D C 1.627 177.885 176.300 -0.070 0.000 0.994 616 D CA 1.183 55.170 54.000 -0.021 0.000 0.828 616 D CB -0.125 40.724 40.800 0.081 0.000 0.963 616 D HN 0.233 nan 8.370 nan 0.000 0.450 617 D N -0.500 119.890 120.400 -0.018 0.000 2.117 617 D HA -0.183 4.456 4.640 -0.001 0.000 0.197 617 D C 1.956 178.267 176.300 0.018 0.000 0.987 617 D CA 0.971 54.965 54.000 -0.009 0.000 0.829 617 D CB -0.301 40.497 40.800 -0.003 0.000 0.961 617 D HN 0.284 nan 8.370 nan 0.000 0.460 618 H N 1.386 120.387 119.070 -0.115 0.000 2.319 618 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 618 H C 2.276 177.474 175.328 -0.217 0.000 1.092 618 H CA 1.003 56.962 56.048 -0.149 0.000 1.302 618 H CB -0.453 29.201 29.762 -0.179 0.000 1.373 618 H HN 0.164 nan 8.280 nan 0.000 0.497 619 I N 0.064 120.541 120.570 -0.155 0.000 2.315 619 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 619 I C 2.775 178.825 176.117 -0.112 0.000 1.117 619 I CA 0.958 62.107 61.300 -0.250 0.000 1.404 619 I CB -0.421 37.340 38.000 -0.398 0.000 1.071 619 I HN 0.257 nan 8.210 nan 0.000 0.419 620 A N 0.228 123.000 122.820 -0.078 0.000 1.969 620 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 620 A C 2.257 179.853 177.584 0.020 0.000 1.169 620 A CA 1.302 53.316 52.037 -0.040 0.000 0.635 620 A CB -0.461 18.509 19.000 -0.051 0.000 0.810 620 A HN 0.464 nan 8.150 nan 0.000 0.445 621 Q N -0.602 119.241 119.800 0.072 0.000 2.119 621 Q HA -0.044 4.295 4.340 -0.001 0.000 0.201 621 Q C 1.976 178.133 176.000 0.261 0.000 0.972 621 Q CA 1.255 57.171 55.803 0.188 0.000 0.847 621 Q CB -0.256 28.648 28.738 0.277 0.000 0.903 621 Q HN 0.732 nan 8.270 nan 0.000 0.433 622 I N 0.579 121.204 120.570 0.092 0.000 2.252 622 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 622 I C 2.071 178.296 176.117 0.180 0.000 1.102 622 I CA 0.710 62.050 61.300 0.068 0.000 1.385 622 I CB -0.186 37.715 38.000 -0.164 0.000 1.064 622 I HN 0.225 nan 8.210 nan 0.000 0.414 623 I N 0.779 121.424 120.570 0.125 0.000 2.226 623 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 623 I C 2.551 178.797 176.117 0.215 0.000 1.100 623 I CA 1.606 63.010 61.300 0.173 0.000 1.374 623 I CB -1.212 36.863 38.000 0.126 0.000 1.057 623 I HN 0.396 nan 8.210 nan 0.000 0.413 624 E N 0.962 121.233 120.200 0.118 0.000 2.085 624 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 624 E C 2.293 179.047 176.600 0.257 0.000 0.994 624 E CA 1.344 57.800 56.400 0.093 0.000 0.801 624 E CB -0.032 29.710 29.700 0.069 0.000 0.743 624 E HN 0.334 nan 8.360 nan 0.000 0.453 625 L N -0.095 121.284 121.223 0.260 0.000 2.127 625 L HA 0.063 4.403 4.340 -0.001 0.000 0.203 625 L C 1.671 178.658 176.870 0.194 0.000 1.080 625 L CA 1.276 56.239 54.840 0.205 0.000 0.768 625 L CB 0.225 42.393 42.059 0.181 0.000 0.924 625 L HN 0.172 nan 8.230 nan 0.000 0.444 626 L N -0.646 120.720 121.223 0.238 0.000 2.906 626 L HA 0.526 4.866 4.340 -0.001 0.000 0.255 626 L C 0.769 177.756 176.870 0.195 0.000 1.166 626 L CA 0.034 54.990 54.840 0.193 0.000 0.977 626 L CB -0.105 42.080 42.059 0.209 0.000 1.313 626 L HN 0.327 nan 8.230 nan 0.000 0.549 627 G N 0.422 109.393 108.800 0.285 0.000 2.757 627 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.638 627 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.638 627 G C -0.549 174.500 174.900 0.247 0.000 1.344 627 G CA -0.974 44.293 45.100 0.278 0.000 0.855 627 G HN 0.046 nan 8.290 nan 0.000 0.537 628 E N -0.491 119.837 120.200 0.214 0.000 2.437 628 E HA 0.275 4.625 4.350 -0.001 0.000 0.263 628 E C 0.809 177.472 176.600 0.105 0.000 1.030 628 E CA -0.402 56.102 56.400 0.173 0.000 0.934 628 E CB 0.542 30.323 29.700 0.137 0.000 0.943 628 E HN 0.394 nan 8.360 nan 0.000 0.444 629 L N 4.050 125.321 121.223 0.081 0.000 2.461 629 L HA 0.137 4.476 4.340 -0.001 0.000 0.272 629 L C -1.879 174.985 176.870 -0.010 0.000 1.197 629 L CA -1.272 53.582 54.840 0.023 0.000 0.836 629 L CB -0.782 41.263 42.059 -0.023 0.000 1.105 629 L HN 0.309 nan 8.230 nan 0.000 0.477 630 P HA 0.121 nan 4.420 nan 0.000 0.271 630 P C 0.538 177.833 177.300 -0.009 0.000 1.218 630 P CA -0.212 62.899 63.100 0.018 0.000 0.780 630 P CB 0.545 32.282 31.700 0.061 0.000 0.901 631 S N 1.535 117.230 115.700 -0.008 0.000 2.400 631 S HA -0.290 4.180 4.470 -0.001 0.000 0.232 631 S C 1.878 176.463 174.600 -0.025 0.000 1.025 631 S CA 1.001 59.178 58.200 -0.038 0.000 0.993 631 S CB -1.508 61.680 63.200 -0.021 0.000 0.808 631 S HN 0.529 nan 8.310 nan 0.000 0.478 632 Y N 2.453 122.706 120.300 -0.079 0.000 2.114 632 Y HA -0.128 4.422 4.550 -0.001 0.000 0.282 632 Y C 2.004 177.856 175.900 -0.079 0.000 1.165 632 Y CA 1.619 59.673 58.100 -0.076 0.000 1.148 632 Y CB -0.559 37.852 38.460 -0.082 0.000 0.972 632 Y HN 0.236 nan 8.280 nan 0.000 0.504 633 L N -0.573 120.551 121.223 -0.164 0.000 1.994 633 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 633 L C 2.535 179.251 176.870 -0.256 0.000 1.071 633 L CA 1.583 56.276 54.840 -0.245 0.000 0.745 633 L CB -0.756 41.241 42.059 -0.104 0.000 0.892 633 L HN 0.288 nan 8.230 nan 0.000 0.431 634 L N -0.771 120.311 121.223 -0.234 0.000 2.079 634 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 634 L C 2.799 179.546 176.870 -0.204 0.000 1.081 634 L CA 1.194 55.875 54.840 -0.266 0.000 0.752 634 L CB -0.585 41.253 42.059 -0.369 0.000 0.896 634 L HN 0.243 nan 8.230 nan 0.000 0.433 635 R N 0.710 121.089 120.500 -0.203 0.000 2.073 635 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 635 R C 1.148 177.330 176.300 -0.197 0.000 1.134 635 R CA 1.974 57.971 56.100 -0.172 0.000 0.952 635 R CB -0.045 30.166 30.300 -0.148 0.000 0.850 635 R HN 0.412 nan 8.270 nan 0.000 0.433 636 N N -0.922 117.594 118.700 -0.306 0.000 2.251 636 N HA 0.124 4.863 4.740 -0.001 0.000 0.217 636 N C -0.452 174.919 175.510 -0.231 0.000 1.124 636 N CA 0.078 52.958 53.050 -0.283 0.000 0.843 636 N CB 1.544 39.783 38.487 -0.414 0.000 1.024 636 N HN 0.124 nan 8.380 nan 0.000 0.501 637 G N 0.256 108.940 108.800 -0.194 0.000 2.320 637 G HA2 0.109 4.069 3.960 -0.001 0.000 0.300 637 G HA3 0.109 4.069 3.960 -0.001 0.000 0.300 637 G C 0.590 175.402 174.900 -0.146 0.000 1.126 637 G CA -0.510 44.494 45.100 -0.160 0.000 0.896 637 G HN 0.120 nan 8.290 nan 0.000 0.436 638 K N 1.635 121.865 120.400 -0.283 0.000 2.209 638 K HA -0.086 4.233 4.320 -0.001 0.000 0.204 638 K C 0.568 177.127 176.600 -0.068 0.000 1.048 638 K CA 1.294 57.417 56.287 -0.273 0.000 0.940 638 K CB 0.030 32.234 32.500 -0.494 0.000 0.729 638 K HN 0.797 nan 8.250 nan 0.000 0.451 639 Y N -0.522 119.825 120.300 0.079 0.000 2.507 639 Y HA 0.099 4.649 4.550 -0.001 0.000 0.254 639 Y C 1.864 177.872 175.900 0.181 0.000 1.171 639 Y CA -0.670 57.483 58.100 0.088 0.000 1.238 639 Y CB 0.332 38.903 38.460 0.185 0.000 1.148 639 Y HN -0.033 nan 8.280 nan 0.000 0.525 640 T N 0.512 115.243 114.554 0.295 0.000 2.665 640 T HA -0.287 4.062 4.350 -0.001 0.000 0.268 640 T C 1.955 176.866 174.700 0.350 0.000 1.035 640 T CA 1.895 64.206 62.100 0.351 0.000 1.151 640 T CB -0.189 68.742 68.868 0.105 0.000 0.862 640 T HN 0.215 nan 8.240 nan 0.000 0.438 641 R N 1.206 121.808 120.500 0.170 0.000 2.117 641 R HA -0.109 4.231 4.340 -0.001 0.000 0.243 641 R C 2.475 178.788 176.300 0.022 0.000 1.143 641 R CA 2.112 58.272 56.100 0.100 0.000 0.968 641 R CB -1.008 29.320 30.300 0.048 0.000 0.863 641 R HN 0.605 nan 8.270 nan 0.000 0.444 642 T N -3.113 111.377 114.554 -0.107 0.000 3.085 642 T HA 0.013 4.362 4.350 -0.001 0.000 0.263 642 T C 1.415 175.782 174.700 -0.556 0.000 1.127 642 T CA 0.820 62.689 62.100 -0.385 0.000 1.103 642 T CB -0.226 68.268 68.868 -0.622 0.000 0.921 642 T HN 0.240 nan 8.240 nan 0.000 0.510 643 F N -0.646 119.320 119.950 0.027 0.000 2.667 643 F HA 0.478 5.005 4.527 -0.000 0.000 0.288 643 F C 0.300 175.868 175.800 -0.386 0.000 1.086 643 F CA -1.144 56.745 58.000 -0.185 0.000 1.297 643 F CB 0.573 39.427 39.000 -0.243 0.000 1.059 643 F HN 0.041 nan 8.300 nan 0.000 0.624 644 F N 1.415 121.459 119.950 0.157 0.000 2.458 644 F HA 0.297 4.824 4.527 -0.001 0.000 0.330 644 F C 0.524 176.352 175.800 0.047 0.000 1.082 644 F CA -1.878 56.178 58.000 0.092 0.000 0.995 644 F CB 0.359 39.408 39.000 0.082 0.000 1.170 644 F HN -0.109 nan 8.300 nan 0.000 0.478 645 N N 0.666 119.484 118.700 0.197 0.000 2.146 645 N HA 0.177 4.917 4.740 -0.001 0.000 0.215 645 N C -0.365 175.204 175.510 0.098 0.000 1.313 645 N CA 0.451 53.568 53.050 0.112 0.000 0.877 645 N CB 0.173 38.718 38.487 0.097 0.000 1.076 645 N HN 0.733 nan 8.380 nan 0.000 0.437 650 L N 2.860 124.027 121.223 -0.093 0.000 2.601 650 L HA 0.140 4.480 4.340 -0.001 0.000 0.277 650 L C 1.891 178.693 176.870 -0.113 0.000 1.219 650 L CA 0.140 54.819 54.840 -0.270 0.000 0.915 650 L CB 0.318 42.230 42.059 -0.244 0.000 1.160 650 L HN 0.904 nan 8.230 nan 0.000 0.494 651 R N 2.255 122.694 120.500 -0.103 0.000 2.293 651 R HA -0.145 4.195 4.340 -0.001 0.000 0.219 651 R C 1.465 177.741 176.300 -0.040 0.000 1.091 651 R CA 1.378 57.450 56.100 -0.046 0.000 1.004 651 R CB -0.340 29.934 30.300 -0.044 0.000 0.865 651 R HN 0.893 nan 8.270 nan 0.000 0.469 652 N N 0.307 118.979 118.700 -0.047 0.000 2.129 652 N HA 0.225 4.965 4.740 -0.001 0.000 0.222 652 N C 0.246 175.736 175.510 -0.034 0.000 1.303 652 N CA -0.207 52.824 53.050 -0.033 0.000 0.897 652 N CB 0.675 39.149 38.487 -0.023 0.000 1.093 652 N HN -0.062 nan 8.380 nan 0.000 0.501 653 I N 0.591 121.132 120.570 -0.049 0.000 2.410 653 I HA 0.344 4.514 4.170 -0.001 0.000 0.286 653 I C 0.940 177.032 176.117 -0.042 0.000 1.009 653 I CA -0.504 60.768 61.300 -0.047 0.000 1.111 653 I CB 2.071 40.036 38.000 -0.059 0.000 1.262 653 I HN 0.178 nan 8.210 nan 0.000 0.443 654 S N 4.786 120.468 115.700 -0.030 0.000 2.444 654 S HA 0.093 4.562 4.470 -0.001 0.000 0.223 654 S C 0.975 175.560 174.600 -0.024 0.000 1.054 654 S CA 0.368 58.557 58.200 -0.018 0.000 0.947 654 S CB 0.233 63.428 63.200 -0.009 0.000 0.850 654 S HN 0.586 nan 8.310 nan 0.000 0.527 655 K N 1.964 122.344 120.400 -0.033 0.000 2.363 655 K HA 0.241 4.560 4.320 -0.001 0.000 0.289 655 K C -1.449 175.100 176.600 -0.084 0.000 1.063 655 K CA 0.113 56.372 56.287 -0.046 0.000 0.967 655 K CB -0.020 32.455 32.500 -0.042 0.000 0.987 655 K HN 0.352 nan 8.250 nan 0.000 0.473 656 L N 5.799 126.947 121.223 -0.126 0.000 2.406 656 L HA 0.376 4.715 4.340 -0.001 0.000 0.270 656 L C -0.616 175.991 176.870 -0.439 0.000 0.982 656 L CA -0.708 53.975 54.840 -0.262 0.000 0.843 656 L CB 1.743 43.636 42.059 -0.275 0.000 1.225 656 L HN 0.515 nan 8.230 nan 0.000 0.412 657 K N 3.164 123.338 120.400 -0.376 0.000 2.159 657 K HA 0.607 4.927 4.320 -0.001 0.000 0.266 657 K C -1.119 175.257 176.600 -0.374 0.000 0.975 657 K CA -0.594 55.512 56.287 -0.302 0.000 0.865 657 K CB 1.856 34.284 32.500 -0.121 0.000 1.087 657 K HN 0.147 nan 8.250 nan 0.000 0.446 658 F N 1.370 121.384 119.950 0.108 0.000 2.399 658 F HA 0.333 4.859 4.527 -0.001 0.000 0.334 658 F C -0.187 175.774 175.800 0.267 0.000 1.097 658 F CA -0.485 57.613 58.000 0.162 0.000 1.076 658 F CB 0.823 39.898 39.000 0.124 0.000 1.162 658 F HN 0.496 nan 8.300 nan 0.000 0.495 659 W N 6.269 127.685 121.300 0.193 0.000 2.527 659 W HA 0.449 5.108 4.660 -0.001 0.000 0.293 659 W C -3.004 173.580 176.519 0.108 0.000 1.036 659 W CA -3.266 54.153 57.345 0.124 0.000 1.233 659 W CB 0.744 30.251 29.460 0.078 0.000 1.116 659 W HN 0.237 nan 8.180 nan 0.000 0.335 660 P HA -0.091 nan 4.420 nan 0.000 0.267 660 P C 1.103 178.269 177.300 -0.224 0.000 1.201 660 P CA -0.025 63.056 63.100 -0.032 0.000 0.775 660 P CB 0.807 32.517 31.700 0.017 0.000 0.854 661 L N 3.110 124.219 121.223 -0.190 0.000 2.043 661 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 661 L C 2.022 178.770 176.870 -0.205 0.000 1.075 661 L CA 1.953 56.652 54.840 -0.236 0.000 0.752 661 L CB -1.163 40.774 42.059 -0.204 0.000 0.891 661 L HN 0.473 nan 8.230 nan 0.000 0.432 662 E N -0.842 119.270 120.200 -0.147 0.000 2.085 662 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 662 E C 1.608 178.156 176.600 -0.086 0.000 0.994 662 E CA 1.552 57.890 56.400 -0.103 0.000 0.801 662 E CB -0.020 29.644 29.700 -0.059 0.000 0.743 662 E HN 0.599 nan 8.360 nan 0.000 0.453 663 D N -0.175 120.152 120.400 -0.120 0.000 2.183 663 D HA -0.106 4.534 4.640 -0.001 0.000 0.203 663 D C 2.047 178.218 176.300 -0.216 0.000 0.969 663 D CA 0.542 54.505 54.000 -0.062 0.000 0.842 663 D CB -0.051 40.794 40.800 0.074 0.000 0.957 663 D HN 0.100 nan 8.370 nan 0.000 0.484 664 V N 1.270 120.817 119.914 -0.613 0.000 2.261 664 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 664 V C 2.677 178.761 176.094 -0.017 0.000 1.047 664 V CA 1.204 63.075 62.300 -0.714 0.000 1.015 664 V CB -0.519 30.913 31.823 -0.652 0.000 0.642 664 V HN 0.186 nan 8.190 nan 0.000 0.446 665 L N 0.394 121.653 121.223 0.060 0.000 2.012 665 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 665 L C 2.829 179.902 176.870 0.339 0.000 1.073 665 L CA 2.270 57.259 54.840 0.249 0.000 0.748 665 L CB -1.218 40.814 42.059 -0.045 0.000 0.891 665 L HN 0.620 nan 8.230 nan 0.000 0.431 666 T N -2.929 111.736 114.554 0.186 0.000 2.698 666 T HA -0.155 4.195 4.350 -0.001 0.000 0.260 666 T C 1.662 176.460 174.700 0.165 0.000 1.044 666 T CA 1.116 63.327 62.100 0.184 0.000 1.149 666 T CB -0.387 68.556 68.868 0.126 0.000 0.864 666 T HN 0.303 nan 8.240 nan 0.000 0.419 667 E N 1.124 121.429 120.200 0.175 0.000 2.047 667 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 667 E C 2.340 179.033 176.600 0.155 0.000 0.987 667 E CA 1.181 57.699 56.400 0.198 0.000 0.799 667 E CB -0.085 29.819 29.700 0.340 0.000 0.752 667 E HN 0.578 nan 8.360 nan 0.000 0.449 668 K N -0.131 120.354 120.400 0.142 0.000 2.067 668 K HA -0.053 4.267 4.320 -0.001 0.000 0.203 668 K C 1.247 177.654 176.600 -0.322 0.000 1.048 668 K CA 0.844 57.077 56.287 -0.090 0.000 0.954 668 K CB 0.120 32.507 32.500 -0.189 0.000 0.737 668 K HN 0.109 nan 8.250 nan 0.000 0.444 669 Y N 1.152 121.509 120.300 0.096 0.000 2.457 669 Y HA 0.201 4.750 4.550 -0.001 0.000 0.263 669 Y C -0.115 175.722 175.900 -0.105 0.000 1.164 669 Y CA -0.262 57.848 58.100 0.016 0.000 1.274 669 Y CB 0.732 39.253 38.460 0.101 0.000 1.097 669 Y HN -0.059 nan 8.280 nan 0.000 0.523 670 K N -0.743 119.698 120.400 0.068 0.000 3.129 670 K HA -0.224 4.095 4.320 -0.001 0.000 0.273 670 K C -0.694 175.887 176.600 -0.030 0.000 1.123 670 K CA 0.479 56.770 56.287 0.007 0.000 0.800 670 K CB -2.599 29.869 32.500 -0.052 0.000 1.238 670 K HN 0.334 nan 8.250 nan 0.000 0.492 671 F N 1.242 121.231 119.950 0.066 0.000 2.406 671 F HA 0.099 4.625 4.527 -0.000 0.000 0.327 671 F C 1.780 177.602 175.800 0.035 0.000 1.153 671 F CA 0.261 58.286 58.000 0.042 0.000 1.218 671 F CB 0.578 39.592 39.000 0.023 0.000 1.215 671 F HN 0.101 nan 8.300 nan 0.000 0.570 672 S N 1.564 117.411 115.700 0.244 0.000 2.593 672 S HA 0.127 4.596 4.470 -0.001 0.000 0.269 672 S C 1.149 175.828 174.600 0.133 0.000 1.334 672 S CA -0.738 57.548 58.200 0.145 0.000 1.015 672 S CB 1.127 64.396 63.200 0.114 0.000 0.912 672 S HN 0.806 nan 8.310 nan 0.000 0.541 673 K N 0.657 121.111 120.400 0.090 0.000 2.074 673 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 673 K C 1.211 177.842 176.600 0.053 0.000 1.048 673 K CA 2.011 58.338 56.287 0.067 0.000 0.926 673 K CB -0.370 32.162 32.500 0.053 0.000 0.713 673 K HN 0.707 nan 8.250 nan 0.000 0.444 674 D N 0.246 120.682 120.400 0.060 0.000 2.117 674 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 674 D C 1.896 178.229 176.300 0.054 0.000 0.982 674 D CA 1.141 55.174 54.000 0.054 0.000 0.828 674 D CB 0.040 40.875 40.800 0.059 0.000 0.967 674 D HN 0.295 nan 8.370 nan 0.000 0.464 675 E N 1.080 121.329 120.200 0.081 0.000 2.106 675 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 675 E C 1.846 178.388 176.600 -0.097 0.000 0.984 675 E CA 1.153 57.594 56.400 0.069 0.000 0.806 675 E CB -0.193 29.632 29.700 0.209 0.000 0.750 675 E HN 0.149 nan 8.360 nan 0.000 0.458 676 A N 0.818 123.597 122.820 -0.068 0.000 1.898 676 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 676 A C 2.042 179.534 177.584 -0.154 0.000 1.181 676 A CA 1.689 53.623 52.037 -0.172 0.000 0.620 676 A CB -0.378 18.601 19.000 -0.034 0.000 0.819 676 A HN 0.193 nan 8.150 nan 0.000 0.442 677 K N -0.601 119.759 120.400 -0.067 0.000 2.057 677 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 677 K C 2.122 178.700 176.600 -0.037 0.000 1.050 677 K CA 1.464 57.726 56.287 -0.042 0.000 0.935 677 K CB -0.115 32.385 32.500 -0.000 0.000 0.715 677 K HN 0.694 nan 8.250 nan 0.000 0.439 678 E N 1.175 121.356 120.200 -0.030 0.000 2.047 678 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 678 E C 1.978 178.480 176.600 -0.164 0.000 0.987 678 E CA 0.932 57.347 56.400 0.026 0.000 0.799 678 E CB 0.031 29.794 29.700 0.104 0.000 0.752 678 E HN 0.215 nan 8.360 nan 0.000 0.449 679 I N 0.441 120.742 120.570 -0.447 0.000 2.226 679 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 679 I C 2.663 178.530 176.117 -0.417 0.000 1.100 679 I CA 0.977 61.822 61.300 -0.759 0.000 1.374 679 I CB -0.283 37.172 38.000 -0.908 0.000 1.057 679 I HN 0.144 nan 8.210 nan 0.000 0.413 680 S N 0.488 116.023 115.700 -0.276 0.000 2.402 680 S HA -0.193 4.277 4.470 -0.001 0.000 0.229 680 S C 1.619 176.159 174.600 -0.101 0.000 1.021 680 S CA 1.549 59.639 58.200 -0.183 0.000 0.974 680 S CB -0.255 62.863 63.200 -0.137 0.000 0.800 680 S HN 0.368 nan 8.310 nan 0.000 0.484 681 D N 0.168 120.561 120.400 -0.011 0.000 2.219 681 D HA -0.019 4.621 4.640 -0.001 0.000 0.205 681 D C 1.377 177.808 176.300 0.219 0.000 0.970 681 D CA 0.633 54.729 54.000 0.161 0.000 0.851 681 D CB -0.315 40.682 40.800 0.328 0.000 0.943 681 D HN 0.507 nan 8.370 nan 0.000 0.488 682 F N 0.938 120.686 119.950 -0.336 0.000 2.149 682 F HA 0.056 4.583 4.527 -0.000 0.000 0.294 682 F C 1.925 177.541 175.800 -0.306 0.000 1.095 682 F CA 0.899 58.485 58.000 -0.691 0.000 1.276 682 F CB -0.290 38.167 39.000 -0.905 0.000 1.023 682 F HN -0.157 nan 8.300 nan 0.000 0.480 683 L N -0.859 120.116 121.223 -0.413 0.000 2.095 683 L HA -0.102 4.238 4.340 -0.001 0.000 0.204 683 L C 2.466 179.166 176.870 -0.284 0.000 1.080 683 L CA 1.034 55.606 54.840 -0.446 0.000 0.759 683 L CB -0.995 40.855 42.059 -0.349 0.000 0.914 683 L HN 0.014 nan 8.230 nan 0.000 0.439 684 S N 0.344 115.937 115.700 -0.179 0.000 2.387 684 S HA -0.117 4.353 4.470 -0.001 0.000 0.230 684 S C -0.506 174.063 174.600 -0.051 0.000 1.035 684 S CA 1.565 59.700 58.200 -0.108 0.000 1.014 684 S CB -1.075 62.084 63.200 -0.068 0.000 0.836 684 S HN 0.298 nan 8.310 nan 0.000 0.466 685 P HA 0.036 nan 4.420 nan 0.000 0.223 685 P C 1.211 178.542 177.300 0.051 0.000 1.151 685 P CA 0.930 64.064 63.100 0.058 0.000 0.787 685 P CB -0.064 31.730 31.700 0.157 0.000 0.788 686 M N -1.839 117.730 119.600 -0.051 0.000 2.419 686 M HA -0.001 4.479 4.480 -0.001 0.000 0.264 686 M C 1.174 177.464 176.300 -0.016 0.000 1.082 686 M CA 1.245 56.521 55.300 -0.039 0.000 1.119 686 M CB -0.307 32.177 32.600 -0.194 0.000 1.398 686 M HN -0.068 nan 8.290 nan 0.000 0.453 687 L N 0.150 121.318 121.223 -0.091 0.000 2.685 687 L HA 0.129 4.469 4.340 -0.001 0.000 0.233 687 L C 0.597 177.602 176.870 0.225 0.000 1.173 687 L CA -0.441 54.323 54.840 -0.128 0.000 0.961 687 L CB -0.279 41.578 42.059 -0.337 0.000 1.217 687 L HN 0.152 nan 8.230 nan 0.000 0.478 688 Q N 1.276 121.207 119.800 0.220 0.000 2.247 688 Q HA -0.014 4.325 4.340 -0.001 0.000 0.288 688 Q C 0.895 177.065 176.000 0.283 0.000 1.079 688 Q CA 0.581 56.510 55.803 0.210 0.000 0.932 688 Q CB 0.779 29.616 28.738 0.165 0.000 1.133 688 Q HN 0.360 nan 8.270 nan 0.000 0.377 689 L N 1.996 123.359 121.223 0.234 0.000 2.079 689 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 689 L C 0.923 177.850 176.870 0.094 0.000 1.081 689 L CA 0.894 55.830 54.840 0.160 0.000 0.752 689 L CB -0.250 41.878 42.059 0.116 0.000 0.896 689 L HN 0.662 nan 8.230 nan 0.000 0.433 690 D N 0.863 121.317 120.400 0.091 0.000 2.365 690 D HA 0.067 4.706 4.640 -0.001 0.000 0.237 690 D C -1.471 174.858 176.300 0.047 0.000 1.190 690 D CA -2.209 51.821 54.000 0.050 0.000 0.867 690 D CB 1.356 42.138 40.800 -0.030 0.000 1.050 690 D HN -0.024 nan 8.370 nan 0.000 0.491 691 P HA -0.157 nan 4.420 nan 0.000 0.219 691 P C 1.028 178.408 177.300 0.133 0.000 1.146 691 P CA 0.785 63.949 63.100 0.107 0.000 0.808 691 P CB 0.393 32.172 31.700 0.132 0.000 0.779 692 R N 0.231 120.637 120.500 -0.156 0.000 2.189 692 R HA -0.005 4.335 4.340 -0.001 0.000 0.223 692 R C 2.076 178.365 176.300 -0.018 0.000 1.092 692 R CA 0.984 56.890 56.100 -0.323 0.000 0.989 692 R CB -0.210 29.542 30.300 -0.913 0.000 0.876 692 R HN 0.319 nan 8.270 nan 0.000 0.457 693 K N 0.140 120.553 120.400 0.022 0.000 2.353 693 K HA 0.079 4.399 4.320 -0.001 0.000 0.195 693 K C 0.488 177.193 176.600 0.174 0.000 1.031 693 K CA -0.276 56.048 56.287 0.061 0.000 1.079 693 K CB 0.498 33.002 32.500 0.005 0.000 0.857 693 K HN -0.022 nan 8.250 nan 0.000 0.535 694 R N 2.038 122.725 120.500 0.311 0.000 2.538 694 R HA 0.066 4.405 4.340 -0.001 0.000 0.282 694 R C -0.367 176.196 176.300 0.438 0.000 1.009 694 R CA -0.086 56.245 56.100 0.385 0.000 1.063 694 R CB 0.383 30.941 30.300 0.430 0.000 0.945 694 R HN 0.068 nan 8.270 nan 0.000 0.414 695 A N 4.414 127.403 122.820 0.281 0.000 2.445 695 A HA 0.063 4.383 4.320 -0.001 0.000 0.242 695 A C -0.237 177.494 177.584 0.245 0.000 1.075 695 A CA -0.247 51.897 52.037 0.179 0.000 0.777 695 A CB 0.187 19.279 19.000 0.155 0.000 1.013 695 A HN 0.900 nan 8.150 nan 0.000 0.493 696 D N 0.943 121.340 120.400 -0.004 0.000 2.294 696 D HA 0.421 5.060 4.640 -0.001 0.000 0.250 696 D C 0.965 177.354 176.300 0.148 0.000 1.058 696 D CA 0.101 54.114 54.000 0.021 0.000 0.950 696 D CB 1.591 42.140 40.800 -0.417 0.000 1.158 696 D HN 0.406 nan 8.370 nan 0.000 0.453 697 A N 1.987 124.962 122.820 0.258 0.000 1.908 697 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 697 A C 2.098 179.753 177.584 0.118 0.000 1.181 697 A CA 2.192 54.337 52.037 0.180 0.000 0.627 697 A CB -1.420 17.687 19.000 0.178 0.000 0.818 697 A HN 0.757 nan 8.150 nan 0.000 0.445 698 G N -0.503 108.353 108.800 0.095 0.000 2.514 698 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.217 698 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.217 698 G C 1.603 176.529 174.900 0.043 0.000 1.198 698 G CA 1.418 46.554 45.100 0.061 0.000 0.780 698 G HN 0.783 nan 8.290 nan 0.000 0.565 699 G N 0.664 109.477 108.800 0.022 0.000 2.442 699 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.219 699 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.219 699 G C 1.830 176.748 174.900 0.030 0.000 1.141 699 G CA 0.791 45.895 45.100 0.006 0.000 0.763 699 G HN 0.433 nan 8.290 nan 0.000 0.554 700 L N 0.361 121.635 121.223 0.084 0.000 2.191 700 L HA -0.063 4.277 4.340 -0.001 0.000 0.212 700 L C 2.880 179.898 176.870 0.246 0.000 1.103 700 L CA 0.121 55.066 54.840 0.176 0.000 0.769 700 L CB -0.305 41.844 42.059 0.150 0.000 0.908 700 L HN 0.072 nan 8.230 nan 0.000 0.438 701 V N 0.156 120.160 119.914 0.149 0.000 2.469 701 V HA -0.253 3.867 4.120 -0.001 0.000 0.251 701 V C 1.767 177.906 176.094 0.075 0.000 1.064 701 V CA 1.591 63.959 62.300 0.112 0.000 1.066 701 V CB -0.597 31.263 31.823 0.062 0.000 0.667 701 V HN 0.565 nan 8.190 nan 0.000 0.461 702 N N -1.257 117.474 118.700 0.051 0.000 2.461 702 N HA -0.045 4.695 4.740 -0.001 0.000 0.188 702 N C 0.774 176.272 175.510 -0.020 0.000 1.134 702 N CA 0.152 53.200 53.050 -0.002 0.000 0.878 702 N CB -0.354 38.112 38.487 -0.036 0.000 0.972 702 N HN 0.563 nan 8.380 nan 0.000 0.456 703 H N 2.915 121.964 119.070 -0.035 0.000 2.897 703 H HA 0.023 4.579 4.556 -0.001 0.000 0.347 703 H C -1.239 174.061 175.328 -0.046 0.000 1.068 703 H CA -0.808 55.215 56.048 -0.042 0.000 1.426 703 H CB 1.445 31.295 29.762 0.147 0.000 1.410 703 H HN -0.021 nan 8.280 nan 0.000 0.597 704 P HA -0.178 nan 4.420 nan 0.000 0.219 704 P C 1.494 178.861 177.300 0.111 0.000 1.146 704 P CA 1.051 64.104 63.100 -0.078 0.000 0.808 704 P CB -0.173 31.442 31.700 -0.142 0.000 0.779 705 W N 0.769 122.162 121.300 0.155 0.000 2.465 705 W HA -0.016 4.643 4.660 -0.001 0.000 0.268 705 W C 1.634 178.008 176.519 -0.241 0.000 1.242 705 W CA 1.043 58.331 57.345 -0.095 0.000 1.248 705 W CB -0.548 28.729 29.460 -0.305 0.000 1.118 705 W HN -0.188 nan 8.180 nan 0.000 0.587 706 L N 0.808 121.912 121.223 -0.199 0.000 2.640 706 L HA 0.087 4.427 4.340 -0.001 0.000 0.230 706 L C 2.009 178.751 176.870 -0.212 0.000 1.123 706 L CA 0.110 54.762 54.840 -0.314 0.000 0.900 706 L CB -0.494 41.435 42.059 -0.218 0.000 1.146 706 L HN -0.236 nan 8.230 nan 0.000 0.484 707 K N 1.695 122.002 120.400 -0.156 0.000 2.211 707 K HA -0.173 4.147 4.320 -0.001 0.000 0.203 707 K C 1.099 177.615 176.600 -0.139 0.000 1.050 707 K CA 1.613 57.828 56.287 -0.119 0.000 0.945 707 K CB -0.054 32.394 32.500 -0.086 0.000 0.732 707 K HN 0.361 nan 8.250 nan 0.000 0.451 708 D N -1.165 119.120 120.400 -0.191 0.000 2.463 708 D HA 0.037 4.676 4.640 -0.001 0.000 0.224 708 D C -0.641 175.528 176.300 -0.218 0.000 1.174 708 D CA -0.273 53.618 54.000 -0.181 0.000 0.829 708 D CB -0.409 40.288 40.800 -0.172 0.000 0.993 708 D HN -0.149 nan 8.370 nan 0.000 0.497 709 T N 1.532 115.945 114.554 -0.236 0.000 2.867 709 T HA 0.085 4.435 4.350 -0.001 0.000 0.297 709 T C 0.783 175.383 174.700 -0.167 0.000 0.989 709 T CA -0.276 61.681 62.100 -0.237 0.000 1.159 709 T CB 0.400 69.137 68.868 -0.217 0.000 0.928 709 T HN 0.179 nan 8.240 nan 0.000 0.538 710 L N 3.042 124.166 121.223 -0.165 0.000 2.540 710 L HA 0.214 4.554 4.340 -0.001 0.000 0.276 710 L C 1.736 178.556 176.870 -0.083 0.000 1.212 710 L CA 0.363 55.131 54.840 -0.119 0.000 0.893 710 L CB -0.178 41.806 42.059 -0.124 0.000 1.138 710 L HN 1.042 nan 8.230 nan 0.000 0.491 711 G N 3.477 112.239 108.800 -0.062 0.000 2.196 711 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.268 711 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.268 711 G C 0.515 175.393 174.900 -0.037 0.000 0.975 711 G CA 0.802 45.879 45.100 -0.039 0.000 0.648 711 G HN 0.649 nan 8.290 nan 0.000 0.538 712 M N -0.989 118.577 119.600 -0.057 0.000 2.821 712 M HA 0.284 4.764 4.480 -0.001 0.000 0.432 712 M C 1.236 177.496 176.300 -0.066 0.000 1.291 712 M CA -0.041 55.227 55.300 -0.054 0.000 0.838 712 M CB 0.754 33.316 32.600 -0.063 0.000 1.505 712 M HN 0.063 nan 8.290 nan 0.000 0.523 713 E N 2.114 122.272 120.200 -0.070 0.000 2.048 713 E HA -0.188 4.162 4.350 -0.001 0.000 0.202 713 E C 1.121 177.686 176.600 -0.059 0.000 1.021 713 E CA 1.587 57.943 56.400 -0.074 0.000 0.825 713 E CB 0.068 29.726 29.700 -0.069 0.000 0.756 713 E HN 0.417 nan 8.360 nan 0.000 0.454 714 E N 0.306 120.480 120.200 -0.044 0.000 2.370 714 E HA 0.141 4.491 4.350 -0.001 0.000 0.194 714 E C 0.033 176.617 176.600 -0.027 0.000 1.057 714 E CA -0.011 56.368 56.400 -0.035 0.000 1.011 714 E CB -0.122 29.561 29.700 -0.029 0.000 1.132 714 E HN 0.322 nan 8.360 nan 0.000 0.450 715 I N 2.540 123.093 120.570 -0.029 0.000 2.428 715 I HA 0.253 4.422 4.170 -0.001 0.000 0.289 715 I C 0.692 176.799 176.117 -0.016 0.000 1.019 715 I CA -0.345 60.945 61.300 -0.017 0.000 1.351 715 I CB 0.677 38.669 38.000 -0.013 0.000 1.412 715 I HN 0.031 nan 8.210 nan 0.000 0.513 716 R N 3.855 124.351 120.500 -0.006 0.000 2.733 716 R HA 0.665 5.005 4.340 -0.001 0.000 0.272 716 R C -2.134 174.171 176.300 0.008 0.000 1.029 716 R CA -0.892 55.206 56.100 -0.003 0.000 0.888 716 R CB 1.546 31.840 30.300 -0.011 0.000 1.251 716 R HN 0.224 nan 8.270 nan 0.000 0.464 717 V N 2.349 122.270 119.914 0.012 0.000 2.311 717 V HA 0.261 4.381 4.120 -0.001 0.000 0.275 717 V C -1.831 174.269 176.094 0.009 0.000 1.022 717 V CA -1.775 60.536 62.300 0.019 0.000 0.830 717 V CB 1.363 33.203 31.823 0.030 0.000 1.012 717 V HN 0.732 nan 8.190 nan 0.000 0.452 718 P HA -0.099 nan 4.420 nan 0.000 0.217 718 P C 0.801 178.102 177.300 0.002 0.000 1.150 718 P CA 0.993 64.095 63.100 0.003 0.000 0.832 718 P CB 0.162 31.865 31.700 0.005 0.000 0.787 719 D N -1.716 118.688 120.400 0.006 0.000 2.336 719 D HA 0.028 4.668 4.640 -0.001 0.000 0.228 719 D C 0.225 176.521 176.300 -0.006 0.000 1.120 719 D CA 0.148 54.149 54.000 0.001 0.000 0.839 719 D CB -0.115 40.689 40.800 0.006 0.000 0.932 719 D HN -0.011 nan 8.370 nan 0.000 0.509 720 R N 0.978 121.474 120.500 -0.007 0.000 2.502 720 R HA 0.304 4.644 4.340 -0.001 0.000 0.300 720 R C -0.539 175.750 176.300 -0.019 0.000 0.984 720 R CA -0.536 55.554 56.100 -0.018 0.000 0.882 720 R CB 1.625 31.917 30.300 -0.013 0.000 1.180 720 R HN 0.227 nan 8.270 nan 0.000 0.444 721 E N 2.953 123.140 120.200 -0.022 0.000 2.316 721 E HA 0.075 4.425 4.350 -0.001 0.000 0.275 721 E C -0.398 176.189 176.600 -0.022 0.000 1.029 721 E CA -0.725 55.665 56.400 -0.016 0.000 0.871 721 E CB 0.848 30.547 29.700 -0.002 0.000 1.022 721 E HN 0.303 nan 8.360 nan 0.000 0.418 722 L N 6.136 127.325 121.223 -0.057 0.000 2.540 722 L HA -0.094 4.246 4.340 -0.001 0.000 0.276 722 L C -0.430 176.398 176.870 -0.070 0.000 1.212 722 L CA 0.989 55.729 54.840 -0.167 0.000 0.893 722 L CB -0.602 41.271 42.059 -0.310 0.000 1.138 722 L HN 0.892 nan 8.230 nan 0.000 0.491 723 Y N 1.036 121.378 120.300 0.070 0.000 4.936 723 Y HA -0.245 4.305 4.550 -0.001 0.000 0.260 723 Y C 1.281 177.193 175.900 0.020 0.000 0.928 723 Y CA 0.300 58.434 58.100 0.057 0.000 1.869 723 Y CB -1.848 36.641 38.460 0.048 0.000 1.344 723 Y HN 0.864 nan 8.280 nan 0.000 0.521 724 G N 1.144 110.012 108.800 0.113 0.000 2.442 724 G HA2 0.352 4.311 3.960 -0.001 0.000 0.249 724 G HA3 0.352 4.311 3.960 -0.001 0.000 0.249 724 G C 0.066 174.954 174.900 -0.020 0.000 1.263 724 G CA 0.430 45.550 45.100 0.033 0.000 0.846 724 G HN 0.232 nan 8.290 nan 0.000 0.555 725 S N 0.216 115.886 115.700 -0.050 0.000 2.585 725 S HA 0.400 4.870 4.470 -0.001 0.000 0.273 725 S C 1.562 175.950 174.600 -0.354 0.000 1.339 725 S CA 0.156 58.291 58.200 -0.109 0.000 1.028 725 S CB 0.968 64.136 63.200 -0.053 0.000 0.906 725 S HN 0.898 nan 8.310 nan 0.000 0.528 726 G N 1.245 109.563 108.800 -0.803 0.000 3.141 726 G HA2 0.031 3.990 3.960 -0.001 0.000 0.218 726 G HA3 0.031 3.990 3.960 -0.001 0.000 0.218 726 G C 1.337 175.513 174.900 -1.207 0.000 1.170 726 G CA 0.365 44.517 45.100 -1.580 0.000 0.769 726 G HN 0.919 nan 8.290 nan 0.000 0.546 727 S N 1.540 116.946 115.700 -0.489 0.000 2.462 727 S HA -0.183 4.286 4.470 -0.001 0.000 0.243 727 S C 1.675 176.321 174.600 0.077 0.000 1.003 727 S CA 1.580 59.835 58.200 0.092 0.000 0.970 727 S CB -0.188 63.108 63.200 0.160 0.000 0.762 727 S HN 0.520 nan 8.310 nan 0.000 0.510 728 D N 0.673 121.025 120.400 -0.080 0.000 2.339 728 D HA 0.111 4.751 4.640 -0.001 0.000 0.217 728 D C 0.494 176.759 176.300 -0.058 0.000 1.050 728 D CA -0.200 53.773 54.000 -0.044 0.000 0.856 728 D CB -0.300 40.463 40.800 -0.062 0.000 0.922 728 D HN 0.474 nan 8.370 nan 0.000 0.518 729 I N 1.681 122.202 120.570 -0.083 0.000 2.395 729 I HA 0.175 4.344 4.170 -0.001 0.000 0.289 729 I C -2.197 173.926 176.117 0.009 0.000 1.023 729 I CA -2.199 59.077 61.300 -0.040 0.000 1.350 729 I CB 1.076 39.071 38.000 -0.009 0.000 1.409 729 I HN -0.393 nan 8.210 nan 0.000 0.507 730 P HA -0.003 nan 4.420 nan 0.000 0.261 730 P C 0.644 177.912 177.300 -0.054 0.000 1.183 730 P CA 0.646 63.646 63.100 -0.166 0.000 0.761 730 P CB 0.386 31.797 31.700 -0.481 0.000 0.785 731 G N 2.851 111.663 108.800 0.021 0.000 2.198 731 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.260 731 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 731 G C 0.915 175.816 174.900 0.002 0.000 1.025 731 G CA 0.105 45.224 45.100 0.031 0.000 0.769 731 G HN 0.615 nan 8.290 nan 0.000 0.507 732 W N -0.030 121.159 121.300 -0.185 0.000 2.355 732 W HA -0.052 4.608 4.660 -0.001 0.000 0.309 732 W C 1.741 178.297 176.519 0.062 0.000 1.206 732 W CA 1.947 59.262 57.345 -0.050 0.000 1.284 732 W CB -0.110 29.392 29.460 0.071 0.000 1.145 732 W HN 0.712 nan 8.180 nan 0.000 0.502 733 F N 0.618 120.589 119.950 0.035 0.000 2.746 733 F HA 0.391 4.917 4.527 -0.001 0.000 0.320 733 F C -0.488 175.318 175.800 0.010 0.000 1.097 733 F CA -0.437 57.545 58.000 -0.031 0.000 1.195 733 F CB -0.646 38.393 39.000 0.065 0.000 1.056 733 F HN -0.144 nan 8.300 nan 0.000 0.562 734 E N -0.149 119.883 120.200 -0.281 0.000 2.388 734 E HA 0.176 4.526 4.350 -0.001 0.000 0.280 734 E C -1.473 174.927 176.600 -0.333 0.000 1.019 734 E CA -1.030 55.227 56.400 -0.239 0.000 0.806 734 E CB 1.307 30.906 29.700 -0.167 0.000 1.246 734 E HN 0.227 nan 8.360 nan 0.000 0.443 735 E N 1.607 121.493 120.200 -0.523 0.000 2.415 735 E HA 0.144 4.494 4.350 -0.001 0.000 0.263 735 E C -0.744 175.589 176.600 -0.447 0.000 0.995 735 E CA -0.418 55.479 56.400 -0.838 0.000 0.915 735 E CB 0.944 29.866 29.700 -1.298 0.000 0.951 735 E HN 0.342 nan 8.360 nan 0.000 0.449 736 V N 5.315 125.028 119.914 -0.334 0.000 2.498 736 V HA 0.208 4.327 4.120 -0.001 0.000 0.279 736 V C 0.557 176.507 176.094 -0.241 0.000 1.048 736 V CA -0.220 61.960 62.300 -0.200 0.000 0.967 736 V CB 1.185 32.999 31.823 -0.014 0.000 0.988 736 V HN 0.709 nan 8.190 nan 0.000 0.473 737 R N 0.000 120.396 120.500 -0.174 0.000 2.786 737 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 737 R CA 0.000 56.005 56.100 -0.157 0.000 0.921 737 R CB 0.000 30.226 30.300 -0.124 0.000 0.687 737 R HN 0.000 nan 8.270 nan 0.000 0.535