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 2v74_1_H DATA FIRST_RESID 148 DATA SEQUENCE VQYFQFYGYL SQQQNMMQDY VRTGTYQRAI LQNHTDFKDK IVLDVGCGSG DATA SEQUENCE ILSFFAAQAG ARKIYAVEAS TMAQHAEVLV KSNNLTDRIV VIPGKVEEVS DATA SEQUENCE LPEQVDIIIS EPMGYMLFNE RMLESYLHAK KYLKPSGNMF PTIGDVHLAP DATA SEQUENCE FTDEQLYMEQ FTKANFWYQP SFHGVDLSAL RGAAVDEYFR QPVVDTFDIR DATA SEQUENCE ILMAKSVKYT VNFLEAKEGD LHRIEIPFKF HMLHSGLVHG LAFWFDVAFI DATA SEQUENCE GSIMTVWLST APTEPLTHWY QVRCLFQSPL FAKAGDTLSG TCLLIANKRQ DATA SEQUENCE SYDISIVAQV DQTGSKSSNL LDLKNPFFRY 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 148 V HA 0.000 nan 4.120 nan 0.000 0.244 148 V C 0.000 176.178 176.094 0.140 0.000 1.182 148 V CA 0.000 62.379 62.300 0.131 0.000 1.235 148 V CB 0.000 31.884 31.823 0.102 0.000 1.184 149 Q N 2.932 122.880 119.800 0.247 0.000 2.284 149 Q HA -0.342 4.123 4.340 0.209 0.000 0.205 149 Q C 0.686 176.816 176.000 0.217 0.000 0.682 149 Q CA 3.102 59.031 55.803 0.210 0.000 1.401 149 Q CB -2.997 25.825 28.738 0.140 0.000 1.643 149 Q HN 2.369 nan 8.270 nan 0.000 0.717 150 Y N -2.262 118.009 120.300 -0.049 0.000 2.482 150 Y HA 0.585 5.260 4.550 0.209 0.000 0.270 150 Y C 1.501 177.434 175.900 0.055 0.000 1.152 150 Y CA -0.043 58.030 58.100 -0.045 0.000 1.292 150 Y CB -0.178 38.184 38.460 -0.162 0.000 1.070 150 Y HN 0.346 nan 8.280 nan 0.000 0.528 151 F N 1.245 121.242 119.950 0.078 0.000 2.451 151 F HA -0.137 4.516 4.527 0.210 0.000 0.299 151 F C 2.222 178.037 175.800 0.026 0.000 1.101 151 F CA 1.050 59.046 58.000 -0.007 0.000 1.436 151 F CB -0.134 38.919 39.000 0.089 0.000 1.074 151 F HN 0.153 nan 8.300 nan 0.000 0.553 152 Q N -0.274 119.645 119.800 0.199 0.000 2.135 152 Q HA -0.254 4.211 4.340 0.209 0.000 0.204 152 Q C 2.051 178.134 176.000 0.138 0.000 0.981 152 Q CA 1.933 57.806 55.803 0.117 0.000 0.856 152 Q CB -0.445 28.384 28.738 0.150 0.000 0.902 152 Q HN 0.512 nan 8.270 nan 0.000 0.425 153 F N -0.049 119.900 119.950 -0.002 0.000 2.069 153 F HA -0.272 4.381 4.527 0.210 0.000 0.298 153 F C 1.441 177.164 175.800 -0.128 0.000 1.113 153 F CA 1.529 59.482 58.000 -0.079 0.000 1.214 153 F CB -0.208 38.581 39.000 -0.352 0.000 0.978 153 F HN 0.034 nan 8.300 nan 0.000 0.474 154 Y N 0.224 120.561 120.300 0.062 0.000 2.578 154 Y HA 0.144 4.820 4.550 0.210 0.000 0.297 154 Y C 2.365 178.231 175.900 -0.056 0.000 1.176 154 Y CA 0.579 58.666 58.100 -0.021 0.000 1.315 154 Y CB -0.848 37.669 38.460 0.095 0.000 1.031 154 Y HN 0.161 nan 8.280 nan 0.000 0.524 155 G N -1.480 107.318 108.800 -0.004 0.000 2.572 155 G HA2 -0.146 3.940 3.960 0.209 0.000 0.216 155 G HA3 -0.146 3.940 3.960 0.209 0.000 0.216 155 G C -0.035 174.725 174.900 -0.234 0.000 1.133 155 G CA -0.090 44.922 45.100 -0.146 0.000 0.791 155 G HN 0.252 nan 8.290 nan 0.000 0.538 156 Y N 0.233 120.475 120.300 -0.097 0.000 2.335 156 Y HA 0.301 4.977 4.550 0.210 0.000 0.331 156 Y C 1.498 177.335 175.900 -0.106 0.000 1.094 156 Y CA -0.697 57.335 58.100 -0.114 0.000 1.253 156 Y CB 1.391 39.726 38.460 -0.208 0.000 1.203 156 Y HN -0.138 nan 8.280 nan 0.000 0.508 157 L N 1.443 122.715 121.223 0.081 0.000 2.083 157 L HA -0.237 4.228 4.340 0.209 0.000 0.209 157 L C 2.385 179.237 176.870 -0.031 0.000 1.083 157 L CA 1.542 56.389 54.840 0.011 0.000 0.752 157 L CB -0.607 41.428 42.059 -0.039 0.000 0.899 157 L HN 0.788 nan 8.230 nan 0.000 0.433 158 S N -0.743 114.940 115.700 -0.029 0.000 2.387 158 S HA -0.266 4.330 4.470 0.209 0.000 0.230 158 S C 1.957 176.461 174.600 -0.160 0.000 1.035 158 S CA 1.122 59.264 58.200 -0.096 0.000 1.014 158 S CB -0.395 62.733 63.200 -0.120 0.000 0.836 158 S HN 0.423 nan 8.310 nan 0.000 0.466 159 Q N 1.030 120.699 119.800 -0.219 0.000 2.016 159 Q HA 0.001 4.466 4.340 0.209 0.000 0.200 159 Q C 2.560 178.441 176.000 -0.199 0.000 0.978 159 Q CA 1.299 56.892 55.803 -0.350 0.000 0.833 159 Q CB -0.719 27.573 28.738 -0.743 0.000 0.895 159 Q HN 0.628 nan 8.270 nan 0.000 0.427 160 Q N 0.892 120.632 119.800 -0.099 0.000 2.112 160 Q HA -0.227 4.239 4.340 0.209 0.000 0.206 160 Q C 2.031 177.983 176.000 -0.079 0.000 0.987 160 Q CA 1.634 57.415 55.803 -0.036 0.000 0.858 160 Q CB -0.373 28.368 28.738 0.005 0.000 0.905 160 Q HN 0.551 nan 8.270 nan 0.000 0.420 161 Q N 0.734 120.481 119.800 -0.090 0.000 2.096 161 Q HA -0.185 4.280 4.340 0.209 0.000 0.204 161 Q C 1.943 177.869 176.000 -0.123 0.000 0.982 161 Q CA 1.510 57.258 55.803 -0.092 0.000 0.850 161 Q CB -0.151 28.536 28.738 -0.085 0.000 0.901 161 Q HN 0.457 nan 8.270 nan 0.000 0.422 162 N N -0.706 117.894 118.700 -0.165 0.000 2.061 162 N HA -0.203 4.662 4.740 0.209 0.000 0.193 162 N C 1.888 177.206 175.510 -0.319 0.000 1.030 162 N CA 1.587 54.508 53.050 -0.215 0.000 0.856 162 N CB -0.068 38.277 38.487 -0.237 0.000 1.023 162 N HN 0.345 nan 8.380 nan 0.000 0.424 163 M N 0.040 119.416 119.600 -0.373 0.000 2.132 163 M HA -0.116 4.489 4.480 0.209 0.000 0.263 163 M C 2.290 178.464 176.300 -0.210 0.000 1.065 163 M CA 1.320 56.339 55.300 -0.468 0.000 1.122 163 M CB -0.147 32.263 32.600 -0.316 0.000 1.365 163 M HN 0.206 nan 8.290 nan 0.000 0.411 164 M N -0.333 119.193 119.600 -0.124 0.000 2.108 164 M HA -0.255 4.350 4.480 0.209 0.000 0.261 164 M C 2.020 178.314 176.300 -0.011 0.000 1.066 164 M CA 1.830 57.101 55.300 -0.047 0.000 1.107 164 M CB -0.335 32.239 32.600 -0.043 0.000 1.356 164 M HN 0.262 nan 8.290 nan 0.000 0.406 165 Q N -0.217 119.560 119.800 -0.037 0.000 2.436 165 Q HA -0.111 4.355 4.340 0.209 0.000 0.209 165 Q C 0.151 176.169 176.000 0.031 0.000 0.965 165 Q CA 0.219 56.023 55.803 0.001 0.000 0.910 165 Q CB -0.151 28.569 28.738 -0.030 0.000 0.980 165 Q HN 0.298 nan 8.270 nan 0.000 0.491 166 D N -0.143 120.254 120.400 -0.005 0.000 2.385 166 D HA -0.113 4.653 4.640 0.209 0.000 0.260 166 D C 0.370 176.742 176.300 0.119 0.000 1.326 166 D CA 0.078 54.106 54.000 0.046 0.000 1.023 166 D CB 0.079 40.907 40.800 0.047 0.000 1.083 166 D HN 0.172 nan 8.370 nan 0.000 0.517 167 Y N 3.786 124.101 120.300 0.026 0.000 2.181 167 Y HA -0.230 4.446 4.550 0.209 0.000 0.288 167 Y C 1.885 177.826 175.900 0.067 0.000 1.146 167 Y CA 1.407 59.532 58.100 0.041 0.000 1.164 167 Y CB -0.056 38.416 38.460 0.019 0.000 0.982 167 Y HN 0.275 nan 8.280 nan 0.000 0.515 168 V N 1.226 121.205 119.914 0.107 0.000 2.324 168 V HA -0.349 3.897 4.120 0.209 0.000 0.250 168 V C 2.619 178.750 176.094 0.062 0.000 1.060 168 V CA 2.438 64.768 62.300 0.050 0.000 1.042 168 V CB -0.740 31.144 31.823 0.102 0.000 0.650 168 V HN 0.401 nan 8.190 nan 0.000 0.450 169 R N -0.173 120.424 120.500 0.162 0.000 2.055 169 R HA -0.133 4.333 4.340 0.209 0.000 0.228 169 R C 2.368 178.831 176.300 0.272 0.000 1.143 169 R CA 2.077 58.368 56.100 0.319 0.000 0.945 169 R CB -0.584 29.944 30.300 0.380 0.000 0.841 169 R HN 0.528 nan 8.270 nan 0.000 0.429 170 T N -0.205 114.432 114.554 0.138 0.000 2.821 170 T HA -0.048 4.427 4.350 0.209 0.000 0.267 170 T C 1.702 176.419 174.700 0.028 0.000 1.046 170 T CA 1.203 63.393 62.100 0.149 0.000 1.139 170 T CB -0.395 68.553 68.868 0.134 0.000 0.871 170 T HN 0.558 nan 8.240 nan 0.000 0.454 171 G N 1.474 110.137 108.800 -0.228 0.000 2.404 171 G HA2 -0.185 3.901 3.960 0.209 0.000 0.215 171 G HA3 -0.185 3.901 3.960 0.209 0.000 0.215 171 G C 1.724 176.449 174.900 -0.290 0.000 1.174 171 G CA 1.315 46.159 45.100 -0.428 0.000 0.780 171 G HN 0.449 nan 8.290 nan 0.000 0.537 172 T N 0.361 114.810 114.554 -0.174 0.000 2.684 172 T HA -0.174 4.302 4.350 0.209 0.000 0.267 172 T C 2.074 176.576 174.700 -0.331 0.000 1.036 172 T CA 1.384 63.380 62.100 -0.173 0.000 1.148 172 T CB -0.416 68.429 68.868 -0.039 0.000 0.863 172 T HN 0.289 nan 8.240 nan 0.000 0.436 173 Y N 1.494 121.612 120.300 -0.303 0.000 2.081 173 Y HA -0.224 4.452 4.550 0.209 0.000 0.280 173 Y C 2.946 178.560 175.900 -0.477 0.000 1.163 173 Y CA 1.760 59.634 58.100 -0.375 0.000 1.135 173 Y CB -0.367 38.095 38.460 0.003 0.000 0.970 173 Y HN 0.232 nan 8.280 nan 0.000 0.498 174 Q N 0.209 119.678 119.800 -0.551 0.000 2.050 174 Q HA -0.263 4.203 4.340 0.209 0.000 0.202 174 Q C 2.442 178.124 176.000 -0.530 0.000 0.980 174 Q CA 1.676 56.867 55.803 -1.020 0.000 0.840 174 Q CB -0.177 27.686 28.738 -1.458 0.000 0.898 174 Q HN 0.404 nan 8.270 nan 0.000 0.424 175 R N -0.311 119.952 120.500 -0.395 0.000 2.081 175 R HA -0.157 4.308 4.340 0.209 0.000 0.235 175 R C 2.204 178.367 176.300 -0.228 0.000 1.131 175 R CA 1.391 57.337 56.100 -0.256 0.000 0.960 175 R CB -0.333 29.846 30.300 -0.202 0.000 0.856 175 R HN 0.349 nan 8.270 nan 0.000 0.436 176 A N 0.973 123.583 122.820 -0.350 0.000 1.858 176 A HA -0.167 4.279 4.320 0.209 0.000 0.216 176 A C 2.164 179.721 177.584 -0.045 0.000 1.190 176 A CA 1.614 53.448 52.037 -0.338 0.000 0.617 176 A CB -0.622 17.799 19.000 -0.965 0.000 0.827 176 A HN 0.349 nan 8.150 nan 0.000 0.443 177 I N -0.195 120.304 120.570 -0.119 0.000 2.208 177 I HA -0.255 4.040 4.170 0.209 0.000 0.245 177 I C 2.192 178.144 176.117 -0.276 0.000 1.097 177 I CA 1.197 62.377 61.300 -0.200 0.000 1.363 177 I CB -0.295 37.473 38.000 -0.388 0.000 1.051 177 I HN 0.283 nan 8.210 nan 0.000 0.413 178 L N -0.344 120.766 121.223 -0.189 0.000 2.341 178 L HA -0.098 4.368 4.340 0.209 0.000 0.214 178 L C 2.237 179.149 176.870 0.071 0.000 1.115 178 L CA 0.876 55.666 54.840 -0.084 0.000 0.820 178 L CB -0.466 41.526 42.059 -0.112 0.000 0.944 178 L HN 0.332 nan 8.230 nan 0.000 0.452 179 Q N -0.175 119.661 119.800 0.060 0.000 2.389 179 Q HA 0.022 4.487 4.340 0.209 0.000 0.204 179 Q C 0.497 176.566 176.000 0.114 0.000 0.944 179 Q CA 0.414 56.284 55.803 0.112 0.000 0.908 179 Q CB 0.342 29.109 28.738 0.050 0.000 1.002 179 Q HN 0.412 nan 8.270 nan 0.000 0.493 180 N N 0.893 119.690 118.700 0.162 0.000 2.714 180 N HA 0.004 4.870 4.740 0.209 0.000 0.298 180 N C 0.537 176.152 175.510 0.175 0.000 1.298 180 N CA 0.035 53.173 53.050 0.148 0.000 1.007 180 N CB 0.287 38.993 38.487 0.364 0.000 1.318 180 N HN 0.429 nan 8.380 nan 0.000 0.516 181 H N -0.305 118.873 119.070 0.180 0.000 2.353 181 H HA -0.124 4.557 4.556 0.209 0.000 0.298 181 H C 1.473 176.904 175.328 0.173 0.000 1.103 181 H CA 1.830 57.983 56.048 0.175 0.000 1.293 181 H CB -0.872 28.940 29.762 0.084 0.000 1.372 181 H HN 0.190 nan 8.280 nan 0.000 0.501 182 T N -1.346 113.132 114.554 -0.125 0.000 2.996 182 T HA -0.129 4.347 4.350 0.209 0.000 0.271 182 T C 1.386 176.057 174.700 -0.048 0.000 1.126 182 T CA 1.282 63.359 62.100 -0.038 0.000 1.103 182 T CB -0.170 68.635 68.868 -0.106 0.000 0.870 182 T HN 0.329 nan 8.240 nan 0.000 0.528 183 D N -0.378 119.982 120.400 -0.066 0.000 2.333 183 D HA 0.147 4.913 4.640 0.209 0.000 0.208 183 D C 0.814 176.823 176.300 -0.484 0.000 0.984 183 D CA 0.676 54.488 54.000 -0.313 0.000 0.873 183 D CB 0.142 40.633 40.800 -0.515 0.000 0.935 183 D HN 0.511 nan 8.370 nan 0.000 0.521 184 F N 0.671 120.581 119.950 -0.068 0.000 2.699 184 F HA 0.151 4.804 4.527 0.209 0.000 0.295 184 F C 1.499 177.298 175.800 -0.002 0.000 1.052 184 F CA -0.208 57.768 58.000 -0.041 0.000 1.239 184 F CB -0.155 38.832 39.000 -0.022 0.000 1.018 184 F HN -0.358 nan 8.300 nan 0.000 0.627 185 K N 1.520 122.043 120.400 0.206 0.000 2.405 185 K HA -0.001 4.445 4.320 0.209 0.000 0.273 185 K C 0.295 176.943 176.600 0.080 0.000 1.116 185 K CA 0.978 57.347 56.287 0.136 0.000 1.155 185 K CB -1.748 30.834 32.500 0.136 0.000 0.858 185 K HN 0.439 nan 8.250 nan 0.000 0.477 186 D N 0.478 120.919 120.400 0.068 0.000 2.837 186 D HA -0.133 4.633 4.640 0.209 0.000 0.230 186 D C -0.241 176.075 176.300 0.028 0.000 1.152 186 D CA 1.364 55.388 54.000 0.041 0.000 0.736 186 D CB -0.452 40.366 40.800 0.031 0.000 1.084 186 D HN 0.748 nan 8.370 nan 0.000 0.429 187 K N -0.212 120.207 120.400 0.032 0.000 2.185 187 K HA 0.611 5.057 4.320 0.209 0.000 0.240 187 K C 0.688 177.299 176.600 0.019 0.000 0.983 187 K CA -0.901 55.389 56.287 0.005 0.000 0.873 187 K CB 1.349 33.819 32.500 -0.049 0.000 1.118 187 K HN -0.038 nan 8.250 nan 0.000 0.441 188 I N 1.099 121.682 120.570 0.021 0.000 2.396 188 I HA 0.185 4.480 4.170 0.209 0.000 0.292 188 I C -0.230 175.926 176.117 0.065 0.000 0.999 188 I CA -0.567 60.768 61.300 0.059 0.000 1.310 188 I CB 1.260 39.328 38.000 0.113 0.000 1.404 188 I HN 0.089 nan 8.210 nan 0.000 0.496 189 V N 6.323 126.295 119.914 0.096 0.000 2.876 189 V HA 0.483 4.729 4.120 0.209 0.000 0.312 189 V C -0.531 175.663 176.094 0.168 0.000 1.085 189 V CA -0.802 61.566 62.300 0.114 0.000 0.945 189 V CB 2.242 34.153 31.823 0.146 0.000 1.017 189 V HN 0.504 nan 8.190 nan 0.000 0.428 190 L N 2.362 123.683 121.223 0.162 0.000 2.333 190 L HA 0.609 5.075 4.340 0.209 0.000 0.280 190 L C -1.137 175.833 176.870 0.167 0.000 1.004 190 L CA -0.305 54.633 54.840 0.164 0.000 0.820 190 L CB 1.770 43.907 42.059 0.130 0.000 1.247 190 L HN 0.752 nan 8.230 nan 0.000 0.416 191 D N 4.269 124.747 120.400 0.130 0.000 2.443 191 D HA 0.127 4.893 4.640 0.209 0.000 0.221 191 D C -0.640 175.723 176.300 0.105 0.000 1.097 191 D CA -0.098 53.975 54.000 0.121 0.000 0.865 191 D CB 1.647 42.478 40.800 0.052 0.000 1.034 191 D HN 0.230 nan 8.370 nan 0.000 0.511 192 V N 3.727 123.732 119.914 0.153 0.000 2.427 192 V HA 0.546 4.792 4.120 0.209 0.000 0.268 192 V C 0.907 177.055 176.094 0.090 0.000 1.046 192 V CA 0.658 63.041 62.300 0.138 0.000 0.970 192 V CB 0.349 32.301 31.823 0.215 0.000 1.001 192 V HN 0.793 nan 8.190 nan 0.000 0.476 193 G N 4.934 113.757 108.800 0.039 0.000 2.326 193 G HA2 -0.262 3.823 3.960 0.209 0.000 0.286 193 G HA3 -0.262 3.823 3.960 0.209 0.000 0.286 193 G C 0.815 175.697 174.900 -0.029 0.000 1.096 193 G CA 0.524 45.619 45.100 -0.009 0.000 1.003 193 G HN 2.118 nan 8.290 nan 0.000 0.503 194 C N -1.106 118.175 119.300 -0.031 0.000 2.410 194 C HA 0.391 4.977 4.460 0.209 0.000 0.281 194 C C 2.839 177.796 174.990 -0.056 0.000 1.318 194 C CA 1.180 60.168 59.018 -0.049 0.000 1.776 194 C CB -1.220 26.475 27.740 -0.076 0.000 1.942 194 C HN 2.577 nan 8.230 nan 0.000 0.508 195 G N 1.334 110.106 108.800 -0.047 0.000 2.595 195 G HA2 -0.405 3.680 3.960 0.209 0.000 0.297 195 G HA3 -0.405 3.680 3.960 0.209 0.000 0.297 195 G C 1.325 176.227 174.900 0.004 0.000 1.181 195 G CA 2.026 47.114 45.100 -0.021 0.000 0.963 195 G HN 1.454 nan 8.290 nan 0.000 0.541 196 S N 0.208 115.916 115.700 0.014 0.000 2.368 196 S HA 0.311 4.907 4.470 0.209 0.000 0.225 196 S C 2.431 177.082 174.600 0.086 0.000 1.030 196 S CA 2.347 60.578 58.200 0.051 0.000 0.999 196 S CB -0.115 63.103 63.200 0.029 0.000 0.844 196 S HN 2.846 nan 8.310 nan 0.000 0.459 197 G N 0.234 109.041 108.800 0.012 0.000 2.318 197 G HA2 -0.187 3.898 3.960 0.209 0.000 0.172 197 G HA3 -0.187 3.898 3.960 0.209 0.000 0.172 197 G C 0.535 175.360 174.900 -0.123 0.000 1.002 197 G CA 0.106 45.135 45.100 -0.119 0.000 0.697 197 G HN 0.467 nan 8.290 nan 0.000 0.483 198 I N 0.856 121.406 120.570 -0.033 0.000 2.185 198 I HA -0.156 4.140 4.170 0.209 0.000 0.246 198 I C 2.319 178.072 176.117 -0.607 0.000 1.088 198 I CA 1.969 63.118 61.300 -0.252 0.000 1.347 198 I CB -0.059 37.748 38.000 -0.321 0.000 1.041 198 I HN 0.235 nan 8.210 nan 0.000 0.415 199 L N -0.431 120.609 121.223 -0.304 0.000 2.109 199 L HA -0.064 4.402 4.340 0.209 0.000 0.207 199 L C 2.619 179.476 176.870 -0.021 0.000 1.086 199 L CA 1.505 56.306 54.840 -0.065 0.000 0.760 199 L CB -1.477 40.635 42.059 0.088 0.000 0.910 199 L HN 0.181 nan 8.230 nan 0.000 0.437 200 S N -0.766 114.845 115.700 -0.148 0.000 2.382 200 S HA -0.127 4.469 4.470 0.209 0.000 0.228 200 S C 1.920 176.379 174.600 -0.235 0.000 1.027 200 S CA 1.141 59.216 58.200 -0.209 0.000 0.991 200 S CB -0.354 62.626 63.200 -0.367 0.000 0.823 200 S HN 0.335 nan 8.310 nan 0.000 0.469 201 F N 0.413 120.278 119.950 -0.142 0.000 2.171 201 F HA -0.073 4.580 4.527 0.209 0.000 0.300 201 F C 1.912 177.707 175.800 -0.008 0.000 1.090 201 F CA 0.684 58.611 58.000 -0.121 0.000 1.293 201 F CB -0.414 38.466 39.000 -0.200 0.000 1.013 201 F HN 0.174 nan 8.300 nan 0.000 0.486 202 F N 0.394 120.414 119.950 0.116 0.000 2.134 202 F HA -0.158 4.494 4.527 0.209 0.000 0.299 202 F C 2.530 178.276 175.800 -0.090 0.000 1.097 202 F CA 0.607 58.611 58.000 0.005 0.000 1.264 202 F CB -1.614 37.379 39.000 -0.012 0.000 1.001 202 F HN -0.074 nan 8.300 nan 0.000 0.479 203 A N 0.099 122.978 122.820 0.099 0.000 1.908 203 A HA -0.083 4.362 4.320 0.209 0.000 0.218 203 A C 2.492 180.083 177.584 0.013 0.000 1.181 203 A CA 2.018 54.044 52.037 -0.019 0.000 0.627 203 A CB -1.283 17.761 19.000 0.072 0.000 0.818 203 A HN 0.298 nan 8.150 nan 0.000 0.445 204 A N -0.751 122.094 122.820 0.041 0.000 1.902 204 A HA -0.227 4.219 4.320 0.209 0.000 0.217 204 A C 2.091 179.710 177.584 0.058 0.000 1.181 204 A CA 1.664 53.731 52.037 0.050 0.000 0.623 204 A CB -0.622 18.419 19.000 0.068 0.000 0.818 204 A HN 0.655 nan 8.150 nan 0.000 0.443 205 Q N -0.806 119.042 119.800 0.079 0.000 2.181 205 Q HA -0.115 4.351 4.340 0.209 0.000 0.205 205 Q C 2.103 178.112 176.000 0.015 0.000 0.980 205 Q CA 1.303 57.142 55.803 0.059 0.000 0.862 205 Q CB -0.343 28.452 28.738 0.096 0.000 0.905 205 Q HN 0.697 nan 8.270 nan 0.000 0.429 206 A N -0.241 122.566 122.820 -0.021 0.000 2.208 206 A HA 0.281 4.726 4.320 0.209 0.000 0.209 206 A C 1.398 179.028 177.584 0.077 0.000 1.161 206 A CA 0.796 52.824 52.037 -0.016 0.000 0.782 206 A CB -0.076 18.798 19.000 -0.210 0.000 0.816 206 A HN 0.445 nan 8.150 nan 0.000 0.477 207 G N -1.794 107.045 108.800 0.065 0.000 2.130 207 G HA2 0.158 4.243 3.960 0.209 0.000 0.216 207 G HA3 0.158 4.243 3.960 0.209 0.000 0.216 207 G C 0.334 175.286 174.900 0.087 0.000 0.999 207 G CA 0.116 45.258 45.100 0.071 0.000 0.686 207 G HN 1.542 nan 8.290 nan 0.000 0.515 208 A N 0.070 122.952 122.820 0.104 0.000 2.546 208 A HA 0.572 5.018 4.320 0.209 0.000 0.243 208 A C 1.477 179.084 177.584 0.038 0.000 1.063 208 A CA 1.251 53.349 52.037 0.101 0.000 0.757 208 A CB 0.197 19.273 19.000 0.125 0.000 0.991 208 A HN 0.651 nan 8.150 nan 0.000 0.503 209 R N 0.674 121.189 120.500 0.026 0.000 2.070 209 R HA -0.081 4.385 4.340 0.209 0.000 0.232 209 R C 0.217 176.493 176.300 -0.039 0.000 1.138 209 R CA 1.909 58.009 56.100 -0.000 0.000 0.936 209 R CB -0.044 30.259 30.300 0.005 0.000 0.839 209 R HN 0.646 nan 8.270 nan 0.000 0.429 210 K N -0.262 120.098 120.400 -0.067 0.000 2.498 210 K HA 0.437 4.883 4.320 0.209 0.000 0.254 210 K C -1.758 174.699 176.600 -0.238 0.000 0.933 210 K CA -0.480 55.698 56.287 -0.182 0.000 0.806 210 K CB 1.650 34.035 32.500 -0.192 0.000 1.301 210 K HN 0.060 nan 8.250 nan 0.000 0.432 211 I N 4.023 124.360 120.570 -0.388 0.000 2.534 211 I HA 0.334 4.629 4.170 0.209 0.000 0.288 211 I C -1.262 174.566 176.117 -0.481 0.000 1.077 211 I CA -0.777 60.341 61.300 -0.304 0.000 1.051 211 I CB 1.654 39.558 38.000 -0.160 0.000 1.234 211 I HN 0.542 nan 8.210 nan 0.000 0.425 212 Y N 4.573 124.841 120.300 -0.054 0.000 2.335 212 Y HA 0.647 5.322 4.550 0.209 0.000 0.339 212 Y C 0.440 176.295 175.900 -0.074 0.000 0.987 212 Y CA -0.794 57.260 58.100 -0.077 0.000 1.140 212 Y CB 1.739 40.138 38.460 -0.102 0.000 1.173 212 Y HN 0.582 nan 8.280 nan 0.000 0.486 213 A N 4.237 127.071 122.820 0.023 0.000 2.511 213 A HA 0.605 5.051 4.320 0.209 0.000 0.340 213 A C -0.919 176.654 177.584 -0.018 0.000 1.396 213 A CA -0.586 51.431 52.037 -0.032 0.000 0.887 213 A CB -0.302 18.627 19.000 -0.118 0.000 1.145 213 A HN 0.550 nan 8.150 nan 0.000 0.497 214 V N 2.072 121.986 119.914 -0.001 0.000 2.465 214 V HA 0.552 4.797 4.120 0.209 0.000 0.279 214 V C 0.016 176.087 176.094 -0.038 0.000 1.045 214 V CA -0.150 62.139 62.300 -0.019 0.000 0.938 214 V CB 1.244 33.062 31.823 -0.007 0.000 0.986 214 V HN 0.931 nan 8.190 nan 0.000 0.467 215 E N 3.568 123.725 120.200 -0.071 0.000 2.321 215 E HA 0.680 5.155 4.350 0.209 0.000 0.278 215 E C 0.040 176.536 176.600 -0.174 0.000 0.902 215 E CA -0.036 56.302 56.400 -0.103 0.000 0.758 215 E CB 1.943 31.592 29.700 -0.085 0.000 1.213 215 E HN 0.538 nan 8.360 nan 0.000 0.426 216 A N 2.890 125.534 122.820 -0.293 0.000 2.095 216 A HA 0.211 4.657 4.320 0.209 0.000 0.212 216 A C 0.914 178.186 177.584 -0.519 0.000 1.162 216 A CA 0.898 52.613 52.037 -0.536 0.000 0.753 216 A CB -0.234 18.126 19.000 -1.066 0.000 0.840 216 A HN 0.611 nan 8.150 nan 0.000 0.468 217 S N -1.071 114.437 115.700 -0.320 0.000 2.738 217 S HA 0.314 4.909 4.470 0.209 0.000 0.284 217 S C 1.038 175.565 174.600 -0.122 0.000 1.146 217 S CA 0.403 58.518 58.200 -0.142 0.000 0.997 217 S CB 0.592 63.816 63.200 0.039 0.000 1.081 217 S HN 0.555 nan 8.310 nan 0.000 0.553 218 T N -1.530 112.958 114.554 -0.109 0.000 3.139 218 T HA -0.060 4.415 4.350 0.209 0.000 0.267 218 T C 1.304 175.869 174.700 -0.225 0.000 1.164 218 T CA 0.827 62.829 62.100 -0.163 0.000 1.075 218 T CB -0.613 68.153 68.868 -0.170 0.000 0.904 218 T HN 0.477 nan 8.240 nan 0.000 0.540 219 M N 1.846 121.362 119.600 -0.139 0.000 2.374 219 M HA 0.329 4.934 4.480 0.209 0.000 0.264 219 M C 2.340 178.582 176.300 -0.097 0.000 1.067 219 M CA 0.579 55.823 55.300 -0.093 0.000 1.103 219 M CB -1.043 31.558 32.600 0.001 0.000 1.402 219 M HN 0.383 nan 8.290 nan 0.000 0.444 220 A N 0.349 123.102 122.820 -0.111 0.000 1.917 220 A HA -0.295 4.151 4.320 0.209 0.000 0.219 220 A C 2.075 179.608 177.584 -0.084 0.000 1.182 220 A CA 2.213 54.197 52.037 -0.089 0.000 0.633 220 A CB -1.045 17.898 19.000 -0.095 0.000 0.819 220 A HN 0.791 nan 8.150 nan 0.000 0.448 221 Q N -1.087 118.625 119.800 -0.147 0.000 2.119 221 Q HA -0.219 4.246 4.340 0.209 0.000 0.201 221 Q C 1.701 177.673 176.000 -0.047 0.000 0.972 221 Q CA 1.813 57.539 55.803 -0.128 0.000 0.847 221 Q CB -0.697 27.932 28.738 -0.183 0.000 0.903 221 Q HN 0.857 nan 8.270 nan 0.000 0.433 222 H N 0.286 119.344 119.070 -0.019 0.000 2.462 222 H HA 0.116 4.797 4.556 0.209 0.000 0.292 222 H C 2.184 177.521 175.328 0.015 0.000 1.049 222 H CA 0.497 56.540 56.048 -0.008 0.000 1.334 222 H CB 0.198 29.951 29.762 -0.016 0.000 1.404 222 H HN 0.495 nan 8.280 nan 0.000 0.544 223 A N 1.035 123.922 122.820 0.112 0.000 1.930 223 A HA -0.190 4.255 4.320 0.209 0.000 0.217 223 A C 2.161 179.786 177.584 0.069 0.000 1.175 223 A CA 1.607 53.693 52.037 0.081 0.000 0.627 223 A CB -0.173 18.830 19.000 0.005 0.000 0.815 223 A HN 0.311 nan 8.150 nan 0.000 0.443 224 E N 0.351 120.573 120.200 0.037 0.000 2.031 224 E HA -0.138 4.338 4.350 0.209 0.000 0.193 224 E C 1.853 178.489 176.600 0.061 0.000 0.994 224 E CA 1.815 58.232 56.400 0.028 0.000 0.800 224 E CB -0.627 29.076 29.700 0.005 0.000 0.752 224 E HN 0.235 nan 8.360 nan 0.000 0.447 225 V N 1.025 120.984 119.914 0.074 0.000 2.324 225 V HA -0.293 3.952 4.120 0.209 0.000 0.250 225 V C 2.565 178.706 176.094 0.078 0.000 1.060 225 V CA 2.012 64.354 62.300 0.070 0.000 1.042 225 V CB -0.608 31.262 31.823 0.079 0.000 0.650 225 V HN 0.317 nan 8.190 nan 0.000 0.450 226 L N -0.765 120.532 121.223 0.123 0.000 2.156 226 L HA -0.096 4.370 4.340 0.209 0.000 0.208 226 L C 2.432 179.476 176.870 0.290 0.000 1.095 226 L CA 0.767 55.694 54.840 0.145 0.000 0.770 226 L CB -0.495 41.678 42.059 0.190 0.000 0.914 226 L HN 0.218 nan 8.230 nan 0.000 0.439 227 V N 0.034 120.141 119.914 0.322 0.000 2.307 227 V HA -0.264 3.982 4.120 0.209 0.000 0.245 227 V C 2.499 178.678 176.094 0.141 0.000 1.045 227 V CA 1.653 64.108 62.300 0.257 0.000 1.024 227 V CB -0.403 31.455 31.823 0.058 0.000 0.651 227 V HN 0.408 nan 8.190 nan 0.000 0.449 228 K N 0.777 121.226 120.400 0.082 0.000 2.009 228 K HA -0.178 4.268 4.320 0.209 0.000 0.210 228 K C 2.288 178.910 176.600 0.037 0.000 1.049 228 K CA 1.934 58.248 56.287 0.045 0.000 0.929 228 K CB -0.503 32.015 32.500 0.030 0.000 0.714 228 K HN 0.592 nan 8.250 nan 0.000 0.440 229 S N 0.723 116.440 115.700 0.029 0.000 2.547 229 S HA -0.036 4.560 4.470 0.209 0.000 0.235 229 S C 1.096 175.685 174.600 -0.017 0.000 0.980 229 S CA 0.707 58.906 58.200 -0.002 0.000 0.941 229 S CB -0.177 63.011 63.200 -0.020 0.000 0.763 229 S HN 0.222 nan 8.310 nan 0.000 0.532 230 N N 1.831 120.536 118.700 0.008 0.000 2.214 230 N HA 0.129 4.995 4.740 0.209 0.000 0.214 230 N C -0.771 174.764 175.510 0.041 0.000 1.132 230 N CA -0.031 53.017 53.050 -0.004 0.000 0.856 230 N CB 0.111 38.567 38.487 -0.052 0.000 1.020 230 N HN 0.325 nan 8.380 nan 0.000 0.509 231 N N 0.901 119.623 118.700 0.038 0.000 2.727 231 N HA -0.188 4.677 4.740 0.209 0.000 0.249 231 N C 0.106 175.641 175.510 0.042 0.000 1.048 231 N CA 0.520 53.588 53.050 0.031 0.000 0.714 231 N CB -1.389 37.107 38.487 0.016 0.000 0.959 231 N HN 0.427 nan 8.380 nan 0.000 0.544 232 L N -0.765 120.497 121.223 0.065 0.000 2.959 232 L HA 0.103 4.569 4.340 0.209 0.000 0.259 232 L C 2.007 178.880 176.870 0.005 0.000 1.185 232 L CA 0.111 54.982 54.840 0.051 0.000 0.998 232 L CB 0.487 42.612 42.059 0.110 0.000 1.337 232 L HN 0.147 nan 8.230 nan 0.000 0.555 233 T N -0.124 114.434 114.554 0.006 0.000 2.881 233 T HA -0.220 4.256 4.350 0.209 0.000 0.270 233 T C 1.709 176.389 174.700 -0.033 0.000 1.068 233 T CA 2.153 64.243 62.100 -0.016 0.000 1.131 233 T CB -0.100 68.766 68.868 -0.004 0.000 0.871 233 T HN 0.616 nan 8.240 nan 0.000 0.479 234 D N 0.444 120.830 120.400 -0.025 0.000 2.178 234 D HA -0.065 4.701 4.640 0.209 0.000 0.201 234 D C 2.276 178.541 176.300 -0.058 0.000 0.980 234 D CA 1.180 55.161 54.000 -0.032 0.000 0.842 234 D CB -0.327 40.463 40.800 -0.018 0.000 0.948 234 D HN 0.577 nan 8.370 nan 0.000 0.472 235 R N -1.364 119.096 120.500 -0.067 0.000 2.191 235 R HA 0.354 4.820 4.340 0.209 0.000 0.196 235 R C 0.443 176.642 176.300 -0.169 0.000 0.991 235 R CA -0.081 55.960 56.100 -0.099 0.000 1.075 235 R CB 0.805 31.070 30.300 -0.058 0.000 1.040 235 R HN 0.338 nan 8.270 nan 0.000 0.526 236 I N 1.661 122.135 120.570 -0.159 0.000 2.359 236 I HA 0.247 4.542 4.170 0.209 0.000 0.294 236 I C -0.605 175.401 176.117 -0.186 0.000 0.987 236 I CA -0.852 60.319 61.300 -0.216 0.000 1.225 236 I CB 2.050 39.900 38.000 -0.251 0.000 1.366 236 I HN -0.235 nan 8.210 nan 0.000 0.466 237 V N 6.936 126.721 119.914 -0.215 0.000 2.448 237 V HA 0.308 4.554 4.120 0.209 0.000 0.295 237 V C -0.085 175.976 176.094 -0.055 0.000 1.025 237 V CA -0.705 61.532 62.300 -0.106 0.000 0.859 237 V CB 2.075 33.868 31.823 -0.051 0.000 0.988 237 V HN 0.408 nan 8.190 nan 0.000 0.431 238 V N 6.681 126.569 119.914 -0.043 0.000 2.277 238 V HA 0.406 4.652 4.120 0.209 0.000 0.269 238 V C 0.040 176.119 176.094 -0.024 0.000 1.036 238 V CA -0.218 62.056 62.300 -0.043 0.000 0.821 238 V CB 0.780 32.569 31.823 -0.058 0.000 1.052 238 V HN 0.668 nan 8.190 nan 0.000 0.462 239 I N 7.924 128.488 120.570 -0.010 0.000 2.352 239 I HA 0.308 4.603 4.170 0.209 0.000 0.290 239 I C -2.191 173.899 176.117 -0.044 0.000 1.036 239 I CA -1.695 59.593 61.300 -0.020 0.000 1.336 239 I CB 1.437 39.426 38.000 -0.018 0.000 1.407 239 I HN 0.391 nan 8.210 nan 0.000 0.497 240 P HA 0.481 nan 4.420 nan 0.000 0.285 240 P C 0.005 177.255 177.300 -0.082 0.000 1.259 240 P CA 0.041 63.096 63.100 -0.076 0.000 0.794 240 P CB 1.483 33.139 31.700 -0.073 0.000 0.940 241 G N 1.845 110.575 108.800 -0.117 0.000 2.343 241 G HA2 -0.001 4.085 3.960 0.209 0.000 0.465 241 G HA3 -0.001 4.085 3.960 0.209 0.000 0.465 241 G C -1.600 173.220 174.900 -0.132 0.000 1.282 241 G CA -0.991 44.035 45.100 -0.125 0.000 0.996 241 G HN 0.492 nan 8.290 nan 0.000 0.521 242 K N 0.698 121.032 120.400 -0.110 0.000 2.205 242 K HA 0.461 4.906 4.320 0.209 0.000 0.279 242 K C 1.913 178.513 176.600 0.001 0.000 1.027 242 K CA -0.152 56.093 56.287 -0.069 0.000 0.932 242 K CB 2.204 34.679 32.500 -0.041 0.000 1.032 242 K HN 0.883 nan 8.250 nan 0.000 0.466 243 V N 0.488 120.427 119.914 0.043 0.000 2.278 243 V HA -0.345 3.900 4.120 0.209 0.000 0.251 243 V C 2.076 178.286 176.094 0.192 0.000 1.062 243 V CA 2.009 64.390 62.300 0.135 0.000 1.038 243 V CB -0.964 30.977 31.823 0.197 0.000 0.646 243 V HN 0.934 nan 8.190 nan 0.000 0.447 244 E N 0.550 120.777 120.200 0.045 0.000 2.409 244 E HA -0.210 4.265 4.350 0.209 0.000 0.198 244 E C 1.766 178.400 176.600 0.056 0.000 1.024 244 E CA 1.611 57.984 56.400 -0.044 0.000 0.861 244 E CB -0.202 29.169 29.700 -0.549 0.000 0.788 244 E HN 0.825 nan 8.360 nan 0.000 0.521 245 E N 0.802 121.032 120.200 0.049 0.000 2.372 245 E HA 0.054 4.530 4.350 0.209 0.000 0.201 245 E C 1.173 177.806 176.600 0.055 0.000 0.938 245 E CA 0.341 56.767 56.400 0.043 0.000 0.944 245 E CB 0.940 30.648 29.700 0.014 0.000 0.937 245 E HN 0.187 nan 8.360 nan 0.000 0.495 246 V N 0.085 120.034 119.914 0.059 0.000 3.441 246 V HA 0.383 4.629 4.120 0.209 0.000 0.300 246 V C 0.044 176.181 176.094 0.071 0.000 1.062 246 V CA -0.718 61.602 62.300 0.033 0.000 1.064 246 V CB 1.517 33.331 31.823 -0.014 0.000 1.197 246 V HN 0.091 nan 8.190 nan 0.000 0.451 247 S N 1.000 116.700 115.700 0.000 0.000 2.605 247 S HA 0.701 5.297 4.470 0.209 0.000 0.308 247 S C -1.017 173.464 174.600 -0.197 0.000 1.113 247 S CA -0.643 57.552 58.200 -0.009 0.000 1.049 247 S CB 1.086 64.297 63.200 0.019 0.000 1.001 247 S HN 0.736 nan 8.310 nan 0.000 0.480 248 L N 4.192 125.158 121.223 -0.427 0.000 2.281 248 L HA 0.435 4.901 4.340 0.209 0.000 0.285 248 L C -1.557 175.077 176.870 -0.394 0.000 1.074 248 L CA -1.786 52.664 54.840 -0.650 0.000 0.817 248 L CB 0.643 42.025 42.059 -1.129 0.000 1.168 248 L HN 0.526 nan 8.230 nan 0.000 0.434 249 P HA -0.080 nan 4.420 nan 0.000 0.231 249 P C -0.354 176.855 177.300 -0.152 0.000 1.158 249 P CA 0.750 63.738 63.100 -0.186 0.000 0.763 249 P CB 0.269 31.907 31.700 -0.104 0.000 0.805 250 E N -1.500 118.550 120.200 -0.250 0.000 2.388 250 E HA 0.152 4.628 4.350 0.209 0.000 0.280 250 E C -1.021 175.510 176.600 -0.116 0.000 1.019 250 E CA -0.719 55.609 56.400 -0.120 0.000 0.806 250 E CB 1.008 30.692 29.700 -0.026 0.000 1.246 250 E HN -0.261 nan 8.360 nan 0.000 0.443 251 Q N 0.651 120.446 119.800 -0.009 0.000 2.312 251 Q HA 0.394 4.860 4.340 0.209 0.000 0.236 251 Q C -0.121 175.903 176.000 0.040 0.000 0.965 251 Q CA -0.427 55.396 55.803 0.034 0.000 0.894 251 Q CB 1.634 30.397 28.738 0.042 0.000 1.225 251 Q HN 0.428 nan 8.270 nan 0.000 0.478 252 V N -1.880 118.066 119.914 0.054 0.000 2.715 252 V HA 0.352 4.598 4.120 0.209 0.000 0.310 252 V C 0.364 176.471 176.094 0.021 0.000 1.054 252 V CA -0.649 61.686 62.300 0.058 0.000 0.928 252 V CB 1.905 33.777 31.823 0.082 0.000 1.007 252 V HN 0.632 nan 8.190 nan 0.000 0.437 253 D N 1.881 122.279 120.400 -0.003 0.000 2.149 253 D HA 0.162 4.928 4.640 0.209 0.000 0.201 253 D C 0.360 176.606 176.300 -0.089 0.000 0.972 253 D CA 2.091 56.059 54.000 -0.052 0.000 0.835 253 D CB 0.781 41.532 40.800 -0.082 0.000 0.966 253 D HN 0.637 nan 8.370 nan 0.000 0.476 254 I N 0.127 120.646 120.570 -0.085 0.000 2.743 254 I HA 0.222 4.517 4.170 0.209 0.000 0.292 254 I C -1.731 174.387 176.117 0.002 0.000 1.343 254 I CA -0.616 60.614 61.300 -0.117 0.000 1.038 254 I CB 2.144 39.924 38.000 -0.367 0.000 1.311 254 I HN -0.315 nan 8.210 nan 0.000 0.426 255 I N 7.601 128.216 120.570 0.075 0.000 2.377 255 I HA 0.465 4.761 4.170 0.209 0.000 0.293 255 I C -0.314 176.010 176.117 0.345 0.000 0.987 255 I CA -0.710 60.701 61.300 0.185 0.000 1.185 255 I CB 1.678 39.762 38.000 0.139 0.000 1.341 255 I HN 0.398 nan 8.210 nan 0.000 0.455 256 I N 2.423 123.226 120.570 0.389 0.000 2.603 256 I HA 0.859 5.155 4.170 0.209 0.000 0.300 256 I C -0.282 176.091 176.117 0.427 0.000 1.017 256 I CA -0.275 61.328 61.300 0.505 0.000 1.098 256 I CB 2.085 40.393 38.000 0.512 0.000 1.279 256 I HN 0.535 nan 8.210 nan 0.000 0.437 257 S N 2.441 118.383 115.700 0.403 0.000 2.580 257 S HA 0.257 4.853 4.470 0.209 0.000 0.281 257 S C -1.583 173.112 174.600 0.159 0.000 1.129 257 S CA -0.595 57.712 58.200 0.179 0.000 0.862 257 S CB 1.609 64.833 63.200 0.040 0.000 1.090 257 S HN 0.816 nan 8.310 nan 0.000 0.451 258 E N 3.592 123.809 120.200 0.027 0.000 2.267 258 E HA 0.390 4.866 4.350 0.209 0.000 0.241 258 E C -2.238 174.381 176.600 0.031 0.000 0.950 258 E CA -1.847 54.578 56.400 0.041 0.000 0.776 258 E CB 1.203 30.792 29.700 -0.185 0.000 1.207 258 E HN 0.452 nan 8.360 nan 0.000 0.436 259 P HA 0.248 nan 4.420 nan 0.000 0.272 259 P C -0.108 177.176 177.300 -0.027 0.000 1.408 259 P CA -0.282 62.784 63.100 -0.058 0.000 0.996 259 P CB 0.073 31.660 31.700 -0.190 0.000 1.481 260 M N 0.438 120.031 119.600 -0.012 0.000 2.217 260 M HA 0.480 5.086 4.480 0.209 0.000 0.354 260 M C 1.064 177.416 176.300 0.086 0.000 1.225 260 M CA 0.308 55.467 55.300 -0.236 0.000 1.137 260 M CB 0.815 33.025 32.600 -0.651 0.000 1.576 260 M HN -0.066 nan 8.290 nan 0.000 0.461 261 G N 1.188 109.939 108.800 -0.081 0.000 3.016 261 G HA2 0.557 4.643 3.960 0.209 0.000 0.270 261 G HA3 0.557 4.643 3.960 0.209 0.000 0.270 261 G C -1.258 173.674 174.900 0.054 0.000 1.352 261 G CA -0.850 44.352 45.100 0.169 0.000 1.060 261 G HN 0.636 nan 8.290 nan 0.000 0.538 262 Y N 0.061 120.611 120.300 0.417 0.000 2.903 262 Y HA -0.009 4.668 4.550 0.211 0.000 0.338 262 Y C 1.662 177.659 175.900 0.161 0.000 1.265 262 Y CA 0.692 59.020 58.100 0.380 0.000 1.532 262 Y CB 0.108 38.767 38.460 0.332 0.000 1.293 262 Y HN 0.438 nan 8.280 nan 0.000 0.609 263 M N 2.818 122.671 119.600 0.422 0.000 2.503 263 M HA -0.388 4.218 4.480 0.209 0.000 0.199 263 M C 0.861 177.070 176.300 -0.151 0.000 0.466 263 M CA 0.820 56.263 55.300 0.238 0.000 0.510 263 M CB -1.292 31.377 32.600 0.115 0.000 1.858 263 M HN 0.866 nan 8.290 nan 0.000 0.799 264 L N -2.370 118.408 121.223 -0.742 0.000 3.153 264 L HA -0.365 4.100 4.340 0.209 0.000 0.369 264 L C 0.941 177.329 176.870 -0.803 0.000 3.110 264 L CA 3.002 57.027 54.840 -1.359 0.000 2.423 264 L CB -1.423 39.897 42.059 -1.231 0.000 2.474 264 L HN 0.435 nan 8.230 nan 0.000 0.797 265 F N 0.083 119.913 119.950 -0.199 0.000 2.743 265 F HA 0.247 4.899 4.527 0.209 0.000 0.297 265 F C 1.365 177.252 175.800 0.145 0.000 1.131 265 F CA 0.266 58.234 58.000 -0.055 0.000 1.426 265 F CB -0.341 38.506 39.000 -0.254 0.000 1.116 265 F HN 0.322 nan 8.300 nan 0.000 0.583 266 N N 1.476 120.336 118.700 0.267 0.000 2.407 266 N HA 0.243 5.109 4.740 0.209 0.000 0.250 266 N C 0.940 176.578 175.510 0.214 0.000 1.236 266 N CA 1.592 54.826 53.050 0.307 0.000 0.879 266 N CB 0.572 39.242 38.487 0.305 0.000 1.088 266 N HN 0.403 nan 8.380 nan 0.000 0.450 267 E N 1.445 121.731 120.200 0.144 0.000 4.202 267 E HA -0.289 4.187 4.350 0.209 0.000 0.388 267 E C 0.627 177.234 176.600 0.011 0.000 0.580 267 E CA 1.217 57.646 56.400 0.048 0.000 1.386 267 E CB -2.444 27.365 29.700 0.182 0.000 1.836 267 E HN 0.902 nan 8.360 nan 0.000 0.378 268 R N -2.047 118.515 120.500 0.104 0.000 3.641 268 R HA -0.212 4.254 4.340 0.209 0.000 0.286 268 R C 1.551 177.906 176.300 0.091 0.000 1.153 268 R CA 1.338 57.492 56.100 0.091 0.000 0.775 268 R CB -2.249 28.006 30.300 -0.074 0.000 1.215 268 R HN 0.772 nan 8.270 nan 0.000 0.474 269 M N -0.064 119.607 119.600 0.119 0.000 2.506 269 M HA -0.023 4.583 4.480 0.209 0.000 0.260 269 M C 1.471 177.848 176.300 0.129 0.000 1.104 269 M CA 1.099 56.474 55.300 0.125 0.000 1.112 269 M CB 0.200 32.873 32.600 0.122 0.000 1.401 269 M HN 0.273 nan 8.290 nan 0.000 0.473 270 L N 0.507 121.811 121.223 0.136 0.000 2.187 270 L HA -0.203 4.262 4.340 0.209 0.000 0.213 270 L C 1.952 178.955 176.870 0.221 0.000 1.100 270 L CA 1.592 56.534 54.840 0.169 0.000 0.765 270 L CB -0.414 41.803 42.059 0.265 0.000 0.904 270 L HN 0.307 nan 8.230 nan 0.000 0.437 271 E N -1.315 118.988 120.200 0.171 0.000 2.072 271 E HA -0.154 4.322 4.350 0.209 0.000 0.191 271 E C 2.291 178.993 176.600 0.170 0.000 0.985 271 E CA 1.276 57.758 56.400 0.136 0.000 0.801 271 E CB -0.032 29.696 29.700 0.047 0.000 0.750 271 E HN 0.330 nan 8.360 nan 0.000 0.452 272 S N -0.111 115.687 115.700 0.162 0.000 2.402 272 S HA -0.152 4.443 4.470 0.209 0.000 0.229 272 S C 1.605 176.349 174.600 0.240 0.000 1.021 272 S CA 0.697 59.001 58.200 0.173 0.000 0.974 272 S CB -0.259 63.035 63.200 0.155 0.000 0.800 272 S HN 0.372 nan 8.310 nan 0.000 0.484 273 Y N 1.800 122.144 120.300 0.073 0.000 2.145 273 Y HA -0.115 4.561 4.550 0.209 0.000 0.286 273 Y C 1.956 177.899 175.900 0.072 0.000 1.145 273 Y CA 1.286 59.406 58.100 0.034 0.000 1.148 273 Y CB -0.132 38.267 38.460 -0.102 0.000 0.981 273 Y HN 0.138 nan 8.280 nan 0.000 0.507 274 L N -0.769 120.496 121.223 0.070 0.000 2.093 274 L HA -0.258 4.207 4.340 0.209 0.000 0.208 274 L C 2.600 179.482 176.870 0.020 0.000 1.085 274 L CA 1.302 56.145 54.840 0.005 0.000 0.755 274 L CB -0.862 41.268 42.059 0.119 0.000 0.904 274 L HN 0.408 nan 8.230 nan 0.000 0.435 275 H N 0.665 119.743 119.070 0.014 0.000 2.390 275 H HA -0.168 4.514 4.556 0.209 0.000 0.298 275 H C 1.923 177.235 175.328 -0.027 0.000 1.106 275 H CA 1.550 57.601 56.048 0.005 0.000 1.297 275 H CB 0.377 30.164 29.762 0.042 0.000 1.375 275 H HN 0.338 nan 8.280 nan 0.000 0.509 276 A N 0.779 123.667 122.820 0.113 0.000 2.235 276 A HA -0.028 4.418 4.320 0.209 0.000 0.208 276 A C 2.215 179.805 177.584 0.010 0.000 1.172 276 A CA 0.288 52.402 52.037 0.129 0.000 0.786 276 A CB -0.297 18.833 19.000 0.216 0.000 0.804 276 A HN 0.339 nan 8.150 nan 0.000 0.479 277 K N 0.434 120.776 120.400 -0.096 0.000 2.442 277 K HA -0.136 4.310 4.320 0.209 0.000 0.198 277 K C 1.763 178.281 176.600 -0.136 0.000 1.042 277 K CA 1.279 57.505 56.287 -0.102 0.000 0.958 277 K CB -0.054 32.382 32.500 -0.107 0.000 0.766 277 K HN 0.773 nan 8.250 nan 0.000 0.474 278 K N -0.427 119.817 120.400 -0.259 0.000 2.283 278 K HA -0.154 4.291 4.320 0.209 0.000 0.202 278 K C 0.739 177.124 176.600 -0.359 0.000 1.048 278 K CA 1.347 57.410 56.287 -0.373 0.000 0.948 278 K CB -0.072 32.082 32.500 -0.577 0.000 0.742 278 K HN 0.213 nan 8.250 nan 0.000 0.458 279 Y N 0.641 120.898 120.300 -0.071 0.000 2.485 279 Y HA 0.237 4.912 4.550 0.209 0.000 0.260 279 Y C 0.276 176.146 175.900 -0.050 0.000 1.173 279 Y CA -1.216 56.847 58.100 -0.061 0.000 1.252 279 Y CB 0.588 39.011 38.460 -0.061 0.000 1.123 279 Y HN 0.004 nan 8.280 nan 0.000 0.524 280 L N 1.538 122.795 121.223 0.056 0.000 2.350 280 L HA 0.301 4.766 4.340 0.209 0.000 0.275 280 L C -0.024 176.849 176.870 0.005 0.000 1.099 280 L CA -0.663 54.192 54.840 0.025 0.000 0.808 280 L CB 0.665 42.719 42.059 -0.007 0.000 1.149 280 L HN -0.052 nan 8.230 nan 0.000 0.442 281 K N 4.557 124.959 120.400 0.003 0.000 2.219 281 K HA 0.298 4.744 4.320 0.209 0.000 0.258 281 K C -2.253 174.338 176.600 -0.015 0.000 1.008 281 K CA -1.457 54.826 56.287 -0.006 0.000 0.928 281 K CB 0.208 32.704 32.500 -0.006 0.000 0.983 281 K HN 0.477 nan 8.250 nan 0.000 0.484 282 P HA 0.025 nan 4.420 nan 0.000 0.268 282 P C -0.531 176.758 177.300 -0.018 0.000 1.205 282 P CA 0.219 63.308 63.100 -0.018 0.000 0.771 282 P CB 0.738 32.429 31.700 -0.016 0.000 0.858 283 S N -0.043 115.647 115.700 -0.018 0.000 3.445 283 S HA -0.154 4.441 4.470 0.209 0.000 0.319 283 S C 0.967 175.552 174.600 -0.025 0.000 1.209 283 S CA 0.924 59.113 58.200 -0.018 0.000 0.934 283 S CB -1.892 61.297 63.200 -0.017 0.000 0.999 283 S HN 0.946 nan 8.310 nan 0.000 0.582 284 G N 1.054 109.838 108.800 -0.026 0.000 2.544 284 G HA2 0.420 4.505 3.960 0.209 0.000 0.242 284 G HA3 0.420 4.505 3.960 0.209 0.000 0.242 284 G C -0.078 174.805 174.900 -0.029 0.000 1.247 284 G CA -0.117 44.962 45.100 -0.036 0.000 0.840 284 G HN 0.318 nan 8.290 nan 0.000 0.578 285 N N -0.136 118.532 118.700 -0.053 0.000 2.477 285 N HA 0.596 5.462 4.740 0.209 0.000 0.284 285 N C -0.465 175.073 175.510 0.047 0.000 1.182 285 N CA -0.445 52.597 53.050 -0.013 0.000 0.949 285 N CB 1.259 39.698 38.487 -0.080 0.000 1.204 285 N HN 0.336 nan 8.380 nan 0.000 0.526 286 M N 1.483 121.198 119.600 0.193 0.000 2.393 286 M HA 0.383 4.989 4.480 0.209 0.000 0.299 286 M C -1.388 175.288 176.300 0.626 0.000 1.103 286 M CA -0.440 55.052 55.300 0.320 0.000 0.910 286 M CB 2.278 35.004 32.600 0.211 0.000 1.659 286 M HN 0.372 nan 8.290 nan 0.000 0.445 287 F N 4.467 124.611 119.950 0.322 0.000 2.532 287 F HA 0.440 5.093 4.527 0.210 0.000 0.365 287 F C -2.130 173.895 175.800 0.376 0.000 1.112 287 F CA -1.759 56.475 58.000 0.390 0.000 1.082 287 F CB 1.600 40.900 39.000 0.500 0.000 1.319 287 F HN 0.250 nan 8.300 nan 0.000 0.457 288 P HA 0.233 nan 4.420 nan 0.000 0.278 288 P C 0.010 177.378 177.300 0.113 0.000 1.266 288 P CA -0.276 62.564 63.100 -0.432 0.000 0.807 288 P CB 1.777 32.902 31.700 -0.958 0.000 1.094 289 T N -0.319 114.225 114.554 -0.016 0.000 2.983 289 T HA 0.180 4.655 4.350 0.209 0.000 0.250 289 T C 1.036 175.826 174.700 0.150 0.000 1.037 289 T CA 0.942 63.129 62.100 0.145 0.000 1.142 289 T CB -0.424 68.442 68.868 -0.005 0.000 0.876 289 T HN 0.572 nan 8.240 nan 0.000 0.455 290 I N -1.465 119.054 120.570 -0.084 0.000 2.865 290 I HA 0.830 5.126 4.170 0.209 0.000 0.302 290 I C -0.716 175.237 176.117 -0.273 0.000 1.140 290 I CA -1.223 59.862 61.300 -0.359 0.000 1.021 290 I CB 2.239 40.086 38.000 -0.255 0.000 1.233 290 I HN 0.037 nan 8.210 nan 0.000 0.427 291 G N 2.744 111.276 108.800 -0.448 0.000 2.590 291 G HA2 0.599 4.685 3.960 0.209 0.000 0.310 291 G HA3 0.599 4.685 3.960 0.209 0.000 0.310 291 G C -1.734 173.148 174.900 -0.030 0.000 1.347 291 G CA -0.536 44.516 45.100 -0.081 0.000 0.963 291 G HN 0.624 nan 8.290 nan 0.000 0.494 292 D N 1.677 122.170 120.400 0.154 0.000 2.280 292 D HA 0.328 5.094 4.640 0.209 0.000 0.236 292 D C 0.219 176.636 176.300 0.195 0.000 1.082 292 D CA -0.156 53.932 54.000 0.147 0.000 0.834 292 D CB 2.372 43.312 40.800 0.234 0.000 1.100 292 D HN 0.130 nan 8.370 nan 0.000 0.486 293 V N 2.872 122.858 119.914 0.121 0.000 2.498 293 V HA 0.182 4.428 4.120 0.209 0.000 0.279 293 V C -0.009 176.063 176.094 -0.037 0.000 1.048 293 V CA -0.324 62.061 62.300 0.142 0.000 0.967 293 V CB 0.572 32.539 31.823 0.239 0.000 0.988 293 V HN 0.465 nan 8.190 nan 0.000 0.473 294 H N 4.578 123.515 119.070 -0.222 0.000 2.492 294 H HA 0.847 5.528 4.556 0.209 0.000 0.345 294 H C -0.340 174.533 175.328 -0.758 0.000 1.136 294 H CA -0.522 55.164 56.048 -0.604 0.000 1.202 294 H CB 1.698 30.713 29.762 -1.246 0.000 1.524 294 H HN 0.703 nan 8.280 nan 0.000 0.506 295 L N 0.215 121.099 121.223 -0.565 0.000 2.505 295 L HA 0.975 5.440 4.340 0.209 0.000 0.259 295 L C -1.389 175.280 176.870 -0.334 0.000 0.952 295 L CA -1.141 53.311 54.840 -0.646 0.000 0.840 295 L CB 2.037 43.587 42.059 -0.849 0.000 1.358 295 L HN 0.689 nan 8.230 nan 0.000 0.409 296 A N 2.465 125.036 122.820 -0.414 0.000 2.587 296 A HA 1.011 5.456 4.320 0.209 0.000 0.293 296 A C -3.049 174.169 177.584 -0.610 0.000 1.087 296 A CA -1.475 50.225 52.037 -0.562 0.000 0.692 296 A CB 2.146 21.032 19.000 -0.189 0.000 1.291 296 A HN 0.544 nan 8.150 nan 0.000 0.407 297 P HA 0.484 nan 4.420 nan 0.000 0.280 297 P C -0.971 176.126 177.300 -0.338 0.000 1.244 297 P CA 0.118 62.857 63.100 -0.602 0.000 0.784 297 P CB 0.404 31.753 31.700 -0.585 0.000 0.913 298 F N -0.272 119.492 119.950 -0.310 0.000 2.557 298 F HA 0.838 5.490 4.527 0.208 0.000 0.336 298 F C -0.307 175.414 175.800 -0.132 0.000 1.058 298 F CA -1.103 56.744 58.000 -0.256 0.000 0.988 298 F CB 1.434 40.211 39.000 -0.372 0.000 1.275 298 F HN 0.205 nan 8.300 nan 0.000 0.488 299 T N 0.867 115.556 114.554 0.225 0.000 2.848 299 T HA 0.359 4.835 4.350 0.209 0.000 0.285 299 T C -1.779 173.100 174.700 0.299 0.000 0.995 299 T CA -0.339 61.925 62.100 0.273 0.000 0.970 299 T CB 0.704 69.657 68.868 0.142 0.000 0.976 299 T HN 0.820 nan 8.240 nan 0.000 0.441 300 D N 3.643 124.174 120.400 0.217 0.000 2.826 300 D HA 0.122 4.888 4.640 0.209 0.000 0.239 300 D C 0.720 176.836 176.300 -0.308 0.000 1.329 300 D CA -0.266 53.734 54.000 -0.001 0.000 0.854 300 D CB 1.349 42.188 40.800 0.066 0.000 1.494 300 D HN 0.589 nan 8.370 nan 0.000 0.540 301 E N 1.026 121.068 120.200 -0.263 0.000 2.171 301 E HA -0.200 4.275 4.350 0.209 0.000 0.197 301 E C 1.465 178.021 176.600 -0.074 0.000 0.997 301 E CA 1.766 58.027 56.400 -0.232 0.000 0.810 301 E CB 0.294 29.989 29.700 -0.009 0.000 0.738 301 E HN 0.516 nan 8.360 nan 0.000 0.467 302 Q N -0.791 118.984 119.800 -0.041 0.000 2.212 302 Q HA 0.093 4.559 4.340 0.209 0.000 0.199 302 Q C 2.194 178.190 176.000 -0.006 0.000 0.950 302 Q CA 0.473 56.276 55.803 -0.000 0.000 0.863 302 Q CB 0.046 28.783 28.738 -0.002 0.000 0.944 302 Q HN 0.312 nan 8.270 nan 0.000 0.465 303 L N -0.385 120.823 121.223 -0.024 0.000 1.976 303 L HA -0.235 4.230 4.340 0.209 0.000 0.209 303 L C 2.166 179.020 176.870 -0.026 0.000 1.071 303 L CA 1.594 56.412 54.840 -0.037 0.000 0.746 303 L CB -0.387 41.649 42.059 -0.040 0.000 0.890 303 L HN 0.319 nan 8.230 nan 0.000 0.432 304 Y N 0.507 120.765 120.300 -0.070 0.000 2.040 304 Y HA -0.403 4.271 4.550 0.207 0.000 0.275 304 Y C 2.649 178.634 175.900 0.141 0.000 1.171 304 Y CA 2.545 60.677 58.100 0.053 0.000 1.123 304 Y CB -0.240 38.293 38.460 0.122 0.000 0.963 304 Y HN 0.152 nan 8.280 nan 0.000 0.493 305 M N -0.359 119.416 119.600 0.292 0.000 2.159 305 M HA -0.222 4.383 4.480 0.209 0.000 0.263 305 M C 2.211 178.582 176.300 0.118 0.000 1.063 305 M CA 1.857 57.333 55.300 0.292 0.000 1.110 305 M CB -0.498 32.242 32.600 0.232 0.000 1.374 305 M HN 0.385 nan 8.290 nan 0.000 0.411 306 E N 0.385 120.576 120.200 -0.015 0.000 2.147 306 E HA -0.256 4.220 4.350 0.209 0.000 0.199 306 E C 2.039 178.491 176.600 -0.246 0.000 1.005 306 E CA 1.316 57.648 56.400 -0.113 0.000 0.810 306 E CB 0.159 29.773 29.700 -0.143 0.000 0.736 306 E HN 0.471 nan 8.360 nan 0.000 0.460 307 Q N -0.451 119.125 119.800 -0.372 0.000 2.061 307 Q HA -0.177 4.288 4.340 0.209 0.000 0.204 307 Q C 2.073 177.842 176.000 -0.386 0.000 0.984 307 Q CA 1.454 56.905 55.803 -0.587 0.000 0.846 307 Q CB -0.621 27.592 28.738 -0.874 0.000 0.902 307 Q HN 0.419 nan 8.270 nan 0.000 0.421 308 F N 0.823 120.743 119.950 -0.050 0.000 2.325 308 F HA -0.095 4.554 4.527 0.204 0.000 0.299 308 F C 2.651 178.465 175.800 0.024 0.000 1.090 308 F CA 1.320 59.343 58.000 0.038 0.000 1.392 308 F CB -0.432 38.596 39.000 0.048 0.000 1.053 308 F HN 0.173 nan 8.300 nan 0.000 0.521 309 T N -1.569 113.063 114.554 0.130 0.000 2.985 309 T HA -0.099 4.377 4.350 0.209 0.000 0.266 309 T C 1.931 176.648 174.700 0.027 0.000 1.076 309 T CA 1.044 63.192 62.100 0.080 0.000 1.135 309 T CB -0.149 68.747 68.868 0.047 0.000 0.890 309 T HN 0.155 nan 8.240 nan 0.000 0.480 310 K N 0.718 121.057 120.400 -0.102 0.000 2.025 310 K HA 0.247 4.693 4.320 0.209 0.000 0.207 310 K C 2.665 179.329 176.600 0.107 0.000 1.049 310 K CA 1.137 57.312 56.287 -0.186 0.000 0.933 310 K CB -0.455 31.609 32.500 -0.728 0.000 0.714 310 K HN 0.431 nan 8.250 nan 0.000 0.438 311 A N 1.201 124.151 122.820 0.216 0.000 2.015 311 A HA -0.136 4.310 4.320 0.209 0.000 0.219 311 A C 1.540 179.402 177.584 0.464 0.000 1.163 311 A CA 1.477 53.818 52.037 0.507 0.000 0.646 311 A CB -0.426 18.806 19.000 0.387 0.000 0.806 311 A HN 0.244 nan 8.150 nan 0.000 0.448 312 N N -1.008 117.877 118.700 0.309 0.000 2.609 312 N HA -0.055 4.811 4.740 0.209 0.000 0.190 312 N C 0.948 176.591 175.510 0.222 0.000 1.157 312 N CA 0.368 53.581 53.050 0.273 0.000 0.918 312 N CB -0.632 37.977 38.487 0.203 0.000 0.978 312 N HN 0.576 nan 8.380 nan 0.000 0.448 313 F N -0.537 119.425 119.950 0.019 0.000 2.161 313 F HA -0.139 4.518 4.527 0.217 0.000 0.300 313 F C 1.232 176.849 175.800 -0.304 0.000 1.089 313 F CA 1.273 59.135 58.000 -0.230 0.000 1.282 313 F CB -0.307 38.422 39.000 -0.452 0.000 1.010 313 F HN 0.053 nan 8.300 nan 0.000 0.485 314 W N -1.658 119.608 121.300 -0.056 0.000 2.800 314 W HA -0.016 4.761 4.660 0.194 0.000 0.249 314 W C 1.263 177.765 176.519 -0.030 0.000 1.294 314 W CA 0.235 57.502 57.345 -0.130 0.000 1.402 314 W CB -0.920 28.570 29.460 0.051 0.000 1.126 314 W HN 0.018 nan 8.180 nan 0.000 0.652 315 Y N 1.670 122.007 120.300 0.063 0.000 2.581 315 Y HA 0.125 4.688 4.550 0.023 0.000 0.346 315 Y C 0.563 176.452 175.900 -0.018 0.000 1.147 315 Y CA 0.068 58.199 58.100 0.051 0.000 1.353 315 Y CB -0.616 37.893 38.460 0.082 0.000 1.187 315 Y HN -0.129 nan 8.280 nan 0.000 0.505 316 Q N 0.852 120.556 119.800 -0.161 0.000 2.278 316 Q HA 0.153 4.619 4.340 0.209 0.000 0.257 316 Q C -1.777 174.133 176.000 -0.150 0.000 0.928 316 Q CA -2.068 53.631 55.803 -0.172 0.000 0.932 316 Q CB 1.496 30.120 28.738 -0.190 0.000 1.221 316 Q HN 0.182 nan 8.270 nan 0.000 0.434 317 P HA -0.044 nan 4.420 nan 0.000 0.227 317 P C -0.123 177.153 177.300 -0.041 0.000 1.161 317 P CA 0.597 63.631 63.100 -0.110 0.000 0.788 317 P CB 0.544 32.174 31.700 -0.116 0.000 0.822 318 S N -0.610 115.077 115.700 -0.020 0.000 2.461 318 S HA 0.386 4.981 4.470 0.209 0.000 0.216 318 S C -1.475 173.152 174.600 0.046 0.000 1.201 318 S CA -0.699 57.507 58.200 0.009 0.000 1.171 318 S CB -0.760 62.428 63.200 -0.021 0.000 1.169 318 S HN -0.119 nan 8.310 nan 0.000 0.456 319 F N 5.158 125.067 119.950 -0.069 0.000 2.350 319 F HA 0.453 5.106 4.527 0.210 0.000 0.365 319 F C 0.615 176.477 175.800 0.102 0.000 1.122 319 F CA -0.181 57.792 58.000 -0.044 0.000 1.139 319 F CB -0.152 38.792 39.000 -0.094 0.000 1.220 319 F HN 0.843 nan 8.300 nan 0.000 0.499 320 H N 3.625 122.400 119.070 -0.493 0.000 2.636 320 H HA -0.156 4.525 4.556 0.208 0.000 0.312 320 H C 1.409 176.636 175.328 -0.168 0.000 1.106 320 H CA 1.134 56.968 56.048 -0.358 0.000 1.139 320 H CB -1.263 28.209 29.762 -0.482 0.000 1.423 320 H HN 1.087 nan 8.280 nan 0.000 0.407 321 G N -2.634 106.149 108.800 -0.028 0.000 2.213 321 G HA2 -0.276 3.810 3.960 0.209 0.000 0.236 321 G HA3 -0.276 3.810 3.960 0.209 0.000 0.236 321 G C 0.223 175.146 174.900 0.038 0.000 0.991 321 G CA -0.049 45.053 45.100 0.003 0.000 0.629 321 G HN 0.539 nan 8.290 nan 0.000 0.517 322 V N 1.433 121.398 119.914 0.084 0.000 2.567 322 V HA 0.559 4.805 4.120 0.209 0.000 0.289 322 V C 0.055 176.218 176.094 0.116 0.000 1.049 322 V CA -0.565 61.805 62.300 0.117 0.000 0.969 322 V CB 1.861 33.794 31.823 0.182 0.000 0.995 322 V HN 0.303 nan 8.190 nan 0.000 0.471 323 D N 3.525 123.970 120.400 0.076 0.000 2.347 323 D HA 0.283 5.049 4.640 0.209 0.000 0.235 323 D C 0.551 176.896 176.300 0.074 0.000 1.149 323 D CA -0.100 53.926 54.000 0.044 0.000 0.850 323 D CB 1.200 42.007 40.800 0.012 0.000 1.061 323 D HN 0.458 nan 8.370 nan 0.000 0.487 324 L N 2.696 123.963 121.223 0.074 0.000 2.607 324 L HA 0.026 4.492 4.340 0.209 0.000 0.228 324 L C 2.108 179.088 176.870 0.184 0.000 1.123 324 L CA -0.016 54.928 54.840 0.174 0.000 0.890 324 L CB -0.194 41.978 42.059 0.189 0.000 1.103 324 L HN 0.318 nan 8.230 nan 0.000 0.468 325 S N 0.536 116.284 115.700 0.080 0.000 2.469 325 S HA -0.124 4.471 4.470 0.209 0.000 0.238 325 S C 2.082 176.786 174.600 0.173 0.000 0.998 325 S CA 0.786 59.062 58.200 0.128 0.000 0.957 325 S CB -0.188 62.942 63.200 -0.117 0.000 0.764 325 S HN 0.384 nan 8.310 nan 0.000 0.514 326 A N 1.064 123.944 122.820 0.099 0.000 2.067 326 A HA 0.217 4.662 4.320 0.209 0.000 0.219 326 A C 1.774 179.363 177.584 0.008 0.000 1.158 326 A CA 0.799 52.870 52.037 0.056 0.000 0.661 326 A CB -0.383 18.636 19.000 0.032 0.000 0.801 326 A HN 0.484 nan 8.150 nan 0.000 0.452 327 L N -0.534 120.677 121.223 -0.021 0.000 2.653 327 L HA 0.194 4.660 4.340 0.209 0.000 0.231 327 L C 2.056 178.795 176.870 -0.220 0.000 1.153 327 L CA 0.543 55.244 54.840 -0.232 0.000 0.933 327 L CB -0.719 40.978 42.059 -0.602 0.000 1.175 327 L HN 0.404 nan 8.230 nan 0.000 0.473 328 R N 0.533 121.050 120.500 0.029 0.000 2.066 328 R HA -0.020 4.446 4.340 0.209 0.000 0.232 328 R C 1.241 177.591 176.300 0.084 0.000 1.131 328 R CA 1.295 57.480 56.100 0.141 0.000 0.955 328 R CB 0.159 30.615 30.300 0.260 0.000 0.851 328 R HN 0.407 nan 8.270 nan 0.000 0.432 329 G N -1.243 107.579 108.800 0.037 0.000 2.848 329 G HA2 -0.355 3.730 3.960 0.209 0.000 0.246 329 G HA3 -0.355 3.730 3.960 0.209 0.000 0.246 329 G C 0.894 175.751 174.900 -0.072 0.000 1.374 329 G CA 1.006 46.096 45.100 -0.017 0.000 0.982 329 G HN 0.554 nan 8.290 nan 0.000 0.563 330 A N 0.358 123.087 122.820 -0.152 0.000 1.969 330 A HA 0.465 4.910 4.320 0.209 0.000 0.218 330 A C 2.897 180.351 177.584 -0.216 0.000 1.169 330 A CA 3.282 55.207 52.037 -0.186 0.000 0.635 330 A CB -0.941 17.913 19.000 -0.243 0.000 0.810 330 A HN 2.191 nan 8.150 nan 0.000 0.445 331 A N -0.333 122.332 122.820 -0.259 0.000 1.855 331 A HA -0.003 4.442 4.320 0.209 0.000 0.215 331 A C 2.202 179.708 177.584 -0.131 0.000 1.191 331 A CA 1.730 53.622 52.037 -0.242 0.000 0.613 331 A CB -1.073 17.892 19.000 -0.057 0.000 0.829 331 A HN 0.379 nan 8.150 nan 0.000 0.442 332 V N 0.942 120.881 119.914 0.043 0.000 2.250 332 V HA -0.330 3.916 4.120 0.209 0.000 0.250 332 V C 2.260 178.419 176.094 0.108 0.000 1.060 332 V CA 2.521 64.881 62.300 0.100 0.000 1.030 332 V CB -0.941 30.900 31.823 0.030 0.000 0.643 332 V HN 0.521 nan 8.190 nan 0.000 0.445 333 D N -0.594 119.802 120.400 -0.006 0.000 2.123 333 D HA -0.201 4.565 4.640 0.209 0.000 0.196 333 D C 2.192 178.495 176.300 0.005 0.000 0.992 333 D CA 1.631 55.628 54.000 -0.004 0.000 0.833 333 D CB -0.241 40.530 40.800 -0.048 0.000 0.954 333 D HN 0.660 nan 8.370 nan 0.000 0.455 334 E N -0.366 119.765 120.200 -0.115 0.000 2.077 334 E HA -0.205 4.271 4.350 0.209 0.000 0.193 334 E C 2.018 178.523 176.600 -0.158 0.000 0.989 334 E CA 0.891 57.180 56.400 -0.185 0.000 0.800 334 E CB -0.172 29.330 29.700 -0.330 0.000 0.746 334 E HN 0.435 nan 8.360 nan 0.000 0.452 335 Y N -1.029 119.240 120.300 -0.051 0.000 2.224 335 Y HA -0.170 4.502 4.550 0.204 0.000 0.289 335 Y C 1.984 177.770 175.900 -0.190 0.000 1.146 335 Y CA 0.722 58.714 58.100 -0.180 0.000 1.182 335 Y CB -0.114 38.173 38.460 -0.289 0.000 0.983 335 Y HN 0.086 nan 8.280 nan 0.000 0.524 336 F N -0.272 119.667 119.950 -0.018 0.000 2.661 336 F HA -0.027 4.627 4.527 0.211 0.000 0.298 336 F C 1.860 177.666 175.800 0.010 0.000 1.137 336 F CA 0.896 58.881 58.000 -0.025 0.000 1.454 336 F CB -0.078 38.895 39.000 -0.046 0.000 1.103 336 F HN -0.114 nan 8.300 nan 0.000 0.577 337 R N -0.173 120.412 120.500 0.140 0.000 2.310 337 R HA 0.062 4.528 4.340 0.209 0.000 0.202 337 R C 0.091 176.419 176.300 0.047 0.000 0.933 337 R CA 0.232 56.384 56.100 0.087 0.000 1.054 337 R CB -0.023 30.305 30.300 0.046 0.000 0.985 337 R HN 0.303 nan 8.270 nan 0.000 0.489 338 Q N 1.391 121.206 119.800 0.024 0.000 2.340 338 Q HA 0.278 4.744 4.340 0.209 0.000 0.259 338 Q C -2.461 173.538 176.000 -0.002 0.000 0.964 338 Q CA -2.232 53.574 55.803 0.005 0.000 0.900 338 Q CB 1.656 30.400 28.738 0.011 0.000 1.228 338 Q HN -0.088 nan 8.270 nan 0.000 0.449 339 P HA 0.013 nan 4.420 nan 0.000 0.271 339 P C -0.674 176.599 177.300 -0.045 0.000 1.216 339 P CA -0.181 62.908 63.100 -0.018 0.000 0.776 339 P CB 0.679 32.350 31.700 -0.048 0.000 0.881 340 V N 4.423 124.329 119.914 -0.014 0.000 2.406 340 V HA 0.120 4.365 4.120 0.209 0.000 0.272 340 V C 0.309 176.360 176.094 -0.071 0.000 1.043 340 V CA -0.371 61.921 62.300 -0.013 0.000 0.915 340 V CB 1.393 33.224 31.823 0.013 0.000 0.988 340 V HN 0.232 nan 8.190 nan 0.000 0.466 341 V N 6.463 126.268 119.914 -0.181 0.000 2.304 341 V HA 0.547 4.793 4.120 0.209 0.000 0.269 341 V C -0.196 175.807 176.094 -0.150 0.000 1.036 341 V CA -0.129 62.053 62.300 -0.197 0.000 0.840 341 V CB 0.686 32.275 31.823 -0.391 0.000 1.036 341 V HN 1.174 nan 8.190 nan 0.000 0.466 342 D N 2.398 122.778 120.400 -0.034 0.000 2.865 342 D HA 0.307 5.073 4.640 0.209 0.000 0.343 342 D C -0.392 176.011 176.300 0.172 0.000 1.372 342 D CA -0.430 53.570 54.000 -0.000 0.000 0.862 342 D CB 1.673 42.511 40.800 0.064 0.000 1.425 342 D HN 0.304 nan 8.370 nan 0.000 0.501 343 T N -1.689 112.986 114.554 0.201 0.000 2.937 343 T HA 0.828 5.304 4.350 0.209 0.000 0.283 343 T C -1.188 173.541 174.700 0.048 0.000 1.012 343 T CA -0.635 61.468 62.100 0.006 0.000 0.997 343 T CB 0.359 69.235 68.868 0.013 0.000 1.136 343 T HN 0.510 nan 8.240 nan 0.000 0.551 344 F N -0.685 119.262 119.950 -0.004 0.000 2.741 344 F HA 0.527 5.181 4.527 0.211 0.000 0.313 344 F C -0.716 175.054 175.800 -0.050 0.000 1.153 344 F CA -1.430 56.543 58.000 -0.044 0.000 0.931 344 F CB 0.557 39.498 39.000 -0.097 0.000 1.335 344 F HN 0.412 nan 8.300 nan 0.000 0.460 345 D N 2.407 122.919 120.400 0.186 0.000 2.382 345 D HA 0.085 4.851 4.640 0.209 0.000 0.245 345 D C 1.473 177.893 176.300 0.200 0.000 1.120 345 D CA -0.104 53.954 54.000 0.097 0.000 0.890 345 D CB 1.311 42.150 40.800 0.064 0.000 1.201 345 D HN 0.741 nan 8.370 nan 0.000 0.433 346 I N 1.971 122.583 120.570 0.070 0.000 3.083 346 I HA -0.111 4.185 4.170 0.209 0.000 0.273 346 I C 1.446 177.603 176.117 0.066 0.000 1.297 346 I CA 0.680 62.033 61.300 0.089 0.000 1.452 346 I CB -0.519 37.462 38.000 -0.032 0.000 1.078 346 I HN 0.317 nan 8.210 nan 0.000 0.484 347 R N 1.399 121.921 120.500 0.036 0.000 2.280 347 R HA 0.063 4.529 4.340 0.209 0.000 0.207 347 R C 2.371 178.630 176.300 -0.069 0.000 1.043 347 R CA 1.275 57.358 56.100 -0.029 0.000 1.006 347 R CB -0.221 30.067 30.300 -0.019 0.000 0.885 347 R HN 0.657 nan 8.270 nan 0.000 0.467 348 I N -1.571 119.000 120.570 0.002 0.000 2.928 348 I HA 0.009 4.305 4.170 0.209 0.000 0.266 348 I C 0.198 176.292 176.117 -0.037 0.000 1.234 348 I CA 0.514 61.803 61.300 -0.020 0.000 1.483 348 I CB 0.055 38.037 38.000 -0.030 0.000 1.097 348 I HN -0.125 nan 8.210 nan 0.000 0.455 349 L N 1.556 122.765 121.223 -0.023 0.000 2.380 349 L HA 0.247 4.712 4.340 0.209 0.000 0.273 349 L C 1.131 177.960 176.870 -0.068 0.000 1.138 349 L CA -0.154 54.681 54.840 -0.008 0.000 0.832 349 L CB 1.324 43.444 42.059 0.102 0.000 1.124 349 L HN 0.262 nan 8.230 nan 0.000 0.454 350 M N 2.045 121.607 119.600 -0.064 0.000 2.514 350 M HA 0.318 4.924 4.480 0.209 0.000 0.258 350 M C 0.336 176.690 176.300 0.090 0.000 1.159 350 M CA 0.305 55.606 55.300 0.001 0.000 1.116 350 M CB 0.537 33.096 32.600 -0.068 0.000 1.333 350 M HN 0.678 nan 8.290 nan 0.000 0.487 351 A N 0.680 123.488 122.820 -0.020 0.000 2.587 351 A HA 0.512 4.958 4.320 0.209 0.000 0.293 351 A C -0.710 176.909 177.584 0.058 0.000 1.087 351 A CA -0.772 51.276 52.037 0.017 0.000 0.692 351 A CB 1.636 20.589 19.000 -0.078 0.000 1.291 351 A HN 0.130 nan 8.150 nan 0.000 0.407 352 K N 0.987 121.480 120.400 0.154 0.000 2.469 352 K HA 0.220 4.666 4.320 0.209 0.000 0.274 352 K C 0.681 177.427 176.600 0.244 0.000 0.983 352 K CA 0.577 56.981 56.287 0.195 0.000 0.974 352 K CB 0.305 32.918 32.500 0.190 0.000 0.913 352 K HN 0.938 nan 8.250 nan 0.000 0.493 353 S N 1.646 117.505 115.700 0.265 0.000 2.579 353 S HA 0.193 4.789 4.470 0.209 0.000 0.275 353 S C 0.190 174.935 174.600 0.242 0.000 1.345 353 S CA -0.821 57.530 58.200 0.251 0.000 1.031 353 S CB 1.072 64.414 63.200 0.238 0.000 0.892 353 S HN 0.453 nan 8.310 nan 0.000 0.529 354 V N -0.038 119.995 119.914 0.199 0.000 2.732 354 V HA 0.830 5.075 4.120 0.209 0.000 0.310 354 V C -0.621 175.387 176.094 -0.144 0.000 1.053 354 V CA -1.081 61.234 62.300 0.026 0.000 0.957 354 V CB 1.205 33.005 31.823 -0.039 0.000 1.018 354 V HN 1.174 nan 8.190 nan 0.000 0.452 355 K N 3.438 123.722 120.400 -0.194 0.000 2.427 355 K HA 0.500 4.946 4.320 0.209 0.000 0.252 355 K C -1.803 174.759 176.600 -0.063 0.000 0.931 355 K CA -0.735 55.358 56.287 -0.324 0.000 0.793 355 K CB 2.203 34.279 32.500 -0.707 0.000 1.211 355 K HN 0.821 nan 8.250 nan 0.000 0.426 356 Y N 2.315 122.543 120.300 -0.120 0.000 2.504 356 Y HA 0.191 4.868 4.550 0.210 0.000 0.339 356 Y C -0.807 175.083 175.900 -0.017 0.000 0.974 356 Y CA -0.333 57.749 58.100 -0.030 0.000 1.232 356 Y CB 1.140 39.624 38.460 0.040 0.000 1.108 356 Y HN 0.687 nan 8.280 nan 0.000 0.509 357 T N 5.875 120.255 114.554 -0.290 0.000 2.851 357 T HA 0.313 4.788 4.350 0.209 0.000 0.298 357 T C -0.373 174.063 174.700 -0.439 0.000 0.977 357 T CA -0.325 61.614 62.100 -0.268 0.000 1.126 357 T CB 0.686 69.446 68.868 -0.180 0.000 0.916 357 T HN 0.376 nan 8.240 nan 0.000 0.529 358 V N 4.398 124.106 119.914 -0.344 0.000 2.435 358 V HA 0.399 4.644 4.120 0.209 0.000 0.290 358 V C 0.259 176.023 176.094 -0.550 0.000 1.030 358 V CA -1.047 61.025 62.300 -0.380 0.000 0.881 358 V CB 1.701 33.396 31.823 -0.214 0.000 0.983 358 V HN 0.795 nan 8.190 nan 0.000 0.445 359 N N 3.363 121.828 118.700 -0.391 0.000 2.501 359 N HA 0.280 5.145 4.740 0.209 0.000 0.245 359 N C 0.338 175.718 175.510 -0.218 0.000 0.974 359 N CA -0.376 52.478 53.050 -0.326 0.000 0.941 359 N CB 1.005 39.392 38.487 -0.166 0.000 1.122 359 N HN 0.454 nan 8.380 nan 0.000 0.507 360 F N 2.075 122.047 119.950 0.036 0.000 2.365 360 F HA -0.047 4.605 4.527 0.209 0.000 0.300 360 F C 1.826 177.618 175.800 -0.013 0.000 1.090 360 F CA 0.158 58.192 58.000 0.056 0.000 1.408 360 F CB -0.030 39.080 39.000 0.184 0.000 1.060 360 F HN 0.427 nan 8.300 nan 0.000 0.534 361 L N -0.049 121.245 121.223 0.118 0.000 2.109 361 L HA -0.119 4.347 4.340 0.209 0.000 0.207 361 L C 2.088 178.972 176.870 0.023 0.000 1.086 361 L CA 1.652 56.523 54.840 0.052 0.000 0.760 361 L CB -0.968 41.112 42.059 0.034 0.000 0.910 361 L HN 0.173 nan 8.230 nan 0.000 0.437 362 E N -0.945 119.263 120.200 0.012 0.000 2.216 362 E HA 0.184 4.660 4.350 0.209 0.000 0.192 362 E C 0.905 177.514 176.600 0.015 0.000 0.973 362 E CA 0.318 56.718 56.400 0.000 0.000 0.851 362 E CB 0.071 29.759 29.700 -0.020 0.000 0.804 362 E HN 0.364 nan 8.360 nan 0.000 0.477 363 A N 1.628 124.471 122.820 0.039 0.000 2.445 363 A HA 0.435 4.881 4.320 0.209 0.000 0.242 363 A C 0.242 177.873 177.584 0.078 0.000 1.075 363 A CA 0.141 52.219 52.037 0.068 0.000 0.777 363 A CB 0.105 19.178 19.000 0.121 0.000 1.013 363 A HN 0.159 nan 8.150 nan 0.000 0.493 364 K N 0.948 121.396 120.400 0.080 0.000 2.110 364 K HA 0.365 4.811 4.320 0.209 0.000 0.263 364 K C 0.716 177.387 176.600 0.119 0.000 0.975 364 K CA 0.173 56.509 56.287 0.082 0.000 0.895 364 K CB 0.437 32.978 32.500 0.069 0.000 1.060 364 K HN 0.946 nan 8.250 nan 0.000 0.448 365 E N 1.127 121.401 120.200 0.124 0.000 2.147 365 E HA -0.197 4.279 4.350 0.209 0.000 0.199 365 E C 1.936 178.636 176.600 0.167 0.000 1.005 365 E CA 2.109 58.599 56.400 0.150 0.000 0.810 365 E CB -0.240 29.572 29.700 0.185 0.000 0.736 365 E HN 0.859 nan 8.360 nan 0.000 0.460 366 G N 0.436 109.381 108.800 0.242 0.000 2.443 366 G HA2 -0.226 3.860 3.960 0.209 0.000 0.219 366 G HA3 -0.226 3.860 3.960 0.209 0.000 0.219 366 G C 0.984 176.075 174.900 0.319 0.000 1.131 366 G CA 0.782 46.123 45.100 0.403 0.000 0.775 366 G HN 0.257 nan 8.290 nan 0.000 0.547 367 D N 0.260 120.762 120.400 0.171 0.000 2.403 367 D HA -0.006 4.760 4.640 0.209 0.000 0.227 367 D C 1.916 178.269 176.300 0.088 0.000 0.995 367 D CA 0.423 54.501 54.000 0.130 0.000 0.928 367 D CB 0.164 41.035 40.800 0.119 0.000 0.887 367 D HN 0.363 nan 8.370 nan 0.000 0.529 368 L N -0.519 120.727 121.223 0.039 0.000 2.766 368 L HA 0.125 4.591 4.340 0.209 0.000 0.242 368 L C 1.588 178.419 176.870 -0.065 0.000 1.136 368 L CA -0.110 54.698 54.840 -0.053 0.000 0.933 368 L CB 0.172 42.232 42.059 0.002 0.000 1.241 368 L HN 0.075 nan 8.230 nan 0.000 0.522 369 H N 0.717 119.832 119.070 0.075 0.000 2.502 369 H HA 0.150 4.831 4.556 0.209 0.000 0.283 369 H C 0.659 176.025 175.328 0.064 0.000 1.015 369 H CA 0.484 56.568 56.048 0.060 0.000 1.298 369 H CB 0.717 30.494 29.762 0.025 0.000 1.411 369 H HN 0.167 nan 8.280 nan 0.000 0.556 370 R N 0.800 121.380 120.500 0.134 0.000 2.549 370 R HA 0.290 4.756 4.340 0.209 0.000 0.291 370 R C -1.893 174.382 176.300 -0.042 0.000 1.164 370 R CA -0.321 55.809 56.100 0.050 0.000 0.973 370 R CB 0.742 31.072 30.300 0.049 0.000 1.210 370 R HN -0.030 nan 8.270 nan 0.000 0.422 371 I N 3.376 123.850 120.570 -0.161 0.000 2.354 371 I HA 0.267 4.563 4.170 0.209 0.000 0.286 371 I C -0.125 175.803 176.117 -0.316 0.000 1.007 371 I CA -0.499 60.613 61.300 -0.314 0.000 1.167 371 I CB 1.816 39.450 38.000 -0.610 0.000 1.320 371 I HN 0.501 nan 8.210 nan 0.000 0.458 372 E N 7.595 127.627 120.200 -0.280 0.000 2.109 372 E HA 0.456 4.932 4.350 0.209 0.000 0.278 372 E C -1.050 175.352 176.600 -0.331 0.000 0.954 372 E CA -0.627 55.642 56.400 -0.217 0.000 0.779 372 E CB 1.059 30.696 29.700 -0.105 0.000 1.093 372 E HN 0.526 nan 8.360 nan 0.000 0.401 373 I N 7.834 128.250 120.570 -0.256 0.000 2.330 373 I HA 0.286 4.582 4.170 0.209 0.000 0.286 373 I C -2.240 173.863 176.117 -0.023 0.000 1.025 373 I CA -2.214 58.974 61.300 -0.186 0.000 1.197 373 I CB 1.413 39.333 38.000 -0.133 0.000 1.358 373 I HN 0.351 nan 8.210 nan 0.000 0.467 374 P HA 0.415 nan 4.420 nan 0.000 0.288 374 P C -1.154 176.098 177.300 -0.080 0.000 1.267 374 P CA -0.412 62.606 63.100 -0.137 0.000 0.815 374 P CB 0.768 32.407 31.700 -0.102 0.000 0.989 375 F N -0.697 119.127 119.950 -0.209 0.000 2.591 375 F HA 0.733 5.385 4.527 0.208 0.000 0.309 375 F C -0.832 174.703 175.800 -0.441 0.000 1.098 375 F CA -1.066 56.694 58.000 -0.400 0.000 0.937 375 F CB 2.522 41.168 39.000 -0.590 0.000 1.250 375 F HN 0.072 nan 8.300 nan 0.000 0.447 376 K N 4.274 124.515 120.400 -0.266 0.000 2.740 376 K HA 0.331 4.776 4.320 0.209 0.000 0.246 376 K C -2.098 174.343 176.600 -0.264 0.000 1.021 376 K CA -0.365 55.783 56.287 -0.232 0.000 1.021 376 K CB 0.801 33.196 32.500 -0.174 0.000 1.233 376 K HN 0.662 nan 8.250 nan 0.000 0.497 377 F N 2.506 122.467 119.950 0.019 0.000 2.399 377 F HA 0.241 4.893 4.527 0.209 0.000 0.342 377 F C 1.187 176.883 175.800 -0.175 0.000 1.106 377 F CA -0.127 57.859 58.000 -0.023 0.000 1.196 377 F CB 0.594 39.597 39.000 0.006 0.000 1.163 377 F HN 0.268 nan 8.300 nan 0.000 0.547 378 H N 4.637 123.862 119.070 0.257 0.000 2.724 378 H HA 0.202 4.884 4.556 0.210 0.000 0.278 378 H C -0.078 175.316 175.328 0.109 0.000 1.159 378 H CA -0.665 55.465 56.048 0.138 0.000 1.254 378 H CB 0.638 30.456 29.762 0.094 0.000 1.412 378 H HN 0.293 nan 8.280 nan 0.000 0.488 379 M N 3.889 123.571 119.600 0.137 0.000 2.260 379 M HA -0.070 4.535 4.480 0.209 0.000 0.348 379 M C 1.093 177.428 176.300 0.058 0.000 1.342 379 M CA 0.381 55.725 55.300 0.074 0.000 1.040 379 M CB 0.152 32.758 32.600 0.011 0.000 1.810 379 M HN 0.573 nan 8.290 nan 0.000 0.453 380 L N 2.557 123.807 121.223 0.046 0.000 2.672 380 L HA 0.178 4.644 4.340 0.209 0.000 0.236 380 L C 0.430 177.129 176.870 -0.286 0.000 1.092 380 L CA 0.170 54.962 54.840 -0.081 0.000 0.887 380 L CB 0.105 42.130 42.059 -0.057 0.000 1.168 380 L HN 0.599 nan 8.230 nan 0.000 0.502 381 H N -0.499 118.576 119.070 0.009 0.000 2.667 381 H HA 0.392 5.074 4.556 0.210 0.000 0.353 381 H C -0.645 174.684 175.328 0.001 0.000 1.072 381 H CA -0.616 55.441 56.048 0.014 0.000 1.214 381 H CB 1.995 31.769 29.762 0.020 0.000 1.600 381 H HN -0.107 nan 8.280 nan 0.000 0.527 382 S N 1.311 117.088 115.700 0.128 0.000 2.565 382 S HA 0.567 5.163 4.470 0.209 0.000 0.276 382 S C 0.746 175.453 174.600 0.179 0.000 1.326 382 S CA 0.133 58.400 58.200 0.110 0.000 1.045 382 S CB 1.417 64.717 63.200 0.167 0.000 0.918 382 S HN 0.960 nan 8.310 nan 0.000 0.505 383 G N 0.838 109.765 108.800 0.210 0.000 2.361 383 G HA2 0.248 4.334 3.960 0.209 0.000 0.305 383 G HA3 0.248 4.334 3.960 0.209 0.000 0.305 383 G C -1.994 173.021 174.900 0.192 0.000 1.367 383 G CA -1.178 44.074 45.100 0.254 0.000 0.951 383 G HN 0.502 nan 8.290 nan 0.000 0.615 384 L N 0.443 121.749 121.223 0.138 0.000 2.418 384 L HA 0.464 4.929 4.340 0.209 0.000 0.274 384 L C 0.692 177.432 176.870 -0.217 0.000 1.135 384 L CA -0.108 54.700 54.840 -0.054 0.000 0.870 384 L CB 1.316 43.285 42.059 -0.151 0.000 1.154 384 L HN 0.398 nan 8.230 nan 0.000 0.462 385 V N 4.743 124.510 119.914 -0.245 0.000 2.348 385 V HA 0.136 4.382 4.120 0.209 0.000 0.270 385 V C 0.451 176.319 176.094 -0.377 0.000 1.037 385 V CA -0.349 61.800 62.300 -0.252 0.000 0.872 385 V CB 0.600 32.362 31.823 -0.102 0.000 1.002 385 V HN 0.741 nan 8.190 nan 0.000 0.464 386 H N 2.711 121.539 119.070 -0.403 0.000 2.575 386 H HA 0.534 5.214 4.556 0.207 0.000 0.267 386 H C 1.017 175.828 175.328 -0.862 0.000 0.966 386 H CA 0.762 56.599 56.048 -0.353 0.000 1.165 386 H CB 0.815 30.550 29.762 -0.045 0.000 1.433 386 H HN 0.847 nan 8.280 nan 0.000 0.544 387 G N -0.701 107.106 108.800 -1.654 0.000 2.323 387 G HA2 0.299 4.385 3.960 0.209 0.000 0.291 387 G HA3 0.299 4.385 3.960 0.209 0.000 0.291 387 G C -1.936 172.076 174.900 -1.480 0.000 1.278 387 G CA -1.040 42.927 45.100 -1.888 0.000 0.860 387 G HN 0.040 nan 8.290 nan 0.000 0.504 388 L N 0.465 121.333 121.223 -0.591 0.000 2.346 388 L HA 0.777 5.242 4.340 0.209 0.000 0.276 388 L C 0.511 177.501 176.870 0.201 0.000 1.006 388 L CA -0.966 53.721 54.840 -0.256 0.000 0.817 388 L CB 1.987 43.863 42.059 -0.304 0.000 1.272 388 L HN 0.876 nan 8.230 nan 0.000 0.421 389 A N 2.613 125.498 122.820 0.109 0.000 2.312 389 A HA 0.856 5.302 4.320 0.209 0.000 0.326 389 A C -1.184 176.408 177.584 0.014 0.000 1.172 389 A CA -0.256 51.911 52.037 0.215 0.000 0.821 389 A CB 0.574 19.674 19.000 0.168 0.000 1.166 389 A HN 0.479 nan 8.150 nan 0.000 0.493 390 F N 0.607 120.744 119.950 0.312 0.000 2.520 390 F HA 0.679 5.331 4.527 0.208 0.000 0.322 390 F C -0.042 176.038 175.800 0.466 0.000 1.103 390 F CA -0.263 57.871 58.000 0.223 0.000 0.926 390 F CB 1.619 40.733 39.000 0.191 0.000 1.154 390 F HN 0.887 nan 8.300 nan 0.000 0.453 391 W N 2.497 124.030 121.300 0.389 0.000 3.179 391 W HA 0.846 5.631 4.660 0.209 0.000 0.372 391 W C -2.099 174.627 176.519 0.345 0.000 1.137 391 W CA -1.917 55.592 57.345 0.273 0.000 1.100 391 W CB 0.977 30.484 29.460 0.078 0.000 1.503 391 W HN 0.439 nan 8.180 nan 0.000 0.601 392 F N -0.184 119.983 119.950 0.360 0.000 2.665 392 F HA 0.695 5.347 4.527 0.209 0.000 0.308 392 F C -1.470 174.443 175.800 0.189 0.000 1.112 392 F CA -1.110 56.996 58.000 0.177 0.000 0.972 392 F CB 1.463 40.453 39.000 -0.016 0.000 1.295 392 F HN 0.259 nan 8.300 nan 0.000 0.440 393 D N 1.019 121.673 120.400 0.422 0.000 2.414 393 D HA 0.799 5.565 4.640 0.209 0.000 0.241 393 D C -1.314 175.254 176.300 0.446 0.000 1.008 393 D CA -0.553 53.677 54.000 0.383 0.000 1.001 393 D CB 2.554 43.577 40.800 0.372 0.000 1.277 393 D HN 0.583 nan 8.370 nan 0.000 0.538 394 V N 0.163 120.323 119.914 0.410 0.000 2.789 394 V HA 0.652 4.898 4.120 0.209 0.000 0.300 394 V C -1.339 174.519 176.094 -0.393 0.000 1.184 394 V CA -0.615 61.706 62.300 0.035 0.000 0.930 394 V CB 1.848 33.653 31.823 -0.030 0.000 1.041 394 V HN 0.731 nan 8.190 nan 0.000 0.430 395 A N 5.044 127.362 122.820 -0.837 0.000 2.342 395 A HA 0.917 5.363 4.320 0.209 0.000 0.323 395 A C -1.179 175.780 177.584 -1.041 0.000 1.125 395 A CA -0.356 50.895 52.037 -1.309 0.000 0.785 395 A CB 0.895 18.725 19.000 -1.950 0.000 1.221 395 A HN 0.677 nan 8.150 nan 0.000 0.463 396 F N 2.621 122.128 119.950 -0.738 0.000 2.309 396 F HA 0.364 5.016 4.527 0.209 0.000 0.366 396 F C 0.066 175.494 175.800 -0.621 0.000 1.104 396 F CA -0.219 57.254 58.000 -0.879 0.000 1.179 396 F CB 0.731 39.073 39.000 -1.097 0.000 1.437 396 F HN 0.340 nan 8.300 nan 0.000 0.528 397 I N 3.191 123.612 120.570 -0.248 0.000 2.278 397 I HA 0.320 4.616 4.170 0.209 0.000 0.296 397 I C 0.921 177.173 176.117 0.225 0.000 1.121 397 I CA -0.063 61.215 61.300 -0.037 0.000 1.267 397 I CB -0.058 37.914 38.000 -0.047 0.000 1.447 397 I HN 0.614 nan 8.210 nan 0.000 0.509 398 G N 3.031 111.990 108.800 0.265 0.000 2.613 398 G HA2 0.306 4.391 3.960 0.209 0.000 0.303 398 G HA3 0.306 4.391 3.960 0.209 0.000 0.303 398 G C 0.548 175.529 174.900 0.136 0.000 1.312 398 G CA -0.404 44.904 45.100 0.347 0.000 1.036 398 G HN 0.452 nan 8.290 nan 0.000 0.513 399 S N -0.799 114.941 115.700 0.068 0.000 2.371 399 S HA -0.052 4.544 4.470 0.209 0.000 0.224 399 S C 2.254 176.862 174.600 0.013 0.000 1.029 399 S CA 0.810 59.020 58.200 0.016 0.000 0.978 399 S CB -0.233 62.951 63.200 -0.027 0.000 0.833 399 S HN 0.445 nan 8.310 nan 0.000 0.466 400 I N -0.404 120.171 120.570 0.008 0.000 2.585 400 I HA 0.174 4.470 4.170 0.209 0.000 0.254 400 I C 0.795 176.932 176.117 0.032 0.000 1.129 400 I CA 0.721 62.020 61.300 -0.002 0.000 1.455 400 I CB 0.184 38.151 38.000 -0.056 0.000 1.111 400 I HN 0.207 nan 8.210 nan 0.000 0.433 401 M N -0.649 118.988 119.600 0.060 0.000 2.421 401 M HA 0.308 4.913 4.480 0.209 0.000 0.287 401 M C -1.273 175.057 176.300 0.050 0.000 1.183 401 M CA -0.318 55.016 55.300 0.057 0.000 0.916 401 M CB 2.632 35.265 32.600 0.055 0.000 1.701 401 M HN -0.268 nan 8.290 nan 0.000 0.470 402 T N 2.998 117.562 114.554 0.017 0.000 2.781 402 T HA 0.488 4.964 4.350 0.209 0.000 0.305 402 T C -0.719 173.936 174.700 -0.076 0.000 1.001 402 T CA -0.395 61.666 62.100 -0.064 0.000 0.950 402 T CB 0.403 69.229 68.868 -0.071 0.000 0.955 402 T HN 0.368 nan 8.240 nan 0.000 0.471 403 V N 4.151 123.995 119.914 -0.116 0.000 2.427 403 V HA 0.420 4.666 4.120 0.209 0.000 0.286 403 V C -0.602 175.462 176.094 -0.050 0.000 1.034 403 V CA -1.002 61.274 62.300 -0.041 0.000 0.893 403 V CB 1.302 33.069 31.823 -0.092 0.000 0.982 403 V HN 0.847 nan 8.190 nan 0.000 0.452 404 W N 5.113 126.464 121.300 0.085 0.000 2.429 404 W HA 0.626 5.412 4.660 0.209 0.000 0.314 404 W C -0.465 176.113 176.519 0.098 0.000 1.062 404 W CA -0.563 56.831 57.345 0.082 0.000 1.211 404 W CB 1.703 31.185 29.460 0.037 0.000 1.305 404 W HN 0.391 nan 8.180 nan 0.000 0.476 405 L N 4.719 126.190 121.223 0.414 0.000 2.276 405 L HA 0.587 5.053 4.340 0.209 0.000 0.286 405 L C -0.245 176.789 176.870 0.273 0.000 1.024 405 L CA -0.094 54.934 54.840 0.314 0.000 0.826 405 L CB 1.021 43.294 42.059 0.357 0.000 1.211 405 L HN 0.207 nan 8.230 nan 0.000 0.422 406 S N 2.227 118.021 115.700 0.156 0.000 2.532 406 S HA 0.679 5.274 4.470 0.209 0.000 0.301 406 S C 0.409 174.959 174.600 -0.084 0.000 1.083 406 S CA 0.116 58.338 58.200 0.036 0.000 1.025 406 S CB 1.275 64.459 63.200 -0.027 0.000 1.056 406 S HN 0.821 nan 8.310 nan 0.000 0.494 407 T N 1.232 115.660 114.554 -0.211 0.000 3.331 407 T HA 0.603 5.079 4.350 0.209 0.000 0.282 407 T C 0.387 174.924 174.700 -0.272 0.000 1.010 407 T CA -0.086 61.854 62.100 -0.268 0.000 0.928 407 T CB -0.114 68.470 68.868 -0.473 0.000 1.154 407 T HN 0.768 nan 8.240 nan 0.000 0.516 408 A N 2.500 125.095 122.820 -0.375 0.000 2.448 408 A HA 0.534 4.979 4.320 0.209 0.000 0.239 408 A C -0.998 176.142 177.584 -0.740 0.000 1.080 408 A CA -1.230 50.266 52.037 -0.902 0.000 0.779 408 A CB 0.177 18.707 19.000 -0.783 0.000 1.026 408 A HN 0.307 nan 8.150 nan 0.000 0.499 409 P HA -0.088 nan 4.420 nan 0.000 0.226 409 P C 1.396 178.405 177.300 -0.486 0.000 1.153 409 P CA 1.787 64.458 63.100 -0.714 0.000 0.777 409 P CB -0.183 30.982 31.700 -0.892 0.000 0.794 410 T N -4.052 110.223 114.554 -0.465 0.000 2.951 410 T HA -0.025 4.451 4.350 0.209 0.000 0.268 410 T C 0.887 175.453 174.700 -0.224 0.000 1.073 410 T CA 0.703 62.631 62.100 -0.288 0.000 1.134 410 T CB -0.420 68.301 68.868 -0.246 0.000 0.884 410 T HN 0.021 nan 8.240 nan 0.000 0.479 411 E N 2.173 122.224 120.200 -0.249 0.000 2.312 411 E HA 0.393 4.868 4.350 0.209 0.000 0.259 411 E C -2.472 174.040 176.600 -0.146 0.000 1.122 411 E CA -2.774 53.526 56.400 -0.168 0.000 0.922 411 E CB -0.209 29.399 29.700 -0.152 0.000 1.109 411 E HN 0.175 nan 8.360 nan 0.000 0.442 412 P HA -0.061 nan 4.420 nan 0.000 0.265 412 P C -0.087 177.156 177.300 -0.095 0.000 1.187 412 P CA -0.195 62.863 63.100 -0.070 0.000 0.766 412 P CB 0.242 31.930 31.700 -0.020 0.000 0.820 413 L N 3.538 124.697 121.223 -0.107 0.000 2.514 413 L HA 0.204 4.670 4.340 0.209 0.000 0.280 413 L C 0.680 177.450 176.870 -0.166 0.000 1.223 413 L CA 1.124 55.869 54.840 -0.159 0.000 0.864 413 L CB -0.109 41.860 42.059 -0.149 0.000 1.118 413 L HN 0.617 nan 8.230 nan 0.000 0.494 414 T N 0.150 114.571 114.554 -0.221 0.000 2.883 414 T HA 0.350 4.826 4.350 0.209 0.000 0.284 414 T C 0.904 175.355 174.700 -0.416 0.000 1.041 414 T CA 0.286 62.281 62.100 -0.176 0.000 1.007 414 T CB 0.768 69.658 68.868 0.037 0.000 1.220 414 T HN 0.792 nan 8.240 nan 0.000 0.552 415 H N -1.463 117.379 119.070 -0.380 0.000 2.559 415 H HA 0.169 4.851 4.556 0.209 0.000 0.273 415 H C 1.065 176.206 175.328 -0.313 0.000 1.000 415 H CA 0.527 56.279 56.048 -0.493 0.000 1.195 415 H CB -0.118 29.377 29.762 -0.444 0.000 1.368 415 H HN 0.514 nan 8.280 nan 0.000 0.592 416 W N 0.355 121.426 121.300 -0.382 0.000 2.863 416 W HA 0.134 4.920 4.660 0.209 0.000 0.258 416 W C -0.159 176.574 176.519 0.357 0.000 1.298 416 W CA 0.475 57.859 57.345 0.066 0.000 1.451 416 W CB -0.251 29.240 29.460 0.051 0.000 1.107 416 W HN 0.212 nan 8.180 nan 0.000 0.641 417 Y N -0.867 119.571 120.300 0.231 0.000 2.893 417 Y HA -0.387 4.289 4.550 0.211 0.000 0.458 417 Y C 0.715 176.706 175.900 0.151 0.000 1.197 417 Y CA 0.804 58.968 58.100 0.106 0.000 2.417 417 Y CB -1.421 37.083 38.460 0.073 0.000 1.230 417 Y HN -0.137 nan 8.280 nan 0.000 0.639 418 Q N -0.784 119.214 119.800 0.329 0.000 2.306 418 Q HA 0.780 5.245 4.340 0.209 0.000 0.269 418 Q C -1.348 174.877 176.000 0.376 0.000 1.053 418 Q CA -0.840 55.185 55.803 0.370 0.000 0.879 418 Q CB 2.311 31.250 28.738 0.334 0.000 1.344 418 Q HN 0.374 nan 8.270 nan 0.000 0.464 419 V N 0.855 121.025 119.914 0.427 0.000 2.604 419 V HA 0.620 4.866 4.120 0.209 0.000 0.305 419 V C -0.717 175.589 176.094 0.353 0.000 1.043 419 V CA -0.822 61.648 62.300 0.284 0.000 0.888 419 V CB 1.921 33.870 31.823 0.210 0.000 0.995 419 V HN 0.578 nan 8.190 nan 0.000 0.429 420 R N 2.208 122.827 120.500 0.197 0.000 2.621 420 R HA 0.681 5.147 4.340 0.209 0.000 0.292 420 R C -1.649 174.786 176.300 0.224 0.000 0.969 420 R CA -0.495 55.726 56.100 0.202 0.000 0.887 420 R CB 2.030 32.216 30.300 -0.190 0.000 1.180 420 R HN 0.692 nan 8.270 nan 0.000 0.450 421 C N 4.168 123.700 119.300 0.387 0.000 2.301 421 C HA 0.451 5.036 4.460 0.209 0.000 0.323 421 C C 0.371 175.530 174.990 0.281 0.000 1.265 421 C CA -0.952 58.241 59.018 0.291 0.000 1.503 421 C CB 0.062 27.978 27.740 0.293 0.000 2.195 421 C HN 0.680 nan 8.230 nan 0.000 0.477 422 L N 2.985 124.359 121.223 0.252 0.000 2.436 422 L HA 0.400 4.865 4.340 0.209 0.000 0.265 422 L C 0.026 177.097 176.870 0.336 0.000 1.168 422 L CA -0.140 54.857 54.840 0.261 0.000 0.815 422 L CB 0.253 42.457 42.059 0.242 0.000 1.109 422 L HN 0.456 nan 8.230 nan 0.000 0.462 423 F N 0.511 120.661 119.950 0.333 0.000 2.406 423 F HA 0.145 4.796 4.527 0.207 0.000 0.327 423 F C 1.506 177.599 175.800 0.488 0.000 1.153 423 F CA -0.561 57.623 58.000 0.307 0.000 1.218 423 F CB 0.382 39.482 39.000 0.166 0.000 1.215 423 F HN 0.523 nan 8.300 nan 0.000 0.570 424 Q N 0.372 120.470 119.800 0.497 0.000 2.119 424 Q HA -0.033 4.432 4.340 0.209 0.000 0.201 424 Q C -0.197 176.013 176.000 0.349 0.000 0.972 424 Q CA 1.206 57.127 55.803 0.197 0.000 0.847 424 Q CB -0.026 28.725 28.738 0.021 0.000 0.903 424 Q HN 0.529 nan 8.270 nan 0.000 0.433 425 S N 1.051 116.949 115.700 0.329 0.000 2.557 425 S HA 0.434 5.029 4.470 0.209 0.000 0.291 425 S C -2.659 172.037 174.600 0.161 0.000 1.116 425 S CA -1.440 56.904 58.200 0.240 0.000 0.992 425 S CB 1.995 65.252 63.200 0.095 0.000 1.028 425 S HN -0.077 nan 8.310 nan 0.000 0.484 426 P HA 0.337 nan 4.420 nan 0.000 0.271 426 P C -1.281 175.968 177.300 -0.085 0.000 1.216 426 P CA -0.512 62.478 63.100 -0.183 0.000 0.771 426 P CB 0.139 31.546 31.700 -0.490 0.000 0.864 427 L N 2.084 123.281 121.223 -0.044 0.000 2.341 427 L HA 0.602 5.068 4.340 0.209 0.000 0.278 427 L C -0.203 176.670 176.870 0.004 0.000 1.005 427 L CA -0.938 53.890 54.840 -0.019 0.000 0.818 427 L CB 0.439 42.470 42.059 -0.048 0.000 1.259 427 L HN 0.160 nan 8.230 nan 0.000 0.418 428 F N 2.823 122.727 119.950 -0.078 0.000 2.467 428 F HA 0.716 5.368 4.527 0.209 0.000 0.362 428 F C 0.148 175.930 175.800 -0.031 0.000 1.090 428 F CA -0.485 57.479 58.000 -0.060 0.000 1.202 428 F CB 0.446 39.417 39.000 -0.049 0.000 1.113 428 F HN 0.786 nan 8.300 nan 0.000 0.541 429 A N 6.412 128.745 122.820 -0.812 0.000 2.365 429 A HA 0.636 5.082 4.320 0.209 0.000 0.318 429 A C -0.807 176.198 177.584 -0.964 0.000 1.091 429 A CA -1.046 50.498 52.037 -0.822 0.000 0.763 429 A CB 0.941 19.748 19.000 -0.322 0.000 1.248 429 A HN 0.806 nan 8.150 nan 0.000 0.442 430 K N 1.237 121.194 120.400 -0.737 0.000 2.118 430 K HA 0.574 5.019 4.320 0.209 0.000 0.264 430 K C 0.307 176.822 176.600 -0.142 0.000 1.000 430 K CA -0.137 55.973 56.287 -0.296 0.000 0.929 430 K CB 1.378 33.807 32.500 -0.118 0.000 1.021 430 K HN 0.828 nan 8.250 nan 0.000 0.463 431 A N 1.215 124.006 122.820 -0.049 0.000 2.546 431 A HA 0.381 4.827 4.320 0.209 0.000 0.243 431 A C 1.232 178.807 177.584 -0.016 0.000 1.063 431 A CA 0.892 52.913 52.037 -0.026 0.000 0.757 431 A CB -0.834 18.146 19.000 -0.033 0.000 0.991 431 A HN 0.920 nan 8.150 nan 0.000 0.503 432 G N 2.133 110.937 108.800 0.007 0.000 2.213 432 G HA2 -0.189 3.897 3.960 0.209 0.000 0.236 432 G HA3 -0.189 3.897 3.960 0.209 0.000 0.236 432 G C 0.086 175.002 174.900 0.027 0.000 0.991 432 G CA 0.328 45.447 45.100 0.032 0.000 0.629 432 G HN 0.795 nan 8.290 nan 0.000 0.517 433 D N 0.609 120.999 120.400 -0.016 0.000 2.384 433 D HA 0.555 5.320 4.640 0.209 0.000 0.244 433 D C 0.391 176.672 176.300 -0.031 0.000 1.251 433 D CA 0.778 54.755 54.000 -0.039 0.000 0.961 433 D CB 0.665 41.407 40.800 -0.097 0.000 1.116 433 D HN 0.066 nan 8.370 nan 0.000 0.484 434 T N 0.969 115.491 114.554 -0.053 0.000 2.812 434 T HA 0.382 4.858 4.350 0.209 0.000 0.282 434 T C -0.680 174.009 174.700 -0.019 0.000 0.990 434 T CA -0.545 61.507 62.100 -0.080 0.000 0.960 434 T CB 0.885 69.656 68.868 -0.160 0.000 0.948 434 T HN 0.062 nan 8.240 nan 0.000 0.438 435 L N 5.005 126.274 121.223 0.077 0.000 2.264 435 L HA 0.612 5.078 4.340 0.209 0.000 0.287 435 L C 0.259 177.253 176.870 0.206 0.000 1.039 435 L CA 0.037 54.983 54.840 0.178 0.000 0.829 435 L CB 0.419 42.665 42.059 0.311 0.000 1.211 435 L HN 0.706 nan 8.230 nan 0.000 0.427 436 S N 2.966 118.705 115.700 0.066 0.000 2.664 436 S HA 1.053 5.649 4.470 0.209 0.000 0.304 436 S C -0.127 174.302 174.600 -0.285 0.000 1.099 436 S CA 0.012 58.151 58.200 -0.101 0.000 1.003 436 S CB 2.056 65.148 63.200 -0.181 0.000 1.092 436 S HN 1.087 nan 8.310 nan 0.000 0.525 437 G N 0.255 108.481 108.800 -0.956 0.000 2.336 437 G HA2 0.494 4.579 3.960 0.209 0.000 0.286 437 G HA3 0.494 4.579 3.960 0.209 0.000 0.286 437 G C -0.910 173.066 174.900 -1.541 0.000 1.269 437 G CA -0.064 44.415 45.100 -1.036 0.000 0.873 437 G HN 1.658 nan 8.290 nan 0.000 0.494 438 T N -2.962 111.081 114.554 -0.853 0.000 2.912 438 T HA 0.557 5.032 4.350 0.209 0.000 0.299 438 T C -0.755 174.038 174.700 0.155 0.000 1.052 438 T CA -0.416 61.447 62.100 -0.394 0.000 0.996 438 T CB 1.411 70.152 68.868 -0.211 0.000 1.070 438 T HN 1.530 nan 8.240 nan 0.000 0.465 439 C N 4.442 123.952 119.300 0.349 0.000 2.307 439 C HA 0.788 5.374 4.460 0.209 0.000 0.340 439 C C -0.356 174.696 174.990 0.103 0.000 1.275 439 C CA -0.662 58.548 59.018 0.319 0.000 1.811 439 C CB -1.006 26.989 27.740 0.425 0.000 2.372 439 C HN 0.907 nan 8.230 nan 0.000 0.531 440 L N 7.405 128.670 121.223 0.071 0.000 2.319 440 L HA 0.680 5.145 4.340 0.209 0.000 0.281 440 L C -1.111 175.754 176.870 -0.009 0.000 1.005 440 L CA -0.238 54.600 54.840 -0.002 0.000 0.828 440 L CB 1.300 43.362 42.059 0.006 0.000 1.227 440 L HN 0.526 nan 8.230 nan 0.000 0.415 441 L N 6.816 127.991 121.223 -0.079 0.000 2.280 441 L HA 0.509 4.975 4.340 0.209 0.000 0.287 441 L C -0.388 176.540 176.870 0.098 0.000 1.023 441 L CA -0.058 54.742 54.840 -0.067 0.000 0.819 441 L CB 1.233 43.045 42.059 -0.412 0.000 1.212 441 L HN 0.473 nan 8.230 nan 0.000 0.420 442 I N 3.263 123.964 120.570 0.219 0.000 2.354 442 I HA 0.431 4.727 4.170 0.209 0.000 0.286 442 I C 0.544 176.745 176.117 0.140 0.000 1.007 442 I CA -0.779 60.627 61.300 0.176 0.000 1.167 442 I CB 1.604 39.650 38.000 0.078 0.000 1.320 442 I HN 0.691 nan 8.210 nan 0.000 0.458 443 A N 5.695 128.531 122.820 0.028 0.000 2.563 443 A HA 0.092 4.537 4.320 0.209 0.000 0.256 443 A C 0.150 177.605 177.584 -0.216 0.000 1.056 443 A CA 0.122 51.915 52.037 -0.406 0.000 0.775 443 A CB -0.572 18.273 19.000 -0.259 0.000 0.973 443 A HN 0.845 nan 8.150 nan 0.000 0.516 444 N N 2.142 120.678 118.700 -0.272 0.000 2.485 444 N HA 0.611 5.477 4.740 0.209 0.000 0.280 444 N C 0.918 176.347 175.510 -0.135 0.000 1.205 444 N CA -0.141 52.825 53.050 -0.141 0.000 0.959 444 N CB 0.695 39.125 38.487 -0.096 0.000 1.206 444 N HN 0.431 nan 8.380 nan 0.000 0.545 445 K N -0.324 120.025 120.400 -0.085 0.000 2.059 445 K HA -0.134 4.312 4.320 0.209 0.000 0.212 445 K C 1.959 178.501 176.600 -0.097 0.000 1.050 445 K CA 2.447 58.690 56.287 -0.073 0.000 0.927 445 K CB -1.813 30.659 32.500 -0.047 0.000 0.714 445 K HN 0.872 nan 8.250 nan 0.000 0.447 446 R N 0.919 121.358 120.500 -0.101 0.000 4.464 446 R HA 0.259 4.724 4.340 0.209 0.000 0.229 446 R C 0.812 177.007 176.300 -0.174 0.000 1.916 446 R CA 0.604 56.636 56.100 -0.114 0.000 1.601 446 R CB -1.565 28.691 30.300 -0.073 0.000 1.315 446 R HN 0.693 nan 8.270 nan 0.000 0.725 447 Q N -1.005 118.664 119.800 -0.219 0.000 2.461 447 Q HA -0.209 4.257 4.340 0.209 0.000 0.264 447 Q C 0.473 176.327 176.000 -0.244 0.000 1.085 447 Q CA 1.498 57.131 55.803 -0.283 0.000 1.006 447 Q CB -2.285 26.175 28.738 -0.463 0.000 1.437 447 Q HN 0.682 nan 8.270 nan 0.000 0.514 448 S N -2.262 113.290 115.700 -0.246 0.000 3.331 448 S HA 0.825 5.421 4.470 0.209 0.000 0.316 448 S C -1.666 172.686 174.600 -0.414 0.000 1.104 448 S CA -0.688 57.407 58.200 -0.175 0.000 0.977 448 S CB 0.981 64.163 63.200 -0.029 0.000 1.370 448 S HN 0.212 nan 8.310 nan 0.000 0.731 449 Y N 0.906 121.207 120.300 0.001 0.000 2.492 449 Y HA 0.400 5.075 4.550 0.209 0.000 0.346 449 Y C -0.760 175.135 175.900 -0.009 0.000 0.997 449 Y CA -0.906 57.188 58.100 -0.010 0.000 1.025 449 Y CB 1.541 39.993 38.460 -0.013 0.000 1.263 449 Y HN 0.505 nan 8.280 nan 0.000 0.454 450 D N 4.049 124.531 120.400 0.136 0.000 2.295 450 D HA 0.356 5.121 4.640 0.209 0.000 0.248 450 D C -0.449 175.911 176.300 0.100 0.000 1.154 450 D CA 0.122 54.176 54.000 0.090 0.000 0.857 450 D CB 1.432 42.265 40.800 0.054 0.000 1.117 450 D HN 0.400 nan 8.370 nan 0.000 0.468 451 I N 1.266 121.881 120.570 0.075 0.000 2.336 451 I HA 0.128 4.424 4.170 0.209 0.000 0.292 451 I C 0.544 176.711 176.117 0.084 0.000 0.991 451 I CA -0.401 60.934 61.300 0.059 0.000 1.227 451 I CB 1.514 39.522 38.000 0.014 0.000 1.366 451 I HN 0.063 nan 8.210 nan 0.000 0.466 452 S N 7.298 123.053 115.700 0.091 0.000 2.498 452 S HA 0.664 5.260 4.470 0.209 0.000 0.317 452 S C -0.680 174.017 174.600 0.162 0.000 1.090 452 S CA -0.488 57.776 58.200 0.106 0.000 1.089 452 S CB 0.577 63.818 63.200 0.069 0.000 0.997 452 S HN 0.466 nan 8.310 nan 0.000 0.470 453 I N 5.042 125.736 120.570 0.207 0.000 2.439 453 I HA 0.474 4.770 4.170 0.209 0.000 0.285 453 I C -1.163 175.105 176.117 0.253 0.000 1.021 453 I CA -0.654 60.836 61.300 0.317 0.000 1.091 453 I CB 2.003 40.255 38.000 0.420 0.000 1.242 453 I HN 0.309 nan 8.210 nan 0.000 0.439 454 V N 5.790 125.844 119.914 0.232 0.000 2.569 454 V HA 0.799 5.044 4.120 0.209 0.000 0.301 454 V C -0.409 175.741 176.094 0.094 0.000 1.044 454 V CA -0.360 61.987 62.300 0.077 0.000 0.874 454 V CB 1.759 33.581 31.823 -0.002 0.000 1.002 454 V HN 0.794 nan 8.190 nan 0.000 0.424 455 A N 4.969 127.770 122.820 -0.033 0.000 2.515 455 A HA 0.963 5.409 4.320 0.209 0.000 0.298 455 A C -1.028 176.485 177.584 -0.118 0.000 1.059 455 A CA -0.686 51.364 52.037 0.023 0.000 0.698 455 A CB 2.203 21.280 19.000 0.130 0.000 1.289 455 A HN 0.936 nan 8.150 nan 0.000 0.404 456 Q N 0.472 120.241 119.800 -0.051 0.000 2.315 456 Q HA 0.645 5.111 4.340 0.209 0.000 0.273 456 Q C -1.618 174.361 176.000 -0.035 0.000 1.053 456 Q CA -0.923 54.836 55.803 -0.072 0.000 0.817 456 Q CB 1.826 30.516 28.738 -0.080 0.000 1.326 456 Q HN 0.415 nan 8.270 nan 0.000 0.423 457 V N 3.668 123.555 119.914 -0.046 0.000 2.415 457 V HA -0.024 4.222 4.120 0.209 0.000 0.267 457 V C 0.399 176.465 176.094 -0.047 0.000 1.042 457 V CA 0.111 62.383 62.300 -0.045 0.000 1.000 457 V CB 0.552 32.332 31.823 -0.072 0.000 1.015 457 V HN 0.871 nan 8.190 nan 0.000 0.478 458 D N 3.351 123.724 120.400 -0.045 0.000 2.104 458 D HA -0.163 4.603 4.640 0.209 0.000 0.194 458 D C 1.978 178.255 176.300 -0.038 0.000 0.994 458 D CA 1.407 55.380 54.000 -0.046 0.000 0.830 458 D CB 0.155 40.925 40.800 -0.050 0.000 0.959 458 D HN 0.618 nan 8.370 nan 0.000 0.452 459 Q N -0.655 119.122 119.800 -0.038 0.000 2.291 459 Q HA -0.035 4.431 4.340 0.209 0.000 0.205 459 Q C 1.926 177.915 176.000 -0.018 0.000 0.970 459 Q CA 1.473 57.260 55.803 -0.027 0.000 0.876 459 Q CB -0.076 28.644 28.738 -0.029 0.000 0.935 459 Q HN 0.460 nan 8.270 nan 0.000 0.455 460 T N -6.496 108.045 114.554 -0.022 0.000 2.959 460 T HA 0.377 4.853 4.350 0.209 0.000 0.254 460 T C 1.505 176.199 174.700 -0.009 0.000 1.003 460 T CA 0.393 62.490 62.100 -0.004 0.000 0.950 460 T CB 0.658 69.534 68.868 0.012 0.000 1.090 460 T HN 0.277 nan 8.240 nan 0.000 0.503 461 G N 1.508 110.294 108.800 -0.023 0.000 2.212 461 G HA2 -0.299 3.787 3.960 0.209 0.000 0.266 461 G HA3 -0.299 3.787 3.960 0.209 0.000 0.266 461 G C 0.320 175.200 174.900 -0.033 0.000 0.978 461 G CA 0.265 45.348 45.100 -0.029 0.000 0.632 461 G HN 0.766 nan 8.290 nan 0.000 0.537 462 S N 0.436 116.119 115.700 -0.027 0.000 2.552 462 S HA 0.432 5.028 4.470 0.209 0.000 0.289 462 S C 0.248 174.810 174.600 -0.063 0.000 1.304 462 S CA 0.824 59.004 58.200 -0.033 0.000 1.063 462 S CB 1.364 64.557 63.200 -0.012 0.000 0.848 462 S HN 0.659 nan 8.310 nan 0.000 0.499 463 K N 1.292 121.645 120.400 -0.078 0.000 2.535 463 K HA 0.519 4.965 4.320 0.209 0.000 0.251 463 K C -1.144 175.370 176.600 -0.144 0.000 0.942 463 K CA -0.340 55.880 56.287 -0.111 0.000 0.798 463 K CB 1.672 34.124 32.500 -0.081 0.000 1.267 463 K HN 0.570 nan 8.250 nan 0.000 0.434 464 S N 0.938 116.491 115.700 -0.245 0.000 2.685 464 S HA 0.756 5.352 4.470 0.209 0.000 0.282 464 S C -1.840 172.590 174.600 -0.283 0.000 1.159 464 S CA -0.446 57.592 58.200 -0.270 0.000 0.833 464 S CB 1.639 64.635 63.200 -0.340 0.000 1.151 464 S HN 0.765 nan 8.310 nan 0.000 0.485 465 S N 1.757 117.377 115.700 -0.133 0.000 2.565 465 S HA 0.777 5.373 4.470 0.209 0.000 0.269 465 S C -1.528 173.156 174.600 0.140 0.000 1.153 465 S CA -0.791 57.410 58.200 0.001 0.000 0.835 465 S CB 1.744 64.947 63.200 0.006 0.000 1.122 465 S HN 0.692 nan 8.310 nan 0.000 0.462 466 N N -0.110 118.716 118.700 0.209 0.000 2.405 466 N HA 0.536 5.402 4.740 0.209 0.000 0.274 466 N C -2.108 173.508 175.510 0.177 0.000 1.170 466 N CA -0.528 52.656 53.050 0.224 0.000 0.848 466 N CB 1.772 40.463 38.487 0.340 0.000 1.629 466 N HN 0.798 nan 8.380 nan 0.000 0.481 467 L N 2.803 124.110 121.223 0.141 0.000 2.325 467 L HA 0.598 5.063 4.340 0.209 0.000 0.281 467 L C -0.830 176.104 176.870 0.107 0.000 1.004 467 L CA -0.568 54.336 54.840 0.106 0.000 0.823 467 L CB 0.940 43.042 42.059 0.072 0.000 1.236 467 L HN 0.379 nan 8.230 nan 0.000 0.415 468 L N 1.981 123.260 121.223 0.094 0.000 2.350 468 L HA 0.545 5.011 4.340 0.209 0.000 0.260 468 L C -1.206 175.696 176.870 0.053 0.000 1.015 468 L CA -0.833 54.052 54.840 0.076 0.000 0.821 468 L CB 2.412 44.517 42.059 0.078 0.000 1.370 468 L HN 0.409 nan 8.230 nan 0.000 0.416 469 D N 1.002 121.426 120.400 0.039 0.000 2.414 469 D HA 0.248 5.014 4.640 0.209 0.000 0.232 469 D C 0.359 176.679 176.300 0.032 0.000 1.070 469 D CA -0.465 53.555 54.000 0.034 0.000 0.839 469 D CB 1.638 42.450 40.800 0.021 0.000 1.079 469 D HN 0.365 nan 8.370 nan 0.000 0.521 470 L N 4.164 125.419 121.223 0.053 0.000 2.362 470 L HA 0.010 4.476 4.340 0.209 0.000 0.219 470 L C 1.861 178.777 176.870 0.078 0.000 1.134 470 L CA 1.375 56.255 54.840 0.067 0.000 0.807 470 L CB -0.364 41.770 42.059 0.124 0.000 0.927 470 L HN 0.291 nan 8.230 nan 0.000 0.447 471 K N 0.976 121.409 120.400 0.056 0.000 2.032 471 K HA -0.170 4.276 4.320 0.209 0.000 0.209 471 K C 0.696 177.322 176.600 0.043 0.000 1.048 471 K CA 1.514 57.828 56.287 0.045 0.000 0.927 471 K CB -0.399 32.107 32.500 0.011 0.000 0.712 471 K HN 0.531 nan 8.250 nan 0.000 0.441 472 N N 0.629 119.340 118.700 0.018 0.000 2.816 472 N HA 0.267 5.132 4.740 0.209 0.000 0.236 472 N C -2.888 172.590 175.510 -0.054 0.000 1.076 472 N CA -1.940 51.110 53.050 0.000 0.000 0.902 472 N CB 1.351 39.849 38.487 0.019 0.000 1.149 472 N HN -0.087 nan 8.380 nan 0.000 0.506 473 P HA 0.290 nan 4.420 nan 0.000 0.283 473 P C -1.294 175.782 177.300 -0.372 0.000 1.271 473 P CA -0.577 62.348 63.100 -0.292 0.000 0.841 473 P CB 0.848 32.259 31.700 -0.482 0.000 1.122 474 F N 1.363 121.067 119.950 -0.411 0.000 2.385 474 F HA 0.457 5.113 4.527 0.215 0.000 0.360 474 F C -0.596 174.988 175.800 -0.360 0.000 1.122 474 F CA -0.929 56.885 58.000 -0.310 0.000 1.090 474 F CB 0.238 39.151 39.000 -0.144 0.000 1.150 474 F HN 0.067 nan 8.300 nan 0.000 0.472 475 F N 6.818 126.426 119.950 -0.570 0.000 2.566 475 F HA 0.266 4.920 4.527 0.211 0.000 0.349 475 F C 1.445 176.781 175.800 -0.773 0.000 1.245 475 F CA -0.175 57.510 58.000 -0.526 0.000 1.169 475 F CB 0.336 39.151 39.000 -0.309 0.000 1.470 475 F HN 0.555 nan 8.300 nan 0.000 0.634 476 R N 2.439 122.625 120.500 -0.524 0.000 2.313 476 R HA -0.007 4.459 4.340 0.209 0.000 0.199 476 R C 0.765 176.973 176.300 -0.153 0.000 0.958 476 R CA -0.180 55.681 56.100 -0.398 0.000 1.047 476 R CB -0.104 30.147 30.300 -0.082 0.000 0.955 476 R HN 0.617 nan 8.270 nan 0.000 0.481 477 Y N 0.000 120.139 120.300 -0.269 0.000 2.660 477 Y HA 0.000 4.675 4.550 0.209 0.000 0.201 477 Y CA 0.000 57.964 58.100 -0.227 0.000 1.940 477 Y CB 0.000 38.240 38.460 -0.366 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758