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 3e88_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIIAKDEVA DATA SEQUENCE HTVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LCKEGISDGA TMKXFCGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDDEFTA DATA SEQUENCE QSITIXXXXX XXXXXXXXXX QRTHFPQFDY SASIR 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.512 176.600 -0.147 0.000 0.988 146 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 146 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 147 V N 3.061 122.834 119.914 -0.235 0.000 2.607 147 V HA 0.505 4.625 4.120 -0.002 0.000 0.289 147 V C 0.441 176.151 176.094 -0.640 0.000 1.053 147 V CA -0.021 61.978 62.300 -0.501 0.000 0.996 147 V CB 1.192 32.573 31.823 -0.737 0.000 0.995 147 V HN 0.971 nan 8.190 nan 0.000 0.476 148 T N 1.162 115.369 114.554 -0.578 0.000 2.831 148 T HA 0.502 4.851 4.350 -0.002 0.000 0.287 148 T C 0.602 175.215 174.700 -0.146 0.000 1.070 148 T CA -0.767 61.142 62.100 -0.317 0.000 1.010 148 T CB 1.545 70.355 68.868 -0.097 0.000 1.264 148 T HN 0.295 nan 8.240 nan 0.000 0.532 149 M N 1.933 121.632 119.600 0.165 0.000 2.086 149 M HA 0.005 4.485 4.480 -0.002 0.000 0.261 149 M C 1.708 178.242 176.300 0.390 0.000 1.067 149 M CA 1.778 57.305 55.300 0.379 0.000 1.116 149 M CB -0.666 32.104 32.600 0.284 0.000 1.348 149 M HN 0.810 nan 8.290 nan 0.000 0.407 150 N N -0.950 117.867 118.700 0.194 0.000 2.485 150 N HA -0.088 4.651 4.740 -0.002 0.000 0.199 150 N C -0.064 175.455 175.510 0.015 0.000 1.236 150 N CA 0.581 53.721 53.050 0.151 0.000 0.852 150 N CB -0.821 37.713 38.487 0.079 0.000 1.018 150 N HN 0.367 nan 8.380 nan 0.000 0.457 151 D N -0.435 119.907 120.400 -0.096 0.000 2.340 151 D HA 0.090 4.729 4.640 -0.002 0.000 0.220 151 D C -0.571 175.281 176.300 -0.747 0.000 1.039 151 D CA 0.386 54.105 54.000 -0.469 0.000 0.866 151 D CB 0.098 40.449 40.800 -0.748 0.000 0.913 151 D HN 0.253 nan 8.370 nan 0.000 0.523 152 F N 0.571 120.476 119.950 -0.075 0.000 2.576 152 F HA 0.264 4.790 4.527 -0.001 0.000 0.313 152 F C 0.400 176.063 175.800 -0.229 0.000 1.078 152 F CA -1.241 56.639 58.000 -0.201 0.000 0.921 152 F CB 1.610 40.392 39.000 -0.362 0.000 1.232 152 F HN -0.383 nan 8.300 nan 0.000 0.459 153 D N 0.796 121.170 120.400 -0.044 0.000 2.264 153 D HA 0.201 4.840 4.640 -0.002 0.000 0.249 153 D C -1.167 175.013 176.300 -0.201 0.000 1.070 153 D CA 0.082 54.077 54.000 -0.009 0.000 0.912 153 D CB 1.327 42.145 40.800 0.030 0.000 1.193 153 D HN 0.342 nan 8.370 nan 0.000 0.427 154 Y N 0.956 121.321 120.300 0.108 0.000 2.328 154 Y HA 0.246 4.795 4.550 -0.002 0.000 0.333 154 Y C 0.909 176.845 175.900 0.059 0.000 0.958 154 Y CA -0.498 57.651 58.100 0.082 0.000 1.167 154 Y CB 1.337 39.841 38.460 0.073 0.000 1.151 154 Y HN 0.175 nan 8.280 nan 0.000 0.470 155 L N 1.618 122.918 121.223 0.129 0.000 2.453 155 L HA 0.382 4.721 4.340 -0.002 0.000 0.190 155 L C 0.025 176.927 176.870 0.052 0.000 1.093 155 L CA 0.313 55.199 54.840 0.076 0.000 0.834 155 L CB 0.357 42.439 42.059 0.039 0.000 1.090 155 L HN 0.318 nan 8.230 nan 0.000 0.489 156 K N 0.568 120.978 120.400 0.017 0.000 2.523 156 K HA 0.408 4.727 4.320 -0.002 0.000 0.257 156 K C -1.644 174.956 176.600 0.001 0.000 0.932 156 K CA -0.835 55.456 56.287 0.006 0.000 0.812 156 K CB 3.113 35.591 32.500 -0.037 0.000 1.326 156 K HN -0.174 nan 8.250 nan 0.000 0.433 157 L N 3.972 125.222 121.223 0.044 0.000 2.361 157 L HA 0.167 4.506 4.340 -0.002 0.000 0.278 157 L C 0.293 177.179 176.870 0.027 0.000 1.113 157 L CA 0.426 55.303 54.840 0.062 0.000 0.849 157 L CB 0.170 42.310 42.059 0.135 0.000 1.155 157 L HN 0.728 nan 8.230 nan 0.000 0.452 158 L N 4.450 125.619 121.223 -0.089 0.000 2.253 158 L HA 0.417 4.756 4.340 -0.002 0.000 0.205 158 L C 1.033 177.784 176.870 -0.199 0.000 1.078 158 L CA 0.461 55.160 54.840 -0.235 0.000 0.805 158 L CB -0.287 41.501 42.059 -0.451 0.000 0.963 158 L HN 0.776 nan 8.230 nan 0.000 0.459 159 G N -0.328 108.306 108.800 -0.278 0.000 2.718 159 G HA2 0.471 4.430 3.960 -0.002 0.000 0.295 159 G HA3 0.471 4.430 3.960 -0.002 0.000 0.295 159 G C -1.831 172.889 174.900 -0.300 0.000 1.421 159 G CA -0.364 44.358 45.100 -0.630 0.000 0.902 159 G HN -0.229 nan 8.290 nan 0.000 0.501 160 K N -0.157 120.086 120.400 -0.261 0.000 2.422 160 K HA 0.729 5.048 4.320 -0.002 0.000 0.251 160 K C -0.154 176.506 176.600 0.100 0.000 0.933 160 K CA -0.635 55.699 56.287 0.077 0.000 0.798 160 K CB 2.409 35.083 32.500 0.291 0.000 1.238 160 K HN 0.778 nan 8.250 nan 0.000 0.428 161 G N -0.167 108.702 108.800 0.115 0.000 3.042 161 G HA2 0.251 4.210 3.960 -0.002 0.000 0.278 161 G HA3 0.251 4.210 3.960 -0.002 0.000 0.278 161 G C 0.126 175.127 174.900 0.169 0.000 1.371 161 G CA -0.393 44.796 45.100 0.148 0.000 1.009 161 G HN 0.514 nan 8.290 nan 0.000 0.523 162 T N 0.064 114.743 114.554 0.208 0.000 3.081 162 T HA 0.111 4.460 4.350 -0.002 0.000 0.255 162 T C 1.530 176.253 174.700 0.039 0.000 1.113 162 T CA 0.752 62.917 62.100 0.109 0.000 1.082 162 T CB -0.125 68.778 68.868 0.059 0.000 0.939 162 T HN 0.303 nan 8.240 nan 0.000 0.506 163 F N 1.233 121.202 119.950 0.031 0.000 2.446 163 F HA 0.428 4.954 4.527 -0.002 0.000 0.292 163 F C 1.828 177.640 175.800 0.020 0.000 1.096 163 F CA 0.333 58.349 58.000 0.027 0.000 1.438 163 F CB 0.342 39.361 39.000 0.032 0.000 1.107 163 F HN 0.328 nan 8.300 nan 0.000 0.546 164 G N -0.258 108.672 108.800 0.217 0.000 2.512 164 G HA2 0.401 4.360 3.960 -0.002 0.000 0.186 164 G HA3 0.401 4.360 3.960 -0.002 0.000 0.186 164 G C -1.623 173.339 174.900 0.103 0.000 1.189 164 G CA -0.726 44.449 45.100 0.124 0.000 0.994 164 G HN 0.034 nan 8.290 nan 0.000 0.506 165 K N -1.302 119.146 120.400 0.079 0.000 2.555 165 K HA 0.757 5.076 4.320 -0.002 0.000 0.279 165 K C -1.828 174.803 176.600 0.052 0.000 0.986 165 K CA -0.889 55.436 56.287 0.063 0.000 0.880 165 K CB 2.343 34.885 32.500 0.069 0.000 1.474 165 K HN 0.502 nan 8.250 nan 0.000 0.433 166 V N 2.124 122.055 119.914 0.027 0.000 2.540 166 V HA 0.546 4.665 4.120 -0.002 0.000 0.302 166 V C -0.594 175.510 176.094 0.017 0.000 1.035 166 V CA -0.699 61.617 62.300 0.027 0.000 0.873 166 V CB 1.381 33.210 31.823 0.010 0.000 0.992 166 V HN 0.655 nan 8.190 nan 0.000 0.428 167 I N 4.318 124.910 120.570 0.037 0.000 2.647 167 I HA 0.375 4.544 4.170 -0.002 0.000 0.295 167 I C -0.907 175.195 176.117 -0.025 0.000 1.078 167 I CA -0.967 60.352 61.300 0.032 0.000 1.048 167 I CB 2.302 40.389 38.000 0.144 0.000 1.239 167 I HN 0.427 nan 8.210 nan 0.000 0.421 168 L N 7.898 129.058 121.223 -0.106 0.000 2.418 168 L HA 0.406 4.745 4.340 -0.002 0.000 0.274 168 L C -0.292 176.519 176.870 -0.099 0.000 1.135 168 L CA 0.277 54.992 54.840 -0.208 0.000 0.870 168 L CB 0.699 42.538 42.059 -0.368 0.000 1.154 168 L HN 0.414 nan 8.230 nan 0.000 0.462 169 V N 3.129 123.002 119.914 -0.068 0.000 2.914 169 V HA 0.694 4.813 4.120 -0.002 0.000 0.314 169 V C -0.474 175.669 176.094 0.081 0.000 1.084 169 V CA -1.088 61.173 62.300 -0.066 0.000 0.963 169 V CB 1.794 33.474 31.823 -0.238 0.000 1.025 169 V HN 0.866 nan 8.190 nan 0.000 0.432 170 R N 1.736 122.259 120.500 0.037 0.000 2.338 170 R HA 0.432 4.771 4.340 -0.002 0.000 0.317 170 R C -0.134 176.206 176.300 0.065 0.000 0.968 170 R CA -0.403 55.640 56.100 -0.095 0.000 0.849 170 R CB 1.413 31.555 30.300 -0.263 0.000 1.128 170 R HN 1.014 nan 8.270 nan 0.000 0.448 171 E N 3.883 124.173 120.200 0.149 0.000 2.265 171 E HA -0.025 4.324 4.350 -0.002 0.000 0.272 171 E C 0.099 176.621 176.600 -0.132 0.000 1.067 171 E CA 0.051 56.478 56.400 0.045 0.000 0.900 171 E CB 0.828 30.666 29.700 0.231 0.000 1.017 171 E HN 0.571 nan 8.360 nan 0.000 0.431 172 K N 3.150 123.410 120.400 -0.232 0.000 2.032 172 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 172 K C 1.757 178.273 176.600 -0.141 0.000 1.048 172 K CA 1.499 57.683 56.287 -0.171 0.000 0.927 172 K CB -0.076 32.317 32.500 -0.178 0.000 0.712 172 K HN 0.559 nan 8.250 nan 0.000 0.441 173 A N 0.806 123.527 122.820 -0.165 0.000 2.119 173 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 173 A C 1.956 179.501 177.584 -0.063 0.000 1.153 173 A CA 1.830 53.799 52.037 -0.113 0.000 0.692 173 A CB -0.420 18.500 19.000 -0.132 0.000 0.799 173 A HN 0.505 nan 8.150 nan 0.000 0.458 174 T N -6.732 107.793 114.554 -0.048 0.000 2.954 174 T HA 0.422 4.771 4.350 -0.002 0.000 0.252 174 T C 1.440 176.113 174.700 -0.045 0.000 0.983 174 T CA 1.068 63.158 62.100 -0.015 0.000 0.941 174 T CB 0.213 69.110 68.868 0.048 0.000 1.141 174 T HN 1.606 nan 8.240 nan 0.000 0.500 175 G N 1.954 110.696 108.800 -0.096 0.000 2.162 175 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 175 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 175 G C 0.116 174.822 174.900 -0.324 0.000 0.976 175 G CA 0.079 45.072 45.100 -0.179 0.000 0.655 175 G HN 0.708 nan 8.290 nan 0.000 0.533 176 R N -0.863 119.507 120.500 -0.215 0.000 2.500 176 R HA 0.581 4.920 4.340 -0.002 0.000 0.277 176 R C -0.511 175.565 176.300 -0.374 0.000 1.026 176 R CA -0.574 55.381 56.100 -0.242 0.000 1.058 176 R CB 0.622 30.873 30.300 -0.081 0.000 1.078 176 R HN 0.236 nan 8.270 nan 0.000 0.509 177 Y N 1.330 121.509 120.300 -0.201 0.000 2.342 177 Y HA 0.331 4.880 4.550 -0.002 0.000 0.334 177 Y C -0.399 175.286 175.900 -0.359 0.000 1.067 177 Y CA -0.163 57.832 58.100 -0.174 0.000 1.128 177 Y CB 1.046 39.424 38.460 -0.136 0.000 1.200 177 Y HN 0.432 nan 8.280 nan 0.000 0.464 178 Y N 0.160 120.560 120.300 0.167 0.000 2.615 178 Y HA 0.715 5.264 4.550 -0.002 0.000 0.341 178 Y C -0.459 175.477 175.900 0.060 0.000 1.089 178 Y CA -1.629 56.563 58.100 0.153 0.000 1.049 178 Y CB 1.691 40.238 38.460 0.146 0.000 1.296 178 Y HN 0.582 nan 8.280 nan 0.000 0.470 179 A N 2.307 125.318 122.820 0.318 0.000 2.305 179 A HA 0.748 5.068 4.320 -0.002 0.000 0.322 179 A C -0.948 176.718 177.584 0.136 0.000 1.187 179 A CA -0.608 51.544 52.037 0.191 0.000 0.825 179 A CB 0.763 19.929 19.000 0.276 0.000 1.164 179 A HN 0.758 nan 8.150 nan 0.000 0.498 180 M N 2.824 122.461 119.600 0.063 0.000 2.197 180 M HA 0.373 4.852 4.480 -0.002 0.000 0.301 180 M C -0.772 175.576 176.300 0.079 0.000 0.987 180 M CA -0.409 54.913 55.300 0.038 0.000 0.921 180 M CB 1.286 33.850 32.600 -0.059 0.000 1.569 180 M HN 0.719 nan 8.290 nan 0.000 0.431 181 K N 6.262 126.738 120.400 0.126 0.000 2.253 181 K HA 0.513 4.832 4.320 -0.002 0.000 0.277 181 K C -1.502 175.183 176.600 0.142 0.000 1.053 181 K CA -0.320 56.054 56.287 0.144 0.000 0.892 181 K CB 0.653 33.257 32.500 0.173 0.000 1.102 181 K HN 0.742 nan 8.250 nan 0.000 0.469 182 I N 7.166 127.785 120.570 0.083 0.000 2.359 182 I HA 0.232 4.401 4.170 -0.002 0.000 0.284 182 I C -0.508 175.630 176.117 0.035 0.000 1.018 182 I CA -0.732 60.583 61.300 0.024 0.000 1.173 182 I CB 0.931 38.942 38.000 0.018 0.000 1.326 182 I HN 0.426 nan 8.210 nan 0.000 0.462 183 L N 5.816 127.048 121.223 0.016 0.000 2.344 183 L HA 0.595 4.934 4.340 -0.002 0.000 0.272 183 L C 0.089 176.935 176.870 -0.041 0.000 1.035 183 L CA -1.094 53.770 54.840 0.040 0.000 0.807 183 L CB 0.978 43.090 42.059 0.088 0.000 1.237 183 L HN 0.445 nan 8.230 nan 0.000 0.442 184 R N 1.844 122.343 120.500 -0.002 0.000 2.221 184 R HA 0.218 4.557 4.340 -0.002 0.000 0.327 184 R C 0.555 176.829 176.300 -0.043 0.000 1.033 184 R CA -0.416 55.657 56.100 -0.046 0.000 0.887 184 R CB 1.143 31.428 30.300 -0.025 0.000 1.057 184 R HN 0.592 nan 8.270 nan 0.000 0.455 185 K N 1.691 122.030 120.400 -0.101 0.000 2.074 185 K HA -0.246 4.073 4.320 -0.002 0.000 0.209 185 K C 1.619 178.248 176.600 0.048 0.000 1.048 185 K CA 1.671 57.930 56.287 -0.046 0.000 0.926 185 K CB 0.178 32.652 32.500 -0.044 0.000 0.713 185 K HN 0.585 nan 8.250 nan 0.000 0.444 186 E N 0.687 120.893 120.200 0.011 0.000 2.058 186 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 186 E C 1.898 178.506 176.600 0.013 0.000 0.997 186 E CA 1.375 57.785 56.400 0.017 0.000 0.801 186 E CB 0.151 29.848 29.700 -0.004 0.000 0.746 186 E HN 0.052 nan 8.360 nan 0.000 0.450 187 V N 1.102 121.012 119.914 -0.007 0.000 2.427 187 V HA -0.247 3.873 4.120 -0.002 0.000 0.248 187 V C 2.312 178.403 176.094 -0.004 0.000 1.051 187 V CA 1.482 63.748 62.300 -0.056 0.000 1.048 187 V CB -0.377 31.371 31.823 -0.125 0.000 0.666 187 V HN 0.330 nan 8.190 nan 0.000 0.456 188 I N -0.247 120.391 120.570 0.113 0.000 2.142 188 I HA -0.253 3.916 4.170 -0.002 0.000 0.240 188 I C 2.337 178.564 176.117 0.182 0.000 1.078 188 I CA 1.898 63.337 61.300 0.232 0.000 1.343 188 I CB -0.337 37.821 38.000 0.263 0.000 1.046 188 I HN 0.215 nan 8.210 nan 0.000 0.405 189 I N 0.896 121.560 120.570 0.157 0.000 2.208 189 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 189 I C 2.781 178.933 176.117 0.059 0.000 1.097 189 I CA 1.387 62.748 61.300 0.103 0.000 1.363 189 I CB -0.477 37.573 38.000 0.083 0.000 1.051 189 I HN 0.210 nan 8.210 nan 0.000 0.413 190 A N 0.636 123.480 122.820 0.041 0.000 1.933 190 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 190 A C 2.179 179.775 177.584 0.020 0.000 1.175 190 A CA 1.478 53.525 52.037 0.016 0.000 0.628 190 A CB -0.343 18.652 19.000 -0.009 0.000 0.814 190 A HN 0.358 nan 8.150 nan 0.000 0.444 191 K N -0.977 119.445 120.400 0.037 0.000 2.444 191 K HA 0.033 4.352 4.320 -0.002 0.000 0.193 191 K C -0.069 176.587 176.600 0.094 0.000 1.024 191 K CA 0.470 56.794 56.287 0.063 0.000 1.077 191 K CB 0.186 32.735 32.500 0.082 0.000 0.833 191 K HN 0.360 nan 8.250 nan 0.000 0.517 192 D N 1.869 122.315 120.400 0.078 0.000 2.699 192 D HA -0.150 4.489 4.640 -0.002 0.000 0.239 192 D C -0.686 175.651 176.300 0.062 0.000 1.136 192 D CA 0.630 54.662 54.000 0.054 0.000 0.668 192 D CB -0.727 40.089 40.800 0.027 0.000 1.060 192 D HN 0.151 nan 8.370 nan 0.000 0.429 193 E N -0.230 120.049 120.200 0.132 0.000 2.939 193 E HA 0.178 4.527 4.350 -0.002 0.000 0.215 193 E C 1.426 178.138 176.600 0.187 0.000 1.025 193 E CA -0.168 56.329 56.400 0.161 0.000 1.259 193 E CB 0.580 30.464 29.700 0.307 0.000 1.228 193 E HN 0.251 nan 8.360 nan 0.000 0.443 194 V N 0.051 120.043 119.914 0.131 0.000 2.379 194 V HA -0.120 3.999 4.120 -0.002 0.000 0.243 194 V C 2.365 178.564 176.094 0.175 0.000 1.035 194 V CA 1.767 64.188 62.300 0.201 0.000 1.035 194 V CB -0.447 31.383 31.823 0.012 0.000 0.673 194 V HN 0.357 nan 8.190 nan 0.000 0.457 195 A N -0.400 122.444 122.820 0.041 0.000 1.883 195 A HA -0.295 4.024 4.320 -0.002 0.000 0.217 195 A C 2.010 179.670 177.584 0.126 0.000 1.186 195 A CA 2.344 54.400 52.037 0.032 0.000 0.624 195 A CB -0.988 17.965 19.000 -0.077 0.000 0.822 195 A HN 0.726 nan 8.150 nan 0.000 0.444 196 H N -1.070 118.058 119.070 0.097 0.000 2.352 196 H HA -0.096 4.459 4.556 -0.002 0.000 0.299 196 H C 2.326 177.721 175.328 0.111 0.000 1.097 196 H CA 1.492 57.582 56.048 0.070 0.000 1.311 196 H CB -0.024 29.756 29.762 0.030 0.000 1.377 196 H HN 0.501 nan 8.280 nan 0.000 0.504 197 T N 0.077 114.817 114.554 0.311 0.000 2.821 197 T HA -0.104 4.245 4.350 -0.002 0.000 0.267 197 T C 2.277 177.248 174.700 0.451 0.000 1.046 197 T CA 0.968 63.281 62.100 0.355 0.000 1.139 197 T CB -0.265 68.818 68.868 0.357 0.000 0.871 197 T HN 0.086 nan 8.240 nan 0.000 0.454 198 V N 1.821 121.991 119.914 0.426 0.000 2.343 198 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 198 V C 2.803 179.011 176.094 0.190 0.000 1.051 198 V CA 1.958 64.487 62.300 0.382 0.000 1.036 198 V CB -1.239 30.774 31.823 0.316 0.000 0.654 198 V HN 0.514 nan 8.190 nan 0.000 0.451 199 T N -0.388 114.266 114.554 0.166 0.000 2.665 199 T HA -0.300 4.049 4.350 -0.002 0.000 0.268 199 T C 1.864 176.601 174.700 0.061 0.000 1.035 199 T CA 2.003 64.163 62.100 0.101 0.000 1.151 199 T CB -0.296 68.645 68.868 0.122 0.000 0.862 199 T HN 0.663 nan 8.240 nan 0.000 0.438 200 E N 0.374 120.631 120.200 0.094 0.000 2.097 200 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 200 E C 2.393 178.987 176.600 -0.010 0.000 1.000 200 E CA 1.435 57.862 56.400 0.044 0.000 0.804 200 E CB -0.184 29.519 29.700 0.004 0.000 0.740 200 E HN 0.394 nan 8.360 nan 0.000 0.454 201 S N -0.179 115.536 115.700 0.026 0.000 2.345 201 S HA -0.143 4.326 4.470 -0.002 0.000 0.219 201 S C 2.065 176.527 174.600 -0.229 0.000 1.031 201 S CA 1.265 59.376 58.200 -0.149 0.000 0.984 201 S CB -0.255 62.548 63.200 -0.662 0.000 0.874 201 S HN 0.291 nan 8.310 nan 0.000 0.451 202 R N 0.292 120.695 120.500 -0.162 0.000 2.091 202 R HA -0.077 4.262 4.340 -0.002 0.000 0.238 202 R C 2.069 178.273 176.300 -0.161 0.000 1.136 202 R CA 1.832 57.845 56.100 -0.144 0.000 0.959 202 R CB -0.519 29.747 30.300 -0.056 0.000 0.856 202 R HN 0.372 nan 8.270 nan 0.000 0.437 203 V N 1.088 120.920 119.914 -0.137 0.000 2.295 203 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 203 V C 2.316 178.251 176.094 -0.264 0.000 1.049 203 V CA 1.719 63.924 62.300 -0.157 0.000 1.024 203 V CB -0.379 31.382 31.823 -0.104 0.000 0.648 203 V HN 0.350 nan 8.190 nan 0.000 0.447 204 L N -0.528 120.488 121.223 -0.346 0.000 2.131 204 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 204 L C 2.630 179.274 176.870 -0.376 0.000 1.092 204 L CA 1.413 56.013 54.840 -0.400 0.000 0.759 204 L CB -0.530 41.319 42.059 -0.351 0.000 0.903 204 L HN 0.393 nan 8.230 nan 0.000 0.435 205 Q N -0.397 119.116 119.800 -0.479 0.000 2.291 205 Q HA -0.148 4.192 4.340 -0.002 0.000 0.206 205 Q C 1.441 177.227 176.000 -0.357 0.000 0.976 205 Q CA 1.139 56.491 55.803 -0.750 0.000 0.875 205 Q CB 0.059 28.359 28.738 -0.730 0.000 0.927 205 Q HN 0.569 nan 8.270 nan 0.000 0.450 206 N N -0.423 118.155 118.700 -0.203 0.000 2.382 206 N HA -0.011 4.728 4.740 -0.002 0.000 0.200 206 N C 0.255 175.756 175.510 -0.016 0.000 1.122 206 N CA 0.601 53.603 53.050 -0.079 0.000 0.870 206 N CB 0.463 38.913 38.487 -0.063 0.000 1.176 206 N HN 0.186 nan 8.380 nan 0.000 0.474 207 T N 0.131 114.665 114.554 -0.034 0.000 2.916 207 T HA 0.402 4.751 4.350 -0.002 0.000 0.303 207 T C 0.127 174.880 174.700 0.089 0.000 1.025 207 T CA -0.173 61.988 62.100 0.101 0.000 1.142 207 T CB 1.270 70.164 68.868 0.043 0.000 0.947 207 T HN -0.053 nan 8.240 nan 0.000 0.544 208 R N 1.335 121.927 120.500 0.153 0.000 2.510 208 R HA 0.448 4.787 4.340 -0.002 0.000 0.294 208 R C -1.403 174.744 176.300 -0.255 0.000 1.056 208 R CA -0.553 55.532 56.100 -0.024 0.000 0.918 208 R CB 0.878 31.173 30.300 -0.008 0.000 1.187 208 R HN 0.914 nan 8.270 nan 0.000 0.437 209 H N 4.178 123.020 119.070 -0.380 0.000 3.112 209 H HA 0.205 4.760 4.556 -0.001 0.000 0.347 209 H C -2.206 172.893 175.328 -0.382 0.000 1.188 209 H CA -1.627 54.094 56.048 -0.544 0.000 1.240 209 H CB 2.545 31.860 29.762 -0.744 0.000 1.920 209 H HN 0.343 nan 8.280 nan 0.000 0.535 210 P HA -0.081 nan 4.420 nan 0.000 0.219 210 P C 0.573 177.696 177.300 -0.294 0.000 1.146 210 P CA 1.083 63.806 63.100 -0.628 0.000 0.808 210 P CB 0.063 31.137 31.700 -1.044 0.000 0.779 211 F N -0.815 119.243 119.950 0.179 0.000 2.684 211 F HA 0.337 4.863 4.527 -0.001 0.000 0.298 211 F C 0.908 176.793 175.800 0.142 0.000 1.120 211 F CA -0.802 57.300 58.000 0.169 0.000 1.332 211 F CB -0.544 38.559 39.000 0.172 0.000 0.986 211 F HN -0.231 nan 8.300 nan 0.000 0.524 212 L N 0.164 121.542 121.223 0.259 0.000 2.341 212 L HA 0.431 4.770 4.340 -0.002 0.000 0.278 212 L C 0.292 177.277 176.870 0.192 0.000 1.005 212 L CA -0.742 54.242 54.840 0.240 0.000 0.818 212 L CB 1.828 44.007 42.059 0.201 0.000 1.259 212 L HN -0.130 nan 8.230 nan 0.000 0.418 213 T N 2.526 117.228 114.554 0.247 0.000 2.871 213 T HA 0.226 4.575 4.350 -0.002 0.000 0.296 213 T C 0.406 175.177 174.700 0.118 0.000 0.998 213 T CA -0.298 61.919 62.100 0.196 0.000 1.162 213 T CB 0.687 69.699 68.868 0.241 0.000 0.947 213 T HN 0.636 nan 8.240 nan 0.000 0.536 214 A N 3.655 126.536 122.820 0.103 0.000 2.363 214 A HA 0.572 4.891 4.320 -0.002 0.000 0.270 214 A C -0.101 177.538 177.584 0.092 0.000 1.121 214 A CA -0.674 51.405 52.037 0.069 0.000 0.800 214 A CB 0.245 19.289 19.000 0.074 0.000 1.052 214 A HN 0.738 nan 8.150 nan 0.000 0.493 215 L N 2.159 123.422 121.223 0.067 0.000 2.265 215 L HA 0.469 4.809 4.340 -0.002 0.000 0.288 215 L C 0.970 177.913 176.870 0.121 0.000 1.058 215 L CA -0.029 54.876 54.840 0.108 0.000 0.809 215 L CB 0.997 43.106 42.059 0.083 0.000 1.179 215 L HN 0.868 nan 8.230 nan 0.000 0.429 216 K N 4.350 124.747 120.400 -0.006 0.000 2.020 216 K HA 0.113 4.432 4.320 -0.002 0.000 0.206 216 K C -0.627 175.722 176.600 -0.418 0.000 1.038 216 K CA 1.360 57.459 56.287 -0.314 0.000 0.947 216 K CB 0.033 32.156 32.500 -0.630 0.000 0.744 216 K HN 0.545 nan 8.250 nan 0.000 0.442 217 Y N -1.011 119.350 120.300 0.101 0.000 2.499 217 Y HA 0.661 5.210 4.550 -0.002 0.000 0.347 217 Y C -0.892 175.150 175.900 0.236 0.000 0.987 217 Y CA -1.412 56.799 58.100 0.186 0.000 1.044 217 Y CB 2.330 40.948 38.460 0.263 0.000 1.245 217 Y HN 0.059 nan 8.280 nan 0.000 0.461 218 A N 3.652 126.727 122.820 0.424 0.000 2.375 218 A HA 0.786 5.105 4.320 -0.002 0.000 0.291 218 A C -1.373 176.412 177.584 0.335 0.000 1.160 218 A CA -0.513 51.623 52.037 0.164 0.000 0.747 218 A CB -0.133 18.803 19.000 -0.107 0.000 1.170 218 A HN 0.657 nan 8.150 nan 0.000 0.458 219 F N 0.529 120.585 119.950 0.177 0.000 2.675 219 F HA 0.864 5.390 4.527 -0.001 0.000 0.324 219 F C -0.490 175.324 175.800 0.024 0.000 1.106 219 F CA -1.001 57.085 58.000 0.143 0.000 0.970 219 F CB 1.401 40.450 39.000 0.082 0.000 1.385 219 F HN 0.625 nan 8.300 nan 0.000 0.489 220 Q N 0.402 120.289 119.800 0.145 0.000 2.416 220 Q HA 0.653 4.992 4.340 -0.002 0.000 0.281 220 Q C -1.396 174.665 176.000 0.102 0.000 1.067 220 Q CA -0.832 54.904 55.803 -0.111 0.000 0.809 220 Q CB 2.492 31.036 28.738 -0.323 0.000 1.418 220 Q HN 0.968 nan 8.270 nan 0.000 0.411 221 T N -2.792 111.771 114.554 0.016 0.000 2.844 221 T HA 0.251 4.600 4.350 -0.002 0.000 0.274 221 T C 1.259 175.983 174.700 0.040 0.000 0.991 221 T CA 0.113 62.270 62.100 0.096 0.000 0.983 221 T CB 0.422 69.356 68.868 0.111 0.000 1.310 221 T HN 0.843 nan 8.240 nan 0.000 0.596 222 H N 0.776 119.866 119.070 0.034 0.000 2.422 222 H HA -0.039 4.516 4.556 -0.001 0.000 0.298 222 H C 0.592 175.931 175.328 0.017 0.000 1.098 222 H CA 2.022 58.090 56.048 0.034 0.000 1.315 222 H CB -0.368 29.414 29.762 0.033 0.000 1.382 222 H HN 0.777 nan 8.280 nan 0.000 0.523 223 D N -0.922 119.089 120.400 -0.649 0.000 2.538 223 D HA 0.194 4.833 4.640 -0.002 0.000 0.241 223 D C 0.286 176.400 176.300 -0.309 0.000 1.297 223 D CA -0.414 53.321 54.000 -0.441 0.000 0.804 223 D CB 0.409 40.891 40.800 -0.529 0.000 1.122 223 D HN 0.186 nan 8.370 nan 0.000 0.519 224 R N 0.016 120.337 120.500 -0.299 0.000 2.725 224 R HA 0.670 5.010 4.340 -0.002 0.000 0.277 224 R C -1.042 175.038 176.300 -0.367 0.000 0.987 224 R CA -0.817 55.125 56.100 -0.264 0.000 0.901 224 R CB 2.445 32.634 30.300 -0.185 0.000 1.207 224 R HN -0.060 nan 8.270 nan 0.000 0.463 225 L N 1.625 122.589 121.223 -0.431 0.000 2.322 225 L HA 0.559 4.898 4.340 -0.002 0.000 0.281 225 L C -0.861 175.710 176.870 -0.497 0.000 1.014 225 L CA -0.836 53.630 54.840 -0.622 0.000 0.815 225 L CB 1.963 43.554 42.059 -0.780 0.000 1.247 225 L HN 0.601 nan 8.230 nan 0.000 0.421 226 C N 3.075 121.958 119.300 -0.696 0.000 2.340 226 C HA 0.549 5.008 4.460 -0.002 0.000 0.323 226 C C -0.298 174.306 174.990 -0.644 0.000 1.260 226 C CA -0.885 57.705 59.018 -0.713 0.000 1.464 226 C CB 0.355 27.324 27.740 -1.284 0.000 2.156 226 C HN 0.446 nan 8.230 nan 0.000 0.476 227 F N 2.363 122.232 119.950 -0.136 0.000 2.415 227 F HA 0.538 5.065 4.527 -0.001 0.000 0.348 227 F C 0.263 176.046 175.800 -0.030 0.000 1.119 227 F CA -0.598 57.377 58.000 -0.042 0.000 1.069 227 F CB 1.130 40.130 39.000 -0.001 0.000 1.124 227 F HN 0.204 nan 8.300 nan 0.000 0.472 228 V N 5.603 125.628 119.914 0.185 0.000 2.334 228 V HA 0.507 4.626 4.120 -0.002 0.000 0.281 228 V C -0.223 175.941 176.094 0.116 0.000 1.016 228 V CA -0.453 61.912 62.300 0.107 0.000 0.832 228 V CB 0.943 32.833 31.823 0.112 0.000 0.999 228 V HN 0.728 nan 8.190 nan 0.000 0.439 229 M N 2.674 122.385 119.600 0.185 0.000 2.719 229 M HA 0.574 5.053 4.480 -0.002 0.000 0.291 229 M C -0.230 176.310 176.300 0.400 0.000 1.264 229 M CA -0.866 54.576 55.300 0.236 0.000 0.811 229 M CB 0.973 33.694 32.600 0.201 0.000 1.756 229 M HN 0.595 nan 8.290 nan 0.000 0.464 230 E N 0.674 121.092 120.200 0.364 0.000 2.376 230 E HA 0.027 4.376 4.350 -0.002 0.000 0.266 230 E C -1.344 175.449 176.600 0.321 0.000 1.009 230 E CA -0.375 56.238 56.400 0.354 0.000 0.902 230 E CB 0.348 30.190 29.700 0.236 0.000 0.972 230 E HN 0.625 nan 8.360 nan 0.000 0.439 231 Y N 3.141 123.537 120.300 0.160 0.000 2.587 231 Y HA 0.243 4.792 4.550 -0.002 0.000 0.344 231 Y C -0.256 175.742 175.900 0.164 0.000 1.061 231 Y CA -0.944 57.245 58.100 0.149 0.000 1.370 231 Y CB 0.218 38.741 38.460 0.105 0.000 1.163 231 Y HN 0.632 nan 8.280 nan 0.000 0.527 232 A N 5.772 128.548 122.820 -0.074 0.000 2.539 232 A HA 0.171 4.490 4.320 -0.002 0.000 0.306 232 A C 0.870 178.230 177.584 -0.374 0.000 1.392 232 A CA -0.411 51.551 52.037 -0.124 0.000 1.060 232 A CB -0.591 18.427 19.000 0.031 0.000 1.134 232 A HN 0.975 nan 8.150 nan 0.000 0.542 233 N N 2.363 120.790 118.700 -0.456 0.000 2.223 233 N HA -0.112 4.627 4.740 -0.002 0.000 0.185 233 N C 1.763 177.286 175.510 0.021 0.000 1.016 233 N CA 1.667 54.502 53.050 -0.359 0.000 0.863 233 N CB 0.001 38.434 38.487 -0.090 0.000 0.983 233 N HN 0.677 nan 8.380 nan 0.000 0.429 234 G N -0.607 108.190 108.800 -0.004 0.000 2.598 234 G HA2 0.278 4.237 3.960 -0.002 0.000 0.215 234 G HA3 0.278 4.237 3.960 -0.002 0.000 0.215 234 G C 0.796 175.660 174.900 -0.060 0.000 1.131 234 G CA 0.476 45.578 45.100 0.003 0.000 0.785 234 G HN 0.603 nan 8.290 nan 0.000 0.539 235 G N -0.225 108.403 108.800 -0.286 0.000 2.698 235 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.233 235 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.233 235 G C -0.330 174.382 174.900 -0.313 0.000 1.352 235 G CA -0.235 44.390 45.100 -0.791 0.000 0.879 235 G HN 0.501 nan 8.290 nan 0.000 0.567 236 E N -0.454 119.569 120.200 -0.295 0.000 2.354 236 E HA 0.364 4.713 4.350 -0.002 0.000 0.269 236 E C 1.277 177.948 176.600 0.117 0.000 1.036 236 E CA -0.765 55.628 56.400 -0.013 0.000 0.876 236 E CB 1.259 31.022 29.700 0.104 0.000 1.009 236 E HN 0.381 nan 8.360 nan 0.000 0.416 237 L N 2.977 124.273 121.223 0.123 0.000 2.191 237 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 237 L C 1.665 178.664 176.870 0.216 0.000 1.103 237 L CA 1.410 56.342 54.840 0.154 0.000 0.769 237 L CB -0.551 41.516 42.059 0.013 0.000 0.908 237 L HN 0.656 nan 8.230 nan 0.000 0.438 238 F N -0.816 119.170 119.950 0.060 0.000 2.126 238 F HA -0.307 4.219 4.527 -0.002 0.000 0.299 238 F C 2.310 178.131 175.800 0.036 0.000 1.096 238 F CA 1.581 59.607 58.000 0.044 0.000 1.255 238 F CB -0.730 38.302 39.000 0.053 0.000 0.997 238 F HN 0.179 nan 8.300 nan 0.000 0.479 239 F N 0.471 120.270 119.950 -0.252 0.000 2.095 239 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 239 F C 2.755 178.319 175.800 -0.394 0.000 1.104 239 F CA 2.274 60.030 58.000 -0.407 0.000 1.232 239 F CB -0.653 38.117 39.000 -0.383 0.000 0.987 239 F HN 0.038 nan 8.300 nan 0.000 0.475 240 H N -0.601 118.485 119.070 0.026 0.000 2.333 240 H HA -0.098 4.457 4.556 -0.002 0.000 0.302 240 H C 2.235 177.486 175.328 -0.128 0.000 1.075 240 H CA 1.667 57.695 56.048 -0.033 0.000 1.348 240 H CB -0.737 29.025 29.762 0.001 0.000 1.393 240 H HN 0.318 nan 8.280 nan 0.000 0.509 241 L N 0.830 122.016 121.223 -0.062 0.000 2.131 241 L HA -0.106 4.234 4.340 -0.002 0.000 0.210 241 L C 2.345 178.993 176.870 -0.369 0.000 1.092 241 L CA 1.132 55.728 54.840 -0.407 0.000 0.759 241 L CB -0.414 41.395 42.059 -0.415 0.000 0.903 241 L HN 0.002 nan 8.230 nan 0.000 0.435 242 S N -0.705 114.733 115.700 -0.436 0.000 2.382 242 S HA -0.184 4.285 4.470 -0.002 0.000 0.228 242 S C 2.085 176.444 174.600 -0.403 0.000 1.027 242 S CA 1.385 59.292 58.200 -0.487 0.000 0.991 242 S CB -0.320 62.419 63.200 -0.768 0.000 0.823 242 S HN 0.469 nan 8.310 nan 0.000 0.469 243 R N 1.096 121.338 120.500 -0.431 0.000 2.075 243 R HA 0.030 4.369 4.340 -0.002 0.000 0.226 243 R C 1.616 177.803 176.300 -0.189 0.000 1.114 243 R CA 1.230 57.130 56.100 -0.334 0.000 0.972 243 R CB -0.024 30.046 30.300 -0.383 0.000 0.869 243 R HN 0.401 nan 8.270 nan 0.000 0.437 244 E N -0.553 119.555 120.200 -0.154 0.000 2.447 244 E HA 0.028 4.377 4.350 -0.002 0.000 0.195 244 E C 0.375 176.891 176.600 -0.140 0.000 1.028 244 E CA -0.145 56.203 56.400 -0.088 0.000 0.876 244 E CB 0.510 30.228 29.700 0.031 0.000 0.885 244 E HN 0.191 nan 8.360 nan 0.000 0.500 245 R N -1.200 119.171 120.500 -0.215 0.000 1.656 245 R HA -0.168 4.171 4.340 -0.002 0.000 0.093 245 R C 0.203 176.344 176.300 -0.264 0.000 0.929 245 R CA 1.513 57.487 56.100 -0.209 0.000 1.941 245 R CB -1.778 28.438 30.300 -0.139 0.000 0.482 245 R HN 0.266 nan 8.270 nan 0.000 0.706 246 V N 0.864 120.625 119.914 -0.254 0.000 3.087 246 V HA 0.706 4.825 4.120 -0.002 0.000 0.306 246 V C -1.297 174.704 176.094 -0.154 0.000 1.187 246 V CA -0.885 61.258 62.300 -0.261 0.000 0.999 246 V CB 2.111 33.855 31.823 -0.132 0.000 1.049 246 V HN 0.090 nan 8.190 nan 0.000 0.431 247 F N 2.118 122.060 119.950 -0.014 0.000 2.483 247 F HA 0.685 5.212 4.527 -0.001 0.000 0.329 247 F C 1.024 176.821 175.800 -0.006 0.000 1.064 247 F CA -0.520 57.481 58.000 0.002 0.000 0.986 247 F CB 1.627 40.661 39.000 0.057 0.000 1.218 247 F HN 0.686 nan 8.300 nan 0.000 0.484 248 T N -2.177 112.496 114.554 0.198 0.000 2.802 248 T HA 0.132 4.481 4.350 -0.002 0.000 0.305 248 T C 0.940 175.705 174.700 0.108 0.000 1.053 248 T CA -0.454 61.702 62.100 0.092 0.000 1.058 248 T CB 0.629 69.514 68.868 0.028 0.000 0.988 248 T HN 0.668 nan 8.240 nan 0.000 0.539 249 E N 0.720 120.971 120.200 0.084 0.000 2.118 249 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 249 E C 2.044 178.702 176.600 0.097 0.000 0.992 249 E CA 1.454 57.939 56.400 0.142 0.000 0.804 249 E CB -0.056 29.726 29.700 0.135 0.000 0.741 249 E HN 0.748 nan 8.360 nan 0.000 0.458 250 E N 0.579 120.777 120.200 -0.003 0.000 2.047 250 E HA -0.169 4.180 4.350 -0.002 0.000 0.191 250 E C 1.993 178.559 176.600 -0.057 0.000 0.987 250 E CA 0.946 57.308 56.400 -0.064 0.000 0.799 250 E CB -0.114 29.532 29.700 -0.091 0.000 0.752 250 E HN 0.085 nan 8.360 nan 0.000 0.449 251 R N 0.357 120.805 120.500 -0.087 0.000 2.081 251 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 251 R C 2.159 178.373 176.300 -0.143 0.000 1.131 251 R CA 1.363 57.320 56.100 -0.239 0.000 0.960 251 R CB -0.263 29.852 30.300 -0.308 0.000 0.856 251 R HN 0.218 nan 8.270 nan 0.000 0.436 252 A N 1.156 124.049 122.820 0.122 0.000 1.933 252 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 252 A C 2.168 179.949 177.584 0.328 0.000 1.175 252 A CA 1.603 53.822 52.037 0.303 0.000 0.628 252 A CB -0.604 18.585 19.000 0.315 0.000 0.814 252 A HN 0.463 nan 8.150 nan 0.000 0.444 253 R N -1.551 119.131 120.500 0.304 0.000 2.081 253 R HA -0.165 4.175 4.340 -0.002 0.000 0.235 253 R C 1.923 178.388 176.300 0.275 0.000 1.131 253 R CA 1.941 58.237 56.100 0.327 0.000 0.960 253 R CB -0.522 29.732 30.300 -0.076 0.000 0.856 253 R HN 0.484 nan 8.270 nan 0.000 0.436 254 F N 0.194 120.111 119.950 -0.054 0.000 2.102 254 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 254 F C 1.399 177.145 175.800 -0.090 0.000 1.105 254 F CA 1.432 59.334 58.000 -0.163 0.000 1.239 254 F CB -0.273 38.500 39.000 -0.378 0.000 0.991 254 F HN -0.002 nan 8.300 nan 0.000 0.474 255 Y N 0.565 120.957 120.300 0.154 0.000 2.200 255 Y HA 0.017 4.566 4.550 -0.002 0.000 0.290 255 Y C 2.742 178.653 175.900 0.019 0.000 1.137 255 Y CA 0.872 58.989 58.100 0.028 0.000 1.163 255 Y CB -1.491 37.031 38.460 0.104 0.000 0.988 255 Y HN 0.122 nan 8.280 nan 0.000 0.518 256 G N -0.431 108.574 108.800 0.341 0.000 2.422 256 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 256 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 256 G C 1.947 177.034 174.900 0.311 0.000 1.146 256 G CA 1.098 46.430 45.100 0.386 0.000 0.769 256 G HN 0.469 nan 8.290 nan 0.000 0.547 257 A N 0.802 123.766 122.820 0.240 0.000 1.933 257 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 257 A C 2.176 179.824 177.584 0.106 0.000 1.175 257 A CA 1.862 53.961 52.037 0.103 0.000 0.628 257 A CB -0.309 18.563 19.000 -0.213 0.000 0.814 257 A HN 0.472 nan 8.150 nan 0.000 0.444 258 E N -0.464 119.628 120.200 -0.180 0.000 2.107 258 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 258 E C 1.850 178.399 176.600 -0.085 0.000 0.982 258 E CA 0.909 57.051 56.400 -0.430 0.000 0.809 258 E CB -0.225 28.746 29.700 -1.214 0.000 0.756 258 E HN 0.708 nan 8.360 nan 0.000 0.459 259 I N 0.779 121.338 120.570 -0.017 0.000 2.202 259 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 259 I C 2.376 178.533 176.117 0.066 0.000 1.091 259 I CA 0.738 62.053 61.300 0.024 0.000 1.368 259 I CB -0.241 37.788 38.000 0.048 0.000 1.058 259 I HN -0.039 nan 8.210 nan 0.000 0.410 260 V N 0.048 120.055 119.914 0.155 0.000 2.332 260 V HA -0.331 3.788 4.120 -0.002 0.000 0.248 260 V C 2.642 178.808 176.094 0.121 0.000 1.055 260 V CA 2.306 64.721 62.300 0.192 0.000 1.038 260 V CB -0.662 31.186 31.823 0.042 0.000 0.651 260 V HN 0.478 nan 8.190 nan 0.000 0.450 261 S N -0.250 115.567 115.700 0.195 0.000 2.370 261 S HA -0.217 4.252 4.470 -0.002 0.000 0.226 261 S C 2.108 176.769 174.600 0.102 0.000 1.033 261 S CA 1.765 60.122 58.200 0.262 0.000 1.011 261 S CB -0.345 63.181 63.200 0.544 0.000 0.852 261 S HN 0.633 nan 8.310 nan 0.000 0.457 262 A N 0.958 123.793 122.820 0.024 0.000 1.930 262 A HA 0.129 4.448 4.320 -0.002 0.000 0.217 262 A C 2.220 179.691 177.584 -0.189 0.000 1.175 262 A CA 1.161 53.020 52.037 -0.296 0.000 0.627 262 A CB -0.625 18.313 19.000 -0.103 0.000 0.815 262 A HN 0.572 nan 8.150 nan 0.000 0.443 263 L N -0.934 120.178 121.223 -0.185 0.000 2.109 263 L HA -0.152 4.188 4.340 -0.002 0.000 0.207 263 L C 2.636 179.315 176.870 -0.318 0.000 1.086 263 L CA 1.537 56.143 54.840 -0.390 0.000 0.760 263 L CB -0.425 41.193 42.059 -0.734 0.000 0.910 263 L HN 0.594 nan 8.230 nan 0.000 0.437 264 E N -0.064 120.103 120.200 -0.054 0.000 2.049 264 E HA -0.327 4.022 4.350 -0.002 0.000 0.198 264 E C 2.202 178.843 176.600 0.068 0.000 1.007 264 E CA 1.952 58.384 56.400 0.054 0.000 0.809 264 E CB -0.267 29.470 29.700 0.061 0.000 0.749 264 E HN 0.423 nan 8.360 nan 0.000 0.450 265 Y N 1.185 121.439 120.300 -0.077 0.000 2.097 265 Y HA -0.246 4.303 4.550 -0.002 0.000 0.282 265 Y C 2.110 177.997 175.900 -0.022 0.000 1.152 265 Y CA 1.972 60.037 58.100 -0.058 0.000 1.136 265 Y CB -0.469 37.878 38.460 -0.189 0.000 0.975 265 Y HN 0.044 nan 8.280 nan 0.000 0.498 266 L N -0.757 120.425 121.223 -0.069 0.000 2.012 266 L HA -0.302 4.037 4.340 -0.002 0.000 0.210 266 L C 2.542 179.429 176.870 0.029 0.000 1.073 266 L CA 1.889 56.690 54.840 -0.064 0.000 0.748 266 L CB -0.810 41.297 42.059 0.080 0.000 0.891 266 L HN 0.395 nan 8.230 nan 0.000 0.431 267 H N -1.102 117.915 119.070 -0.088 0.000 2.423 267 H HA -0.119 4.436 4.556 -0.002 0.000 0.297 267 H C 2.527 177.824 175.328 -0.050 0.000 1.075 267 H CA 1.153 57.173 56.048 -0.046 0.000 1.342 267 H CB 0.188 29.961 29.762 0.018 0.000 1.395 267 H HN 0.440 nan 8.280 nan 0.000 0.530 268 S N 0.953 116.683 115.700 0.049 0.000 2.423 268 S HA -0.065 4.405 4.470 -0.002 0.000 0.231 268 S C 1.757 176.304 174.600 -0.088 0.000 1.014 268 S CA 0.509 58.699 58.200 -0.016 0.000 0.965 268 S CB 0.024 63.212 63.200 -0.020 0.000 0.785 268 S HN 0.296 nan 8.310 nan 0.000 0.495 269 R N 1.274 121.673 120.500 -0.169 0.000 2.356 269 R HA 0.136 4.475 4.340 -0.002 0.000 0.234 269 R C -0.546 175.690 176.300 -0.107 0.000 0.929 269 R CA 0.429 56.422 56.100 -0.180 0.000 1.084 269 R CB -0.642 29.472 30.300 -0.310 0.000 1.105 269 R HN 0.362 nan 8.270 nan 0.000 0.515 270 D N 0.309 120.664 120.400 -0.076 0.000 2.772 270 D HA -0.123 4.516 4.640 -0.002 0.000 0.233 270 D C -0.675 175.580 176.300 -0.076 0.000 1.143 270 D CA 0.742 54.698 54.000 -0.074 0.000 0.700 270 D CB -1.496 39.267 40.800 -0.061 0.000 1.076 270 D HN 0.008 nan 8.370 nan 0.000 0.430 271 V N 0.399 120.275 119.914 -0.062 0.000 2.448 271 V HA 0.458 4.577 4.120 -0.002 0.000 0.295 271 V C 0.546 176.635 176.094 -0.008 0.000 1.025 271 V CA -0.879 61.408 62.300 -0.022 0.000 0.859 271 V CB 2.431 34.263 31.823 0.015 0.000 0.988 271 V HN -0.039 nan 8.190 nan 0.000 0.431 272 V N 4.999 124.894 119.914 -0.031 0.000 2.370 272 V HA 0.223 4.342 4.120 -0.002 0.000 0.283 272 V C 0.444 176.587 176.094 0.081 0.000 1.023 272 V CA -0.296 61.989 62.300 -0.025 0.000 0.857 272 V CB 1.133 32.899 31.823 -0.094 0.000 0.985 272 V HN 0.892 nan 8.190 nan 0.000 0.443 273 Y N 4.678 124.981 120.300 0.004 0.000 2.243 273 Y HA -0.019 4.530 4.550 -0.002 0.000 0.293 273 Y C 1.969 177.815 175.900 -0.090 0.000 1.124 273 Y CA 1.477 59.552 58.100 -0.042 0.000 1.159 273 Y CB 0.051 38.461 38.460 -0.083 0.000 1.008 273 Y HN 0.685 nan 8.280 nan 0.000 0.527 274 R N -0.755 119.678 120.500 -0.112 0.000 3.977 274 R HA -0.249 4.090 4.340 -0.002 0.000 0.428 274 R C -0.388 175.733 176.300 -0.299 0.000 1.079 274 R CA 1.318 57.313 56.100 -0.174 0.000 1.269 274 R CB -1.843 28.365 30.300 -0.153 0.000 1.856 274 R HN 0.391 nan 8.270 nan 0.000 0.551 275 D N 0.149 120.233 120.400 -0.526 0.000 2.908 275 D HA 0.179 4.818 4.640 -0.002 0.000 0.361 275 D C -0.348 175.820 176.300 -0.221 0.000 1.416 275 D CA -0.287 53.435 54.000 -0.464 0.000 0.796 275 D CB 0.327 40.757 40.800 -0.617 0.000 1.185 275 D HN 0.040 nan 8.370 nan 0.000 0.451 276 I N 2.545 123.142 120.570 0.045 0.000 2.662 276 I HA 0.083 4.252 4.170 -0.002 0.000 0.285 276 I C 0.719 176.666 176.117 -0.283 0.000 1.161 276 I CA 0.741 62.078 61.300 0.062 0.000 1.415 276 I CB -0.402 37.645 38.000 0.078 0.000 1.385 276 I HN 0.223 nan 8.210 nan 0.000 0.552 277 K N 4.789 124.981 120.400 -0.347 0.000 2.615 277 K HA 0.410 4.729 4.320 -0.002 0.000 0.291 277 K C -0.075 176.400 176.600 -0.209 0.000 1.017 277 K CA -0.930 54.968 56.287 -0.649 0.000 0.882 277 K CB 0.971 32.720 32.500 -1.253 0.000 1.522 277 K HN 0.140 nan 8.250 nan 0.000 0.412 278 L N 0.580 121.779 121.223 -0.040 0.000 2.131 278 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 278 L C 1.642 178.549 176.870 0.062 0.000 1.092 278 L CA 1.534 56.428 54.840 0.090 0.000 0.759 278 L CB -0.410 41.801 42.059 0.253 0.000 0.903 278 L HN 0.729 nan 8.230 nan 0.000 0.435 279 E N -0.090 120.071 120.200 -0.064 0.000 2.208 279 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 279 E C 1.453 178.023 176.600 -0.050 0.000 0.988 279 E CA 0.720 57.083 56.400 -0.062 0.000 0.828 279 E CB -0.017 29.573 29.700 -0.183 0.000 0.763 279 E HN 0.368 nan 8.360 nan 0.000 0.478 280 N N -0.241 118.405 118.700 -0.091 0.000 2.280 280 N HA 0.101 4.840 4.740 -0.002 0.000 0.192 280 N C -0.556 174.912 175.510 -0.070 0.000 1.109 280 N CA 0.214 53.215 53.050 -0.082 0.000 0.855 280 N CB 0.497 38.931 38.487 -0.088 0.000 0.974 280 N HN 0.107 nan 8.380 nan 0.000 0.482 281 L N 0.975 122.167 121.223 -0.051 0.000 2.272 281 L HA 0.479 4.818 4.340 -0.002 0.000 0.289 281 L C -0.024 176.829 176.870 -0.028 0.000 1.032 281 L CA -0.112 54.697 54.840 -0.052 0.000 0.810 281 L CB 1.194 43.220 42.059 -0.056 0.000 1.205 281 L HN -0.181 nan 8.230 nan 0.000 0.422 282 M N 3.816 123.403 119.600 -0.020 0.000 2.690 282 M HA 0.578 5.057 4.480 -0.002 0.000 0.302 282 M C -1.052 175.242 176.300 -0.010 0.000 1.234 282 M CA -0.725 54.571 55.300 -0.007 0.000 0.853 282 M CB 2.914 35.531 32.600 0.028 0.000 1.748 282 M HN 0.376 nan 8.290 nan 0.000 0.469 283 L N 1.310 122.525 121.223 -0.014 0.000 2.329 283 L HA 0.423 4.762 4.340 -0.002 0.000 0.279 283 L C -0.484 176.401 176.870 0.025 0.000 1.014 283 L CA -0.957 53.887 54.840 0.007 0.000 0.814 283 L CB 1.520 43.557 42.059 -0.037 0.000 1.257 283 L HN 0.681 nan 8.230 nan 0.000 0.424 284 D N 1.412 121.857 120.400 0.075 0.000 2.451 284 D HA 0.087 4.726 4.640 -0.002 0.000 0.259 284 D C 0.906 177.232 176.300 0.044 0.000 1.201 284 D CA -0.717 53.322 54.000 0.065 0.000 1.028 284 D CB 0.661 41.534 40.800 0.122 0.000 1.095 284 D HN 0.560 nan 8.370 nan 0.000 0.539 285 K N -0.516 119.907 120.400 0.038 0.000 2.160 285 K HA -0.218 4.101 4.320 -0.002 0.000 0.206 285 K C 0.622 177.227 176.600 0.009 0.000 1.047 285 K CA 1.598 57.903 56.287 0.029 0.000 0.930 285 K CB -0.278 32.248 32.500 0.042 0.000 0.720 285 K HN 0.320 nan 8.250 nan 0.000 0.450 286 D N -0.027 120.401 120.400 0.047 0.000 2.289 286 D HA 0.008 4.647 4.640 -0.002 0.000 0.207 286 D C 1.043 177.286 176.300 -0.095 0.000 0.966 286 D CA 1.282 55.294 54.000 0.020 0.000 0.868 286 D CB 0.590 41.494 40.800 0.174 0.000 0.943 286 D HN 0.601 nan 8.370 nan 0.000 0.514 287 G N 0.996 109.768 108.800 -0.046 0.000 2.148 287 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.203 287 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.203 287 G C 0.117 175.032 174.900 0.026 0.000 0.993 287 G CA -0.458 44.608 45.100 -0.057 0.000 0.661 287 G HN 0.322 nan 8.290 nan 0.000 0.518 288 H N 0.087 119.280 119.070 0.206 0.000 2.505 288 H HA 0.383 4.938 4.556 -0.002 0.000 0.351 288 H C 0.984 176.407 175.328 0.159 0.000 1.151 288 H CA -0.260 55.938 56.048 0.248 0.000 1.339 288 H CB 1.056 30.998 29.762 0.300 0.000 1.483 288 H HN 0.046 nan 8.280 nan 0.000 0.558 289 I N 2.420 123.089 120.570 0.165 0.000 2.648 289 I HA -0.048 4.122 4.170 -0.002 0.000 0.284 289 I C 0.606 176.827 176.117 0.174 0.000 1.153 289 I CA 0.298 61.631 61.300 0.054 0.000 1.426 289 I CB 0.141 38.078 38.000 -0.105 0.000 1.381 289 I HN 0.252 nan 8.210 nan 0.000 0.571 290 K N 7.476 127.951 120.400 0.124 0.000 2.559 290 K HA 0.481 4.800 4.320 -0.002 0.000 0.249 290 K C -0.500 176.145 176.600 0.075 0.000 0.958 290 K CA -0.631 55.747 56.287 0.152 0.000 0.901 290 K CB 1.896 34.485 32.500 0.148 0.000 1.124 290 K HN 0.449 nan 8.250 nan 0.000 0.437 291 I N 1.704 122.304 120.570 0.050 0.000 2.618 291 I HA 0.003 4.172 4.170 -0.002 0.000 0.284 291 I C 1.049 177.130 176.117 -0.059 0.000 1.146 291 I CA 0.690 61.926 61.300 -0.107 0.000 1.425 291 I CB 0.710 38.534 38.000 -0.294 0.000 1.383 291 I HN 0.400 nan 8.210 nan 0.000 0.562 292 T N 3.492 117.954 114.554 -0.154 0.000 2.888 292 T HA 0.293 4.643 4.350 -0.002 0.000 0.288 292 T C -1.083 173.447 174.700 -0.284 0.000 1.063 292 T CA -0.272 61.778 62.100 -0.082 0.000 1.010 292 T CB 1.141 70.022 68.868 0.020 0.000 1.214 292 T HN 0.774 nan 8.240 nan 0.000 0.533 293 D N 0.509 120.809 120.400 -0.166 0.000 4.353 293 D HA -0.164 4.475 4.640 -0.002 0.000 0.242 293 D C -0.775 175.309 176.300 -0.361 0.000 1.063 293 D CA 0.530 54.400 54.000 -0.216 0.000 1.224 293 D CB -1.213 39.459 40.800 -0.214 0.000 0.831 293 D HN 0.416 nan 8.370 nan 0.000 0.405 294 F N 1.300 121.177 119.950 -0.123 0.000 2.837 294 F HA 0.420 4.946 4.527 -0.001 0.000 0.298 294 F C 2.108 177.786 175.800 -0.202 0.000 1.161 294 F CA 0.002 57.945 58.000 -0.095 0.000 1.353 294 F CB 0.782 39.767 39.000 -0.025 0.000 0.951 294 F HN 0.379 nan 8.300 nan 0.000 0.508 295 G N -0.135 108.560 108.800 -0.176 0.000 2.534 295 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.217 295 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.217 295 G C 1.088 175.821 174.900 -0.278 0.000 1.128 295 G CA 0.432 45.416 45.100 -0.194 0.000 0.784 295 G HN 0.398 nan 8.290 nan 0.000 0.542 296 L N 0.639 121.641 121.223 -0.369 0.000 3.202 296 L HA 0.326 4.665 4.340 -0.002 0.000 0.278 296 L C 0.134 176.806 176.870 -0.330 0.000 1.268 296 L CA -0.847 53.713 54.840 -0.466 0.000 1.034 296 L CB 0.515 42.293 42.059 -0.470 0.000 1.407 296 L HN -0.014 nan 8.230 nan 0.000 0.581 297 C N 1.094 120.282 119.300 -0.187 0.000 2.652 297 C HA 0.302 4.761 4.460 -0.002 0.000 0.412 297 C C 0.737 175.713 174.990 -0.023 0.000 1.294 297 C CA -0.028 58.958 59.018 -0.055 0.000 2.127 297 C CB 0.660 28.453 27.740 0.089 0.000 2.691 297 C HN 0.274 nan 8.230 nan 0.000 0.615 298 K N 1.881 122.276 120.400 -0.008 0.000 2.378 298 K HA 0.486 4.805 4.320 -0.002 0.000 0.252 298 K C -0.656 175.937 176.600 -0.010 0.000 0.931 298 K CA -0.141 56.145 56.287 -0.001 0.000 0.794 298 K CB 0.968 33.455 32.500 -0.021 0.000 1.181 298 K HN 0.736 nan 8.250 nan 0.000 0.425 299 E N 0.768 120.962 120.200 -0.009 0.000 2.232 299 E HA 0.503 4.852 4.350 -0.002 0.000 0.264 299 E C -0.007 176.572 176.600 -0.034 0.000 0.973 299 E CA -0.398 55.989 56.400 -0.022 0.000 0.849 299 E CB 1.328 31.020 29.700 -0.014 0.000 1.198 299 E HN 0.759 nan 8.360 nan 0.000 0.407 300 G N 1.250 110.026 108.800 -0.041 0.000 2.160 300 G HA2 -0.206 3.754 3.960 -0.002 0.000 0.251 300 G HA3 -0.206 3.754 3.960 -0.002 0.000 0.251 300 G C -0.091 174.776 174.900 -0.055 0.000 1.008 300 G CA -0.257 44.817 45.100 -0.043 0.000 0.724 300 G HN 0.276 nan 8.290 nan 0.000 0.514 301 I N 2.442 122.970 120.570 -0.071 0.000 2.310 301 I HA 0.387 4.557 4.170 -0.002 0.000 0.287 301 I C 0.969 177.030 176.117 -0.094 0.000 1.073 301 I CA -0.545 60.701 61.300 -0.091 0.000 1.216 301 I CB 0.075 38.004 38.000 -0.119 0.000 1.415 301 I HN 0.332 nan 8.210 nan 0.000 0.480 302 S N 3.329 118.989 115.700 -0.067 0.000 2.767 302 S HA 0.573 5.042 4.470 -0.002 0.000 0.300 302 S C 0.482 175.060 174.600 -0.037 0.000 1.123 302 S CA -0.284 57.887 58.200 -0.049 0.000 0.992 302 S CB 1.950 65.131 63.200 -0.032 0.000 1.138 302 S HN 0.709 nan 8.310 nan 0.000 0.550 303 D N 1.409 121.801 120.400 -0.013 0.000 4.006 303 D HA -0.245 4.394 4.640 -0.002 0.000 0.295 303 D C 1.009 177.309 176.300 0.001 0.000 0.670 303 D CA 1.766 55.768 54.000 0.004 0.000 0.851 303 D CB -1.531 39.271 40.800 0.004 0.000 0.365 303 D HN 0.971 nan 8.370 nan 0.000 0.282 304 G N -0.505 108.294 108.800 -0.002 0.000 3.814 304 G HA2 0.534 4.493 3.960 -0.002 0.000 0.293 304 G HA3 0.534 4.493 3.960 -0.002 0.000 0.293 304 G C 0.193 175.077 174.900 -0.026 0.000 1.243 304 G CA 0.109 45.206 45.100 -0.005 0.000 1.053 304 G HN 0.740 nan 8.290 nan 0.000 0.562 305 A N 0.768 123.562 122.820 -0.042 0.000 2.425 305 A HA 0.654 4.974 4.320 -0.002 0.000 0.242 305 A C 0.905 178.434 177.584 -0.091 0.000 1.077 305 A CA 0.488 52.487 52.037 -0.063 0.000 0.781 305 A CB 0.336 19.296 19.000 -0.068 0.000 1.020 305 A HN 0.684 nan 8.150 nan 0.000 0.494 306 T N -0.901 113.582 114.554 -0.117 0.000 2.926 306 T HA 0.796 5.145 4.350 -0.002 0.000 0.289 306 T C -0.312 174.228 174.700 -0.267 0.000 1.054 306 T CA -0.746 61.243 62.100 -0.186 0.000 1.015 306 T CB 1.186 69.966 68.868 -0.147 0.000 1.167 306 T HN 0.568 nan 8.240 nan 0.000 0.526 307 M N 0.655 119.959 119.600 -0.493 0.000 2.593 307 M HA 0.558 5.037 4.480 -0.002 0.000 0.290 307 M C -0.653 175.287 176.300 -0.600 0.000 1.244 307 M CA -0.812 54.156 55.300 -0.554 0.000 0.857 307 M CB 2.923 35.124 32.600 -0.665 0.000 1.738 307 M HN 0.619 nan 8.290 nan 0.000 0.461 311 C N 2.437 121.539 119.300 -0.330 0.000 3.318 311 C HA 1.081 5.540 4.460 -0.002 0.000 0.322 311 C C 0.212 174.970 174.990 -0.386 0.000 1.398 311 C CA 0.033 58.846 59.018 -0.340 0.000 1.339 311 C CB 1.276 28.913 27.740 -0.172 0.000 1.668 311 C HN 1.887 nan 8.230 nan 0.000 0.462 312 G N 0.550 109.156 108.800 -0.323 0.000 2.240 312 G HA2 0.437 4.396 3.960 -0.002 0.000 0.199 312 G HA3 0.437 4.396 3.960 -0.002 0.000 0.199 312 G C -0.877 173.896 174.900 -0.211 0.000 1.342 312 G CA 0.164 45.101 45.100 -0.271 0.000 1.145 312 G HN 1.381 nan 8.290 nan 0.000 0.477 313 T N 2.624 117.104 114.554 -0.124 0.000 2.879 313 T HA 0.602 4.951 4.350 -0.002 0.000 0.290 313 T C -1.687 173.056 174.700 0.071 0.000 0.993 313 T CA -0.617 61.469 62.100 -0.022 0.000 0.975 313 T CB 2.662 71.535 68.868 0.009 0.000 0.981 313 T HN 0.230 nan 8.240 nan 0.000 0.439 314 P HA -0.156 nan 4.420 nan 0.000 0.215 314 P C 1.131 178.558 177.300 0.211 0.000 1.163 314 P CA 1.305 64.452 63.100 0.080 0.000 0.894 314 P CB 0.266 31.796 31.700 -0.283 0.000 0.791 315 E N -2.416 117.910 120.200 0.210 0.000 2.265 315 E HA -0.158 4.191 4.350 -0.002 0.000 0.196 315 E C 1.298 177.954 176.600 0.094 0.000 0.996 315 E CA 1.044 57.545 56.400 0.168 0.000 0.832 315 E CB -0.669 29.107 29.700 0.128 0.000 0.756 315 E HN 0.480 nan 8.360 nan 0.000 0.491 316 Y N -0.402 120.003 120.300 0.176 0.000 2.449 316 Y HA 0.239 4.788 4.550 -0.001 0.000 0.254 316 Y C 0.285 176.350 175.900 0.274 0.000 1.140 316 Y CA -0.389 57.852 58.100 0.235 0.000 1.272 316 Y CB 0.322 38.858 38.460 0.127 0.000 1.114 316 Y HN -0.119 nan 8.280 nan 0.000 0.525 317 L N 1.414 122.767 121.223 0.217 0.000 2.559 317 L HA 0.087 4.427 4.340 -0.002 0.000 0.274 317 L C 0.847 177.558 176.870 -0.264 0.000 1.205 317 L CA -0.395 54.411 54.840 -0.056 0.000 0.907 317 L CB 0.098 42.040 42.059 -0.196 0.000 1.153 317 L HN 0.141 nan 8.230 nan 0.000 0.490 318 A N 6.302 128.766 122.820 -0.594 0.000 2.483 318 A HA 0.227 4.546 4.320 -0.002 0.000 0.238 318 A C -1.411 175.619 177.584 -0.922 0.000 1.070 318 A CA -0.982 50.256 52.037 -1.331 0.000 0.770 318 A CB -0.008 18.509 19.000 -0.806 0.000 1.008 318 A HN 0.621 nan 8.150 nan 0.000 0.497 319 P HA -0.194 nan 4.420 nan 0.000 0.216 319 P C 1.343 178.404 177.300 -0.398 0.000 1.150 319 P CA 1.560 64.303 63.100 -0.595 0.000 0.837 319 P CB 0.077 31.459 31.700 -0.529 0.000 0.786 320 E N 0.083 120.067 120.200 -0.360 0.000 2.204 320 E HA -0.101 4.248 4.350 -0.002 0.000 0.195 320 E C 1.707 178.175 176.600 -0.219 0.000 0.990 320 E CA 1.231 57.502 56.400 -0.215 0.000 0.821 320 E CB -1.363 28.266 29.700 -0.118 0.000 0.750 320 E HN 0.104 nan 8.360 nan 0.000 0.477 321 V N 1.565 121.263 119.914 -0.359 0.000 2.759 321 V HA -0.158 3.961 4.120 -0.002 0.000 0.256 321 V C 2.327 178.300 176.094 -0.202 0.000 1.080 321 V CA 1.114 63.176 62.300 -0.398 0.000 1.101 321 V CB -0.532 30.928 31.823 -0.604 0.000 0.698 321 V HN 0.216 nan 8.190 nan 0.000 0.477 322 L N -0.261 120.800 121.223 -0.270 0.000 2.645 322 L HA 0.174 4.514 4.340 -0.002 0.000 0.235 322 L C 0.713 177.426 176.870 -0.262 0.000 1.150 322 L CA 0.375 55.029 54.840 -0.310 0.000 0.911 322 L CB -0.309 41.536 42.059 -0.357 0.000 1.077 322 L HN 0.395 nan 8.230 nan 0.000 0.438 323 E N -0.869 119.209 120.200 -0.202 0.000 2.264 323 E HA 0.246 4.595 4.350 -0.002 0.000 0.260 323 E C -0.732 175.789 176.600 -0.131 0.000 0.961 323 E CA -1.018 55.291 56.400 -0.152 0.000 0.834 323 E CB 1.328 30.963 29.700 -0.109 0.000 1.230 323 E HN -0.036 nan 8.360 nan 0.000 0.412 324 D N 1.118 121.453 120.400 -0.107 0.000 2.352 324 D HA 0.013 4.652 4.640 -0.002 0.000 0.238 324 D C 0.642 176.920 176.300 -0.037 0.000 1.286 324 D CA 0.390 54.340 54.000 -0.083 0.000 0.923 324 D CB 0.319 41.077 40.800 -0.070 0.000 1.146 324 D HN 0.372 nan 8.370 nan 0.000 0.471 325 N N -0.134 118.553 118.700 -0.023 0.000 3.558 325 N HA -0.188 4.551 4.740 -0.002 0.000 0.226 325 N C -1.130 174.400 175.510 0.032 0.000 0.886 325 N CA 1.015 54.062 53.050 -0.005 0.000 0.948 325 N CB -0.689 37.790 38.487 -0.014 0.000 0.896 325 N HN 0.583 nan 8.380 nan 0.000 0.604 326 D N -0.501 119.906 120.400 0.011 0.000 2.332 326 D HA 0.570 5.209 4.640 -0.002 0.000 0.252 326 D C -0.097 176.233 176.300 0.050 0.000 1.050 326 D CA -0.078 53.907 54.000 -0.026 0.000 0.970 326 D CB 0.498 41.237 40.800 -0.102 0.000 1.141 326 D HN 0.585 nan 8.370 nan 0.000 0.485 327 Y N -2.907 117.375 120.300 -0.030 0.000 2.609 327 Y HA 0.751 5.300 4.550 -0.001 0.000 0.342 327 Y C 0.002 175.885 175.900 -0.028 0.000 1.058 327 Y CA -1.404 56.676 58.100 -0.034 0.000 1.055 327 Y CB 1.177 39.609 38.460 -0.047 0.000 1.292 327 Y HN 0.549 nan 8.280 nan 0.000 0.476 328 G N 0.367 109.249 108.800 0.136 0.000 2.753 328 G HA2 0.403 4.362 3.960 -0.002 0.000 0.285 328 G HA3 0.403 4.362 3.960 -0.002 0.000 0.285 328 G C -0.024 174.941 174.900 0.108 0.000 1.344 328 G CA -1.070 44.059 45.100 0.049 0.000 1.050 328 G HN 0.945 nan 8.290 nan 0.000 0.532 329 R N -1.313 119.205 120.500 0.030 0.000 2.316 329 R HA 0.214 4.553 4.340 -0.002 0.000 0.202 329 R C 1.931 178.303 176.300 0.120 0.000 1.029 329 R CA 1.162 57.243 56.100 -0.030 0.000 1.018 329 R CB -0.228 29.907 30.300 -0.275 0.000 0.888 329 R HN 0.329 nan 8.270 nan 0.000 0.471 330 A N 1.947 124.900 122.820 0.221 0.000 2.125 330 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 330 A C 2.324 180.091 177.584 0.305 0.000 1.156 330 A CA 1.287 53.540 52.037 0.360 0.000 0.671 330 A CB -0.517 18.670 19.000 0.312 0.000 0.794 330 A HN 0.343 nan 8.150 nan 0.000 0.459 331 V N -1.855 118.178 119.914 0.198 0.000 2.469 331 V HA -0.267 3.852 4.120 -0.002 0.000 0.251 331 V C 1.740 177.948 176.094 0.190 0.000 1.064 331 V CA 2.498 64.890 62.300 0.153 0.000 1.066 331 V CB -0.863 30.981 31.823 0.035 0.000 0.667 331 V HN 0.399 nan 8.190 nan 0.000 0.461 332 D N -0.012 120.441 120.400 0.088 0.000 2.117 332 D HA -0.154 4.486 4.640 -0.002 0.000 0.197 332 D C 1.799 178.055 176.300 -0.074 0.000 0.987 332 D CA 1.997 55.966 54.000 -0.052 0.000 0.829 332 D CB -0.379 40.298 40.800 -0.205 0.000 0.961 332 D HN 0.762 nan 8.370 nan 0.000 0.460 333 W N 0.335 121.771 121.300 0.228 0.000 2.436 333 W HA -0.056 4.603 4.660 -0.002 0.000 0.284 333 W C 2.387 179.031 176.519 0.208 0.000 1.225 333 W CA -0.304 57.146 57.345 0.175 0.000 1.271 333 W CB -0.419 29.134 29.460 0.155 0.000 1.114 333 W HN 0.070 nan 8.180 nan 0.000 0.559 334 W N 1.633 123.102 121.300 0.282 0.000 2.358 334 W HA -0.156 4.503 4.660 -0.002 0.000 0.303 334 W C 1.922 178.555 176.519 0.190 0.000 1.208 334 W CA 2.282 59.747 57.345 0.199 0.000 1.274 334 W CB -1.001 28.541 29.460 0.137 0.000 1.138 334 W HN -0.027 nan 8.180 nan 0.000 0.515 335 G N 1.781 110.814 108.800 0.390 0.000 2.459 335 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.217 335 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.217 335 G C 1.412 176.435 174.900 0.205 0.000 1.183 335 G CA 1.381 46.666 45.100 0.309 0.000 0.776 335 G HN 0.299 nan 8.290 nan 0.000 0.552 336 L N 1.761 123.092 121.223 0.180 0.000 1.990 336 L HA 0.008 4.347 4.340 -0.002 0.000 0.213 336 L C 2.868 179.818 176.870 0.134 0.000 1.072 336 L CA 2.650 57.602 54.840 0.186 0.000 0.755 336 L CB -1.147 41.093 42.059 0.303 0.000 0.889 336 L HN 0.201 nan 8.230 nan 0.000 0.432 337 G N -1.099 107.740 108.800 0.064 0.000 2.513 337 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.219 337 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.219 337 G C 1.531 176.367 174.900 -0.107 0.000 1.160 337 G CA 1.418 46.476 45.100 -0.071 0.000 0.767 337 G HN 0.387 nan 8.290 nan 0.000 0.571 338 V N 1.190 120.999 119.914 -0.175 0.000 2.307 338 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 338 V C 3.201 179.328 176.094 0.056 0.000 1.045 338 V CA 1.840 64.051 62.300 -0.149 0.000 1.024 338 V CB -0.589 31.096 31.823 -0.231 0.000 0.651 338 V HN 0.426 nan 8.190 nan 0.000 0.449 339 V N -2.669 117.354 119.914 0.182 0.000 2.358 339 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 339 V C 2.410 178.597 176.094 0.155 0.000 1.047 339 V CA 1.758 64.186 62.300 0.213 0.000 1.035 339 V CB -0.918 31.039 31.823 0.223 0.000 0.658 339 V HN 0.350 nan 8.190 nan 0.000 0.452 340 M N -0.396 119.280 119.600 0.127 0.000 2.108 340 M HA -0.132 4.347 4.480 -0.002 0.000 0.261 340 M C 2.331 178.655 176.300 0.039 0.000 1.066 340 M CA 2.175 57.523 55.300 0.080 0.000 1.107 340 M CB -1.394 31.213 32.600 0.012 0.000 1.356 340 M HN 0.589 nan 8.290 nan 0.000 0.406 341 Y N 1.380 121.636 120.300 -0.073 0.000 2.145 341 Y HA -0.231 4.318 4.550 -0.001 0.000 0.286 341 Y C 2.248 178.098 175.900 -0.084 0.000 1.145 341 Y CA 2.036 60.077 58.100 -0.098 0.000 1.148 341 Y CB -0.182 38.175 38.460 -0.171 0.000 0.981 341 Y HN 0.352 nan 8.280 nan 0.000 0.507 342 E N -0.439 119.832 120.200 0.118 0.000 2.077 342 E HA -0.244 4.106 4.350 -0.002 0.000 0.193 342 E C 2.223 178.775 176.600 -0.079 0.000 0.989 342 E CA 1.605 58.023 56.400 0.029 0.000 0.800 342 E CB -0.243 29.494 29.700 0.062 0.000 0.746 342 E HN 0.540 nan 8.360 nan 0.000 0.452 343 M N -0.312 119.275 119.600 -0.023 0.000 2.159 343 M HA -0.167 4.312 4.480 -0.002 0.000 0.263 343 M C 2.166 178.440 176.300 -0.044 0.000 1.063 343 M CA 1.475 56.762 55.300 -0.022 0.000 1.110 343 M CB -0.057 32.705 32.600 0.269 0.000 1.374 343 M HN 0.180 nan 8.290 nan 0.000 0.411 344 M N -2.019 117.537 119.600 -0.073 0.000 2.545 344 M HA -0.023 4.456 4.480 -0.002 0.000 0.264 344 M C 1.597 177.783 176.300 -0.190 0.000 1.155 344 M CA 0.585 55.829 55.300 -0.094 0.000 1.162 344 M CB 0.368 32.909 32.600 -0.099 0.000 1.330 344 M HN 0.315 nan 8.290 nan 0.000 0.479 345 C N 0.050 119.154 119.300 -0.327 0.000 2.926 345 C HA 0.409 4.869 4.460 -0.002 0.000 0.272 345 C C 1.656 176.508 174.990 -0.230 0.000 1.249 345 C CA 0.011 58.805 59.018 -0.374 0.000 1.691 345 C CB -0.664 26.580 27.740 -0.826 0.000 1.983 345 C HN 0.820 nan 8.230 nan 0.000 0.615 346 G N 2.146 110.832 108.800 -0.191 0.000 2.153 346 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.252 346 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.252 346 G C 0.014 174.851 174.900 -0.105 0.000 0.994 346 G CA 0.729 45.735 45.100 -0.156 0.000 0.698 346 G HN 0.822 nan 8.290 nan 0.000 0.521 347 R N -1.835 118.633 120.500 -0.053 0.000 2.712 347 R HA 0.690 5.029 4.340 -0.002 0.000 0.272 347 R C -0.393 175.952 176.300 0.075 0.000 1.032 347 R CA -1.344 54.750 56.100 -0.010 0.000 0.874 347 R CB 0.684 30.978 30.300 -0.009 0.000 1.256 347 R HN 0.131 nan 8.270 nan 0.000 0.468 348 L N 2.077 123.293 121.223 -0.012 0.000 2.483 348 L HA 0.153 4.492 4.340 -0.002 0.000 0.276 348 L C -1.164 175.589 176.870 -0.194 0.000 1.213 348 L CA -1.534 53.258 54.840 -0.079 0.000 0.843 348 L CB 0.691 42.700 42.059 -0.085 0.000 1.107 348 L HN 0.629 nan 8.230 nan 0.000 0.487 349 P HA -0.111 nan 4.420 nan 0.000 0.219 349 P C -0.291 176.328 177.300 -1.136 0.000 1.150 349 P CA 1.345 63.621 63.100 -1.373 0.000 0.814 349 P CB 0.175 30.709 31.700 -1.944 0.000 0.787 350 F N -1.414 118.432 119.950 -0.172 0.000 2.556 350 F HA 0.553 5.079 4.527 -0.002 0.000 0.314 350 F C -0.385 175.464 175.800 0.082 0.000 1.106 350 F CA -1.166 56.812 58.000 -0.038 0.000 0.911 350 F CB 1.572 40.567 39.000 -0.008 0.000 1.190 350 F HN -0.244 nan 8.300 nan 0.000 0.448 351 Y N 2.936 123.301 120.300 0.107 0.000 2.480 351 Y HA 0.529 5.078 4.550 -0.001 0.000 0.329 351 Y C -1.692 174.233 175.900 0.043 0.000 1.127 351 Y CA -1.027 57.108 58.100 0.058 0.000 1.037 351 Y CB 1.666 40.139 38.460 0.021 0.000 1.320 351 Y HN 0.716 nan 8.280 nan 0.000 0.446 352 N N 3.936 122.073 118.700 -0.938 0.000 2.555 352 N HA 0.094 4.833 4.740 -0.002 0.000 0.265 352 N C -0.283 174.702 175.510 -0.875 0.000 1.135 352 N CA -0.137 52.403 53.050 -0.851 0.000 0.925 352 N CB 2.062 40.343 38.487 -0.344 0.000 1.662 352 N HN 0.942 nan 8.380 nan 0.000 0.489 353 Q N 0.270 119.697 119.800 -0.623 0.000 2.297 353 Q HA 0.017 4.356 4.340 -0.002 0.000 0.204 353 Q C -0.281 175.537 176.000 -0.303 0.000 0.962 353 Q CA 0.858 56.463 55.803 -0.330 0.000 0.879 353 Q CB 0.108 28.771 28.738 -0.125 0.000 0.947 353 Q HN 0.373 nan 8.270 nan 0.000 0.462 354 D N 0.505 120.741 120.400 -0.275 0.000 2.339 354 D HA 0.043 4.682 4.640 -0.002 0.000 0.256 354 D C 0.111 176.257 176.300 -0.257 0.000 1.214 354 D CA -0.017 53.835 54.000 -0.247 0.000 0.877 354 D CB 0.660 41.359 40.800 -0.169 0.000 1.111 354 D HN 0.275 nan 8.370 nan 0.000 0.478 355 H N 2.287 121.145 119.070 -0.354 0.000 2.389 355 H HA -0.067 4.488 4.556 -0.002 0.000 0.299 355 H C 1.340 176.234 175.328 -0.724 0.000 1.081 355 H CA 0.777 56.405 56.048 -0.699 0.000 1.345 355 H CB 0.698 30.039 29.762 -0.702 0.000 1.393 355 H HN 0.560 nan 8.280 nan 0.000 0.520 356 E N 0.623 120.705 120.200 -0.196 0.000 2.085 356 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 356 E C 2.289 178.843 176.600 -0.076 0.000 0.994 356 E CA 0.715 57.075 56.400 -0.067 0.000 0.801 356 E CB 0.111 29.799 29.700 -0.020 0.000 0.743 356 E HN 0.376 nan 8.360 nan 0.000 0.453 357 R N 0.325 120.755 120.500 -0.116 0.000 2.075 357 R HA -0.113 4.226 4.340 -0.002 0.000 0.232 357 R C 2.491 178.731 176.300 -0.100 0.000 1.126 357 R CA 0.679 56.723 56.100 -0.094 0.000 0.963 357 R CB -0.674 29.561 30.300 -0.108 0.000 0.858 357 R HN 0.187 nan 8.270 nan 0.000 0.435 358 L N 0.429 121.543 121.223 -0.181 0.000 2.056 358 L HA -0.056 4.283 4.340 -0.002 0.000 0.207 358 L C 2.005 178.859 176.870 -0.025 0.000 1.078 358 L CA 1.605 56.355 54.840 -0.150 0.000 0.749 358 L CB -0.647 41.267 42.059 -0.242 0.000 0.901 358 L HN 0.038 nan 8.230 nan 0.000 0.433 359 F N -0.193 119.733 119.950 -0.041 0.000 2.234 359 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 359 F C 2.528 178.261 175.800 -0.112 0.000 1.087 359 F CA 0.833 58.787 58.000 -0.078 0.000 1.340 359 F CB -0.173 38.804 39.000 -0.039 0.000 1.031 359 F HN 0.271 nan 8.300 nan 0.000 0.500 360 E N 1.288 121.538 120.200 0.084 0.000 2.077 360 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 360 E C 2.182 178.752 176.600 -0.050 0.000 0.989 360 E CA 0.957 57.361 56.400 0.006 0.000 0.800 360 E CB -0.137 29.564 29.700 0.001 0.000 0.746 360 E HN 0.418 nan 8.360 nan 0.000 0.452 361 L N 0.541 121.730 121.223 -0.056 0.000 2.017 361 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 361 L C 2.577 179.182 176.870 -0.442 0.000 1.073 361 L CA 1.065 55.849 54.840 -0.092 0.000 0.745 361 L CB -0.373 41.721 42.059 0.057 0.000 0.894 361 L HN 0.267 nan 8.230 nan 0.000 0.432 362 I N -0.359 119.897 120.570 -0.524 0.000 2.208 362 I HA -0.340 3.829 4.170 -0.002 0.000 0.245 362 I C 2.364 178.188 176.117 -0.488 0.000 1.097 362 I CA 1.513 62.354 61.300 -0.765 0.000 1.363 362 I CB -0.174 37.640 38.000 -0.310 0.000 1.051 362 I HN 0.237 nan 8.210 nan 0.000 0.413 363 L N -0.784 120.273 121.223 -0.276 0.000 2.179 363 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 363 L C 2.245 179.041 176.870 -0.123 0.000 1.096 363 L CA 0.779 55.507 54.840 -0.188 0.000 0.779 363 L CB -0.137 41.843 42.059 -0.132 0.000 0.922 363 L HN 0.260 nan 8.230 nan 0.000 0.443 364 M N -1.722 117.814 119.600 -0.106 0.000 2.653 364 M HA 0.166 4.645 4.480 -0.002 0.000 0.259 364 M C 0.560 176.863 176.300 0.005 0.000 1.244 364 M CA 0.278 55.554 55.300 -0.039 0.000 1.163 364 M CB -0.424 32.161 32.600 -0.025 0.000 1.309 364 M HN -0.086 nan 8.290 nan 0.000 0.509 365 E N 2.181 122.392 120.200 0.018 0.000 2.301 365 E HA 0.210 4.559 4.350 -0.002 0.000 0.275 365 E C -0.704 176.042 176.600 0.243 0.000 1.030 365 E CA 0.070 56.554 56.400 0.141 0.000 0.852 365 E CB 0.833 30.672 29.700 0.231 0.000 1.060 365 E HN 0.118 nan 8.360 nan 0.000 0.401 366 E N 3.230 123.521 120.200 0.152 0.000 2.338 366 E HA 0.161 4.510 4.350 -0.002 0.000 0.272 366 E C 0.163 176.774 176.600 0.019 0.000 1.029 366 E CA -0.339 56.123 56.400 0.102 0.000 0.872 366 E CB 0.633 30.357 29.700 0.041 0.000 1.015 366 E HN 0.531 nan 8.360 nan 0.000 0.417 367 I N 0.132 120.642 120.570 -0.101 0.000 2.634 367 I HA 0.250 4.419 4.170 -0.002 0.000 0.284 367 I C -0.089 175.702 176.117 -0.543 0.000 1.124 367 I CA -0.326 60.712 61.300 -0.435 0.000 1.417 367 I CB 0.579 38.245 38.000 -0.556 0.000 1.396 367 I HN 0.292 nan 8.210 nan 0.000 0.571 368 R N 4.480 124.676 120.500 -0.507 0.000 2.732 368 R HA 0.680 5.019 4.340 -0.002 0.000 0.278 368 R C -1.517 174.492 176.300 -0.484 0.000 0.976 368 R CA -0.592 55.255 56.100 -0.422 0.000 0.963 368 R CB 1.850 32.052 30.300 -0.163 0.000 1.150 368 R HN 0.512 nan 8.270 nan 0.000 0.478 369 F N 0.937 120.910 119.950 0.038 0.000 2.532 369 F HA 0.419 4.945 4.527 -0.001 0.000 0.321 369 F C -1.778 173.998 175.800 -0.039 0.000 1.089 369 F CA -2.867 55.124 58.000 -0.015 0.000 0.926 369 F CB 0.800 39.788 39.000 -0.020 0.000 1.168 369 F HN 0.261 nan 8.300 nan 0.000 0.459 370 P HA 0.200 nan 4.420 nan 0.000 0.267 370 P C 0.575 177.911 177.300 0.061 0.000 1.200 370 P CA -0.179 62.947 63.100 0.044 0.000 0.772 370 P CB 0.793 32.485 31.700 -0.013 0.000 0.855 371 R N 0.751 121.274 120.500 0.039 0.000 2.081 371 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 371 R C 1.881 178.186 176.300 0.009 0.000 1.131 371 R CA 2.034 58.153 56.100 0.031 0.000 0.960 371 R CB -1.025 29.288 30.300 0.021 0.000 0.856 371 R HN 0.662 nan 8.270 nan 0.000 0.436 372 T N -0.747 113.807 114.554 -0.000 0.000 3.051 372 T HA -0.012 4.337 4.350 -0.002 0.000 0.269 372 T C 0.833 175.522 174.700 -0.018 0.000 1.127 372 T CA 0.081 62.175 62.100 -0.010 0.000 1.107 372 T CB -0.134 68.727 68.868 -0.012 0.000 0.898 372 T HN -0.070 nan 8.240 nan 0.000 0.517 373 L N 3.707 124.916 121.223 -0.023 0.000 2.485 373 L HA 0.265 4.604 4.340 -0.002 0.000 0.275 373 L C 0.807 177.643 176.870 -0.056 0.000 1.207 373 L CA 0.036 54.849 54.840 -0.044 0.000 0.855 373 L CB 0.551 42.572 42.059 -0.065 0.000 1.114 373 L HN 0.448 nan 8.230 nan 0.000 0.485 374 S N 5.383 121.060 115.700 -0.038 0.000 2.579 374 S HA 0.279 4.748 4.470 -0.002 0.000 0.275 374 S C -1.647 172.915 174.600 -0.063 0.000 1.345 374 S CA -0.725 57.458 58.200 -0.029 0.000 1.031 374 S CB 0.588 63.795 63.200 0.012 0.000 0.892 374 S HN 0.627 nan 8.310 nan 0.000 0.529 375 P HA -0.179 nan 4.420 nan 0.000 0.215 375 P C 1.351 178.621 177.300 -0.050 0.000 1.153 375 P CA 1.412 64.468 63.100 -0.075 0.000 0.853 375 P CB -0.101 31.573 31.700 -0.044 0.000 0.788 376 E N 0.399 120.615 120.200 0.026 0.000 2.208 376 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 376 E C 2.035 178.728 176.600 0.155 0.000 0.988 376 E CA 1.175 57.659 56.400 0.139 0.000 0.828 376 E CB -1.131 28.669 29.700 0.168 0.000 0.763 376 E HN 0.147 nan 8.360 nan 0.000 0.478 377 A N 2.398 125.268 122.820 0.083 0.000 1.858 377 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 377 A C 2.213 179.616 177.584 -0.302 0.000 1.190 377 A CA 1.842 53.788 52.037 -0.153 0.000 0.617 377 A CB -0.432 18.529 19.000 -0.065 0.000 0.827 377 A HN 0.174 nan 8.150 nan 0.000 0.443 378 K N -0.441 119.734 120.400 -0.376 0.000 2.063 378 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 378 K C 2.470 178.794 176.600 -0.460 0.000 1.048 378 K CA 1.456 57.273 56.287 -0.783 0.000 0.928 378 K CB -0.271 31.671 32.500 -0.929 0.000 0.713 378 K HN 0.446 nan 8.250 nan 0.000 0.442 379 S N 1.070 116.655 115.700 -0.192 0.000 2.368 379 S HA -0.138 4.331 4.470 -0.002 0.000 0.225 379 S C 1.929 176.514 174.600 -0.025 0.000 1.030 379 S CA 0.999 59.202 58.200 0.005 0.000 0.999 379 S CB -0.193 63.109 63.200 0.169 0.000 0.844 379 S HN 0.235 nan 8.310 nan 0.000 0.459 380 L N 1.579 122.668 121.223 -0.223 0.000 2.017 380 L HA 0.064 4.403 4.340 -0.002 0.000 0.208 380 L C 2.182 178.890 176.870 -0.270 0.000 1.073 380 L CA 1.720 56.226 54.840 -0.556 0.000 0.745 380 L CB -0.622 41.008 42.059 -0.714 0.000 0.894 380 L HN 0.382 nan 8.230 nan 0.000 0.432 381 L N -0.727 120.389 121.223 -0.178 0.000 2.046 381 L HA -0.183 4.157 4.340 -0.002 0.000 0.208 381 L C 2.685 179.620 176.870 0.108 0.000 1.077 381 L CA 1.138 55.984 54.840 0.010 0.000 0.747 381 L CB -1.016 41.165 42.059 0.203 0.000 0.896 381 L HN 0.380 nan 8.230 nan 0.000 0.432 382 A N 0.382 123.297 122.820 0.159 0.000 1.940 382 A HA -0.137 4.183 4.320 -0.002 0.000 0.219 382 A C 2.394 180.053 177.584 0.124 0.000 1.176 382 A CA 1.866 54.028 52.037 0.209 0.000 0.631 382 A CB -1.157 17.965 19.000 0.203 0.000 0.814 382 A HN 0.452 nan 8.150 nan 0.000 0.446 383 G N -0.489 108.346 108.800 0.058 0.000 2.394 383 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.214 383 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.214 383 G C 1.548 176.489 174.900 0.069 0.000 1.176 383 G CA 0.862 45.997 45.100 0.058 0.000 0.786 383 G HN 0.413 nan 8.290 nan 0.000 0.533 384 L N -0.058 121.180 121.223 0.026 0.000 2.093 384 L HA 0.141 4.480 4.340 -0.002 0.000 0.208 384 L C 1.867 178.794 176.870 0.095 0.000 1.085 384 L CA 0.526 55.411 54.840 0.075 0.000 0.755 384 L CB -0.174 41.905 42.059 0.034 0.000 0.904 384 L HN 0.127 nan 8.230 nan 0.000 0.435 385 L N -0.025 121.193 121.223 -0.009 0.000 2.851 385 L HA 0.117 4.456 4.340 -0.002 0.000 0.237 385 L C 0.203 177.246 176.870 0.288 0.000 1.257 385 L CA -0.316 54.449 54.840 -0.124 0.000 1.061 385 L CB -0.269 41.568 42.059 -0.370 0.000 1.372 385 L HN -0.042 nan 8.230 nan 0.000 0.493 386 K N 1.062 121.653 120.400 0.318 0.000 2.383 386 K HA 0.052 4.371 4.320 -0.002 0.000 0.286 386 K C 1.048 177.872 176.600 0.374 0.000 1.051 386 K CA 0.238 56.702 56.287 0.295 0.000 0.974 386 K CB 0.718 33.340 32.500 0.204 0.000 0.968 386 K HN 0.041 nan 8.250 nan 0.000 0.475 387 K N 1.378 121.955 120.400 0.295 0.000 2.097 387 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 387 K C 0.192 176.821 176.600 0.047 0.000 1.049 387 K CA 1.093 57.467 56.287 0.145 0.000 0.933 387 K CB 0.026 32.571 32.500 0.074 0.000 0.717 387 K HN 0.576 nan 8.250 nan 0.000 0.442 388 D N 0.725 121.174 120.400 0.081 0.000 2.325 388 D HA 0.028 4.667 4.640 -0.002 0.000 0.251 388 D C -1.662 174.690 176.300 0.088 0.000 1.196 388 D CA -2.389 51.645 54.000 0.057 0.000 0.866 388 D CB 1.331 42.165 40.800 0.057 0.000 1.101 388 D HN -0.075 nan 8.370 nan 0.000 0.476 389 P HA -0.145 nan 4.420 nan 0.000 0.218 389 P C 0.896 178.262 177.300 0.111 0.000 1.149 389 P CA 1.000 64.168 63.100 0.113 0.000 0.817 389 P CB 0.450 32.205 31.700 0.092 0.000 0.785 390 K N -0.185 120.263 120.400 0.080 0.000 2.148 390 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 390 K C 2.209 178.852 176.600 0.071 0.000 1.050 390 K CA 1.130 57.459 56.287 0.070 0.000 0.942 390 K CB -0.138 32.392 32.500 0.051 0.000 0.724 390 K HN 0.289 nan 8.250 nan 0.000 0.446 391 Q N 0.193 120.040 119.800 0.078 0.000 2.392 391 Q HA 0.037 4.376 4.340 -0.002 0.000 0.203 391 Q C 0.388 176.445 176.000 0.095 0.000 0.917 391 Q CA -0.144 55.706 55.803 0.078 0.000 0.939 391 Q CB 0.489 29.273 28.738 0.077 0.000 1.063 391 Q HN 0.136 nan 8.270 nan 0.000 0.516 392 R N 1.403 121.976 120.500 0.121 0.000 2.543 392 R HA 0.084 4.423 4.340 -0.002 0.000 0.277 392 R C -0.496 175.860 176.300 0.094 0.000 1.074 392 R CA -0.306 55.883 56.100 0.147 0.000 1.076 392 R CB 0.371 30.804 30.300 0.223 0.000 0.993 392 R HN 0.022 nan 8.270 nan 0.000 0.459 393 L N 4.827 126.088 121.223 0.063 0.000 2.534 393 L HA 0.126 4.465 4.340 -0.002 0.000 0.271 393 L C 1.094 177.856 176.870 -0.181 0.000 1.178 393 L CA 2.033 56.854 54.840 -0.032 0.000 0.907 393 L CB 0.806 42.843 42.059 -0.035 0.000 1.164 393 L HN 0.995 nan 8.230 nan 0.000 0.482 394 G N 2.826 111.445 108.800 -0.302 0.000 2.195 394 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.246 394 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.246 394 G C 0.868 175.691 174.900 -0.128 0.000 0.984 394 G CA 0.307 45.033 45.100 -0.622 0.000 0.633 394 G HN 1.188 nan 8.290 nan 0.000 0.525 395 G N 0.607 109.440 108.800 0.054 0.000 2.813 395 G HA2 0.469 4.428 3.960 -0.002 0.000 0.209 395 G HA3 0.469 4.428 3.960 -0.002 0.000 0.209 395 G C 1.079 176.047 174.900 0.113 0.000 1.150 395 G CA 1.196 46.397 45.100 0.170 0.000 0.785 395 G HN 1.223 nan 8.290 nan 0.000 0.535 396 G N 0.379 109.214 108.800 0.059 0.000 2.553 396 G HA2 0.406 4.365 3.960 -0.002 0.000 0.278 396 G HA3 0.406 4.365 3.960 -0.002 0.000 0.278 396 G C -1.035 173.899 174.900 0.056 0.000 1.349 396 G CA -0.568 44.560 45.100 0.047 0.000 1.037 396 G HN -0.008 nan 8.290 nan 0.000 0.508 397 P HA -0.030 nan 4.420 nan 0.000 0.221 397 P C 1.952 179.277 177.300 0.042 0.000 1.150 397 P CA 1.525 64.650 63.100 0.043 0.000 0.800 397 P CB 0.169 31.886 31.700 0.028 0.000 0.787 398 S N -2.054 113.659 115.700 0.022 0.000 2.561 398 S HA -0.037 4.432 4.470 -0.002 0.000 0.225 398 S C 1.005 175.611 174.600 0.011 0.000 0.977 398 S CA 0.655 58.859 58.200 0.006 0.000 0.926 398 S CB -1.070 62.118 63.200 -0.021 0.000 0.769 398 S HN 0.123 nan 8.310 nan 0.000 0.533 399 D N 1.857 122.288 120.400 0.052 0.000 4.134 399 D HA -0.372 4.267 4.640 -0.002 0.000 0.141 399 D C 1.342 177.596 176.300 -0.077 0.000 0.779 399 D CA 2.224 56.315 54.000 0.151 0.000 1.126 399 D CB -1.547 39.428 40.800 0.293 0.000 0.523 399 D HN 0.542 nan 8.370 nan 0.000 0.513 400 A N -0.705 122.113 122.820 -0.002 0.000 2.067 400 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 400 A C 1.834 179.187 177.584 -0.384 0.000 1.158 400 A CA 1.917 53.798 52.037 -0.260 0.000 0.661 400 A CB -0.317 18.681 19.000 -0.003 0.000 0.801 400 A HN 0.370 nan 8.150 nan 0.000 0.452 401 K N 0.524 120.779 120.400 -0.242 0.000 2.103 401 K HA -0.163 4.157 4.320 -0.002 0.000 0.207 401 K C 1.604 178.085 176.600 -0.200 0.000 1.048 401 K CA 1.494 57.649 56.287 -0.221 0.000 0.930 401 K CB -0.391 32.038 32.500 -0.118 0.000 0.716 401 K HN 0.706 nan 8.250 nan 0.000 0.444 402 E N 0.609 120.688 120.200 -0.202 0.000 2.051 402 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 402 E C 2.119 178.645 176.600 -0.124 0.000 0.991 402 E CA 1.232 57.548 56.400 -0.141 0.000 0.799 402 E CB -0.085 29.524 29.700 -0.153 0.000 0.748 402 E HN -0.000 nan 8.360 nan 0.000 0.449 403 V N 1.274 121.003 119.914 -0.308 0.000 2.358 403 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 403 V C 2.310 178.371 176.094 -0.055 0.000 1.047 403 V CA 1.582 63.754 62.300 -0.214 0.000 1.035 403 V CB -0.422 31.079 31.823 -0.536 0.000 0.658 403 V HN 0.288 nan 8.190 nan 0.000 0.452 404 M N -0.505 118.884 119.600 -0.351 0.000 2.159 404 M HA -0.182 4.297 4.480 -0.002 0.000 0.263 404 M C 2.045 178.441 176.300 0.160 0.000 1.063 404 M CA 1.740 56.754 55.300 -0.477 0.000 1.110 404 M CB -0.378 31.519 32.600 -1.173 0.000 1.374 404 M HN 0.322 nan 8.290 nan 0.000 0.411 405 E N -0.872 119.384 120.200 0.093 0.000 2.502 405 E HA -0.052 4.297 4.350 -0.002 0.000 0.194 405 E C 0.550 177.286 176.600 0.226 0.000 1.062 405 E CA -0.167 56.333 56.400 0.167 0.000 0.867 405 E CB 0.061 29.800 29.700 0.066 0.000 0.888 405 E HN 0.335 nan 8.360 nan 0.000 0.510 406 H N 0.752 119.963 119.070 0.236 0.000 2.790 406 H HA 0.047 4.602 4.556 -0.002 0.000 0.358 406 H C 1.184 176.665 175.328 0.255 0.000 1.103 406 H CA 0.699 56.885 56.048 0.230 0.000 1.426 406 H CB 0.818 30.734 29.762 0.257 0.000 1.424 406 H HN -0.021 nan 8.280 nan 0.000 0.599 407 R N 3.125 123.479 120.500 -0.243 0.000 2.193 407 R HA -0.154 4.185 4.340 -0.002 0.000 0.229 407 R C 1.882 178.247 176.300 0.108 0.000 1.110 407 R CA 1.110 57.174 56.100 -0.060 0.000 0.988 407 R CB -0.215 29.978 30.300 -0.179 0.000 0.871 407 R HN 0.606 nan 8.270 nan 0.000 0.458 408 F N -0.205 119.851 119.950 0.176 0.000 2.202 408 F HA -0.132 4.395 4.527 -0.001 0.000 0.301 408 F C 0.663 176.318 175.800 -0.242 0.000 1.082 408 F CA 1.373 59.323 58.000 -0.083 0.000 1.313 408 F CB 0.044 38.892 39.000 -0.253 0.000 1.024 408 F HN -0.048 nan 8.300 nan 0.000 0.495 409 F N -0.477 119.590 119.950 0.196 0.000 2.668 409 F HA 0.140 4.666 4.527 -0.002 0.000 0.297 409 F C 1.533 177.327 175.800 -0.009 0.000 1.124 409 F CA -0.467 57.566 58.000 0.056 0.000 1.353 409 F CB -0.160 39.057 39.000 0.362 0.000 0.992 409 F HN -0.044 nan 8.300 nan 0.000 0.524 410 L N 0.988 122.259 121.223 0.081 0.000 2.051 410 L HA -0.243 4.096 4.340 -0.002 0.000 0.214 410 L C 2.237 179.100 176.870 -0.012 0.000 1.076 410 L CA 2.247 57.110 54.840 0.038 0.000 0.758 410 L CB -0.830 41.219 42.059 -0.017 0.000 0.890 410 L HN 0.201 nan 8.230 nan 0.000 0.433 411 S N -1.173 114.483 115.700 -0.075 0.000 2.685 411 S HA 0.275 4.744 4.470 -0.002 0.000 0.240 411 S C 0.331 174.849 174.600 -0.137 0.000 0.967 411 S CA -0.585 57.557 58.200 -0.098 0.000 1.009 411 S CB -0.734 62.396 63.200 -0.117 0.000 0.776 411 S HN 0.183 nan 8.310 nan 0.000 0.467 412 I N 2.843 123.301 120.570 -0.187 0.000 2.389 412 I HA 0.386 4.555 4.170 -0.002 0.000 0.288 412 I C -0.391 175.443 176.117 -0.471 0.000 0.999 412 I CA -0.595 60.467 61.300 -0.397 0.000 1.129 412 I CB 1.444 39.033 38.000 -0.684 0.000 1.288 412 I HN 0.267 nan 8.210 nan 0.000 0.444 413 N N 5.368 123.869 118.700 -0.333 0.000 2.414 413 N HA 0.088 4.827 4.740 -0.002 0.000 0.256 413 N C 0.413 175.778 175.510 -0.241 0.000 1.029 413 N CA -0.161 52.767 53.050 -0.204 0.000 0.948 413 N CB 0.931 39.371 38.487 -0.077 0.000 1.102 413 N HN 0.494 nan 8.380 nan 0.000 0.496 414 W N 2.008 123.313 121.300 0.009 0.000 2.584 414 W HA 0.040 4.699 4.660 -0.002 0.000 0.264 414 W C 1.998 178.527 176.519 0.017 0.000 1.264 414 W CA -0.001 57.346 57.345 0.004 0.000 1.306 414 W CB 0.353 29.809 29.460 -0.007 0.000 1.110 414 W HN 0.589 nan 8.180 nan 0.000 0.606 415 Q N -0.121 119.790 119.800 0.185 0.000 2.187 415 Q HA -0.140 4.199 4.340 -0.002 0.000 0.199 415 Q C 1.463 177.498 176.000 0.057 0.000 0.957 415 Q CA 1.119 56.986 55.803 0.108 0.000 0.857 415 Q CB -0.203 28.582 28.738 0.078 0.000 0.929 415 Q HN 0.179 nan 8.270 nan 0.000 0.453 416 D N 0.190 120.609 120.400 0.031 0.000 2.144 416 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 416 D C 1.951 178.271 176.300 0.034 0.000 0.984 416 D CA 0.797 54.805 54.000 0.014 0.000 0.834 416 D CB -0.021 40.770 40.800 -0.014 0.000 0.955 416 D HN 0.026 nan 8.370 nan 0.000 0.465 417 V N 0.703 120.638 119.914 0.036 0.000 2.237 417 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 417 V C 2.556 178.780 176.094 0.217 0.000 1.046 417 V CA 1.391 63.751 62.300 0.100 0.000 1.007 417 V CB -0.580 31.302 31.823 0.099 0.000 0.638 417 V HN 0.082 nan 8.190 nan 0.000 0.445 418 V N -0.425 119.578 119.914 0.149 0.000 2.490 418 V HA -0.264 3.855 4.120 -0.002 0.000 0.250 418 V C 2.220 178.201 176.094 -0.189 0.000 1.061 418 V CA 2.065 64.333 62.300 -0.054 0.000 1.064 418 V CB -0.355 31.445 31.823 -0.039 0.000 0.670 418 V HN 0.670 nan 8.190 nan 0.000 0.461 419 Q N -0.635 119.117 119.800 -0.079 0.000 2.444 419 Q HA 0.058 4.397 4.340 -0.002 0.000 0.206 419 Q C 0.596 176.549 176.000 -0.080 0.000 0.948 419 Q CA 0.060 55.807 55.803 -0.094 0.000 0.946 419 Q CB 0.085 28.796 28.738 -0.044 0.000 1.027 419 Q HN 0.596 nan 8.270 nan 0.000 0.513 420 K N -0.485 119.887 120.400 -0.046 0.000 3.088 420 K HA -0.261 4.058 4.320 -0.002 0.000 0.273 420 K C 0.420 177.067 176.600 0.077 0.000 1.111 420 K CA 0.726 57.002 56.287 -0.018 0.000 0.803 420 K CB -0.873 31.503 32.500 -0.206 0.000 1.226 420 K HN 0.230 nan 8.250 nan 0.000 0.485 421 K N 0.506 120.948 120.400 0.070 0.000 2.288 421 K HA 0.044 4.363 4.320 -0.002 0.000 0.201 421 K C 0.906 177.573 176.600 0.112 0.000 1.048 421 K CA 0.537 56.866 56.287 0.069 0.000 0.956 421 K CB 0.056 32.577 32.500 0.034 0.000 0.746 421 K HN 0.223 nan 8.250 nan 0.000 0.461 422 L N 1.863 123.192 121.223 0.177 0.000 2.417 422 L HA 0.112 4.451 4.340 -0.002 0.000 0.268 422 L C -0.086 176.975 176.870 0.318 0.000 1.158 422 L CA -0.731 54.254 54.840 0.242 0.000 0.819 422 L CB 0.349 42.589 42.059 0.302 0.000 1.112 422 L HN 0.020 nan 8.230 nan 0.000 0.458 423 L N 5.643 126.950 121.223 0.139 0.000 2.257 423 L HA 0.469 4.808 4.340 -0.002 0.000 0.290 423 L C -2.270 174.374 176.870 -0.377 0.000 1.044 423 L CA -1.674 53.139 54.840 -0.044 0.000 0.810 423 L CB 0.643 42.648 42.059 -0.090 0.000 1.193 423 L HN 0.257 nan 8.230 nan 0.000 0.425 424 P HA 0.114 nan 4.420 nan 0.000 0.262 424 P C -2.092 174.741 177.300 -0.779 0.000 1.182 424 P CA -0.769 61.706 63.100 -1.040 0.000 0.761 424 P CB 0.049 31.367 31.700 -0.638 0.000 0.795 425 P HA -0.052 nan 4.420 nan 0.000 0.220 425 P C -0.006 177.118 177.300 -0.293 0.000 1.152 425 P CA 1.032 63.821 63.100 -0.518 0.000 0.812 425 P CB 0.217 31.589 31.700 -0.548 0.000 0.792 426 F N 0.980 120.663 119.950 -0.446 0.000 2.467 426 F HA 0.531 5.057 4.527 -0.001 0.000 0.336 426 F C -0.158 175.470 175.800 -0.287 0.000 1.123 426 F CA -1.417 56.394 58.000 -0.315 0.000 0.964 426 F CB 1.596 40.404 39.000 -0.320 0.000 1.136 426 F HN -0.403 nan 8.300 nan 0.000 0.447 427 K N 8.275 128.136 120.400 -0.897 0.000 2.293 427 K HA 0.486 4.805 4.320 -0.002 0.000 0.267 427 K C -2.712 173.318 176.600 -0.950 0.000 1.010 427 K CA -2.169 53.692 56.287 -0.710 0.000 0.875 427 K CB 1.216 33.480 32.500 -0.393 0.000 1.106 427 K HN 0.306 nan 8.250 nan 0.000 0.450 428 P HA -0.086 nan 4.420 nan 0.000 0.260 428 P C -0.755 176.530 177.300 -0.025 0.000 1.172 428 P CA 0.197 63.104 63.100 -0.322 0.000 0.760 428 P CB 0.513 32.169 31.700 -0.073 0.000 0.773 429 Q N 2.137 122.052 119.800 0.191 0.000 2.642 429 Q HA 0.113 4.452 4.340 -0.002 0.000 0.319 429 Q C 0.147 176.219 176.000 0.120 0.000 1.030 429 Q CA -0.256 55.614 55.803 0.111 0.000 0.943 429 Q CB -0.455 28.346 28.738 0.106 0.000 1.323 429 Q HN 0.334 nan 8.270 nan 0.000 0.419 430 V N -1.148 118.854 119.914 0.147 0.000 2.572 430 V HA 0.211 4.330 4.120 -0.002 0.000 0.291 430 V C 1.293 177.411 176.094 0.041 0.000 1.039 430 V CA 0.121 62.474 62.300 0.088 0.000 1.055 430 V CB 0.872 32.773 31.823 0.129 0.000 0.969 430 V HN 0.391 nan 8.190 nan 0.000 0.482 431 T N 0.310 114.874 114.554 0.016 0.000 3.060 431 T HA 0.345 4.694 4.350 -0.002 0.000 0.249 431 T C 0.654 175.355 174.700 0.003 0.000 1.079 431 T CA 0.443 62.547 62.100 0.007 0.000 1.013 431 T CB -0.281 68.586 68.868 -0.000 0.000 0.975 431 T HN 1.467 nan 8.240 nan 0.000 0.518 432 S N -0.882 114.818 115.700 -0.001 0.000 2.636 432 S HA 0.439 4.908 4.470 -0.002 0.000 0.268 432 S C 0.067 174.641 174.600 -0.044 0.000 1.159 432 S CA -0.838 57.347 58.200 -0.024 0.000 0.815 432 S CB 1.258 64.432 63.200 -0.044 0.000 1.130 432 S HN -0.084 nan 8.310 nan 0.000 0.471 433 E N 0.123 120.244 120.200 -0.132 0.000 2.208 433 E HA -0.004 4.345 4.350 -0.002 0.000 0.193 433 E C 1.514 177.877 176.600 -0.395 0.000 0.988 433 E CA 1.000 57.256 56.400 -0.240 0.000 0.828 433 E CB 0.003 29.461 29.700 -0.402 0.000 0.763 433 E HN 0.465 nan 8.360 nan 0.000 0.478 434 V N 1.828 121.486 119.914 -0.427 0.000 3.577 434 V HA -0.022 4.097 4.120 -0.002 0.000 0.294 434 V C -0.042 175.982 176.094 -0.117 0.000 1.317 434 V CA 0.059 62.152 62.300 -0.346 0.000 1.169 434 V CB -0.145 31.504 31.823 -0.290 0.000 1.011 434 V HN -0.037 nan 8.190 nan 0.000 0.426 435 D N 1.006 121.392 120.400 -0.024 0.000 2.343 435 D HA 0.131 4.770 4.640 -0.002 0.000 0.255 435 D C 0.863 177.240 176.300 0.129 0.000 1.187 435 D CA 0.447 54.464 54.000 0.029 0.000 0.875 435 D CB 1.512 42.325 40.800 0.021 0.000 1.136 435 D HN 0.437 nan 8.370 nan 0.000 0.469 436 T N 0.627 115.238 114.554 0.096 0.000 3.355 436 T HA 0.152 4.501 4.350 -0.002 0.000 0.276 436 T C 1.355 176.131 174.700 0.127 0.000 1.003 436 T CA -0.644 61.582 62.100 0.210 0.000 0.943 436 T CB -0.096 68.833 68.868 0.102 0.000 1.158 436 T HN 0.478 nan 8.240 nan 0.000 0.513 437 R N 0.217 120.666 120.500 -0.084 0.000 2.115 437 R HA -0.031 4.308 4.340 -0.002 0.000 0.230 437 R C 0.631 176.665 176.300 -0.442 0.000 1.111 437 R CA 0.955 56.893 56.100 -0.269 0.000 0.976 437 R CB -0.892 29.140 30.300 -0.446 0.000 0.870 437 R HN 0.519 nan 8.270 nan 0.000 0.445 438 Y N 0.290 120.428 120.300 -0.270 0.000 2.496 438 Y HA 0.283 4.832 4.550 -0.002 0.000 0.313 438 Y C -0.253 174.775 175.900 -1.453 0.000 1.184 438 Y CA -0.782 56.747 58.100 -0.952 0.000 1.275 438 Y CB 0.044 38.194 38.460 -0.517 0.000 1.103 438 Y HN -0.098 nan 8.280 nan 0.000 0.513 439 F N -0.785 118.806 119.950 -0.598 0.000 2.579 439 F HA 0.316 4.842 4.527 -0.002 0.000 0.324 439 F C -0.048 175.716 175.800 -0.061 0.000 1.058 439 F CA -1.666 56.163 58.000 -0.285 0.000 0.944 439 F CB 1.081 40.071 39.000 -0.017 0.000 1.245 439 F HN -0.242 nan 8.300 nan 0.000 0.477 440 D N 0.739 121.421 120.400 0.469 0.000 2.304 440 D HA 0.122 4.761 4.640 -0.002 0.000 0.250 440 D C 0.406 176.901 176.300 0.325 0.000 1.107 440 D CA 0.168 54.455 54.000 0.479 0.000 0.885 440 D CB 0.907 42.030 40.800 0.538 0.000 1.192 440 D HN 0.399 nan 8.370 nan 0.000 0.436 441 D N 1.495 122.014 120.400 0.198 0.000 2.182 441 D HA -0.184 4.455 4.640 -0.002 0.000 0.201 441 D C 1.537 177.852 176.300 0.025 0.000 0.986 441 D CA 0.764 54.829 54.000 0.109 0.000 0.847 441 D CB 0.043 40.888 40.800 0.075 0.000 0.942 441 D HN 0.602 nan 8.370 nan 0.000 0.467 442 E N -0.937 119.208 120.200 -0.092 0.000 2.169 442 E HA -0.228 4.121 4.350 -0.002 0.000 0.202 442 E C 1.384 177.752 176.600 -0.388 0.000 1.016 442 E CA 1.151 57.351 56.400 -0.334 0.000 0.817 442 E CB -0.044 29.282 29.700 -0.623 0.000 0.736 442 E HN 0.363 nan 8.360 nan 0.000 0.462 443 F N -0.770 119.248 119.950 0.113 0.000 2.419 443 F HA 0.006 4.532 4.527 -0.002 0.000 0.283 443 F C 2.840 178.683 175.800 0.071 0.000 1.044 443 F CA 0.870 58.929 58.000 0.097 0.000 1.376 443 F CB -0.613 38.461 39.000 0.123 0.000 1.131 443 F HN 0.014 nan 8.300 nan 0.000 0.585 444 T N -1.261 113.449 114.554 0.260 0.000 2.915 444 T HA -0.067 4.282 4.350 -0.002 0.000 0.269 444 T C 1.951 176.709 174.700 0.097 0.000 1.071 444 T CA 0.972 63.161 62.100 0.148 0.000 1.132 444 T CB -0.573 68.372 68.868 0.129 0.000 0.878 444 T HN 0.197 nan 8.240 nan 0.000 0.479 445 A N 1.065 123.934 122.820 0.082 0.000 2.119 445 A HA 0.132 4.451 4.320 -0.002 0.000 0.217 445 A C 1.404 179.018 177.584 0.051 0.000 1.153 445 A CA 0.113 52.181 52.037 0.053 0.000 0.692 445 A CB -0.451 18.569 19.000 0.034 0.000 0.799 445 A HN 0.690 nan 8.150 nan 0.000 0.458 446 Q N 1.450 121.290 119.800 0.066 0.000 2.313 446 Q HA 0.324 4.663 4.340 -0.002 0.000 0.266 446 Q C 0.310 176.348 176.000 0.063 0.000 0.989 446 Q CA -0.060 55.781 55.803 0.063 0.000 0.890 446 Q CB 0.799 29.588 28.738 0.086 0.000 1.200 446 Q HN 0.593 nan 8.270 nan 0.000 0.396 447 S N 2.086 117.816 115.700 0.050 0.000 2.608 447 S HA 0.410 4.880 4.470 -0.002 0.000 0.261 447 S C 0.243 174.873 174.600 0.050 0.000 1.314 447 S CA -0.819 57.409 58.200 0.047 0.000 0.992 447 S CB 0.333 63.555 63.200 0.037 0.000 0.935 447 S HN 0.573 nan 8.310 nan 0.000 0.564 448 I N -0.033 120.565 120.570 0.047 0.000 2.330 448 I HA 0.475 4.644 4.170 -0.002 0.000 0.286 448 I C 0.211 176.336 176.117 0.015 0.000 1.025 448 I CA -0.713 60.610 61.300 0.039 0.000 1.197 448 I CB 0.730 38.764 38.000 0.058 0.000 1.358 448 I HN 0.730 nan 8.210 nan 0.000 0.467 449 T N 3.446 118.004 114.554 0.008 0.000 2.923 449 T HA 0.738 5.087 4.350 -0.002 0.000 0.281 449 T C 0.057 174.742 174.700 -0.025 0.000 0.995 449 T CA -0.689 61.409 62.100 -0.003 0.000 0.985 449 T CB 2.151 71.023 68.868 0.007 0.000 1.114 449 T HN 0.498 nan 8.240 nan 0.000 0.548 467 R N 1.366 121.894 120.500 0.047 0.000 3.268 467 R HA 0.182 4.521 4.340 -0.002 0.000 0.217 467 R C -0.016 176.337 176.300 0.088 0.000 1.568 467 R CA 0.470 56.608 56.100 0.063 0.000 1.322 467 R CB -0.386 29.934 30.300 0.034 0.000 1.280 467 R HN 0.381 nan 8.270 nan 0.000 0.667 468 T N 2.621 117.246 114.554 0.118 0.000 3.540 468 T HA 0.118 4.467 4.350 -0.002 0.000 0.269 468 T C -1.006 173.810 174.700 0.194 0.000 1.481 468 T CA -0.523 61.651 62.100 0.123 0.000 1.224 468 T CB -0.604 68.334 68.868 0.116 0.000 1.192 468 T HN 0.606 nan 8.240 nan 0.000 0.756 469 H N 1.489 120.600 119.070 0.068 0.000 2.492 469 H HA 0.539 5.094 4.556 -0.001 0.000 0.345 469 H C -1.195 174.188 175.328 0.092 0.000 1.136 469 H CA -0.925 55.193 56.048 0.116 0.000 1.202 469 H CB 0.761 30.567 29.762 0.073 0.000 1.524 469 H HN 0.351 nan 8.280 nan 0.000 0.506 470 F N 5.631 125.192 119.950 -0.649 0.000 2.415 470 F HA 0.284 4.810 4.527 -0.002 0.000 0.348 470 F C -1.480 174.061 175.800 -0.431 0.000 1.119 470 F CA -2.090 55.656 58.000 -0.423 0.000 1.069 470 F CB 2.007 40.734 39.000 -0.454 0.000 1.124 470 F HN 0.601 nan 8.300 nan 0.000 0.472 471 P HA 0.025 nan 4.420 nan 0.000 0.258 471 P C -0.311 177.120 177.300 0.218 0.000 1.416 471 P CA 0.364 63.583 63.100 0.197 0.000 0.927 471 P CB 0.522 32.324 31.700 0.169 0.000 1.444 472 Q N -0.514 119.449 119.800 0.271 0.000 2.903 472 Q HA 0.361 4.701 4.340 -0.002 0.000 0.342 472 Q C -1.071 175.060 176.000 0.219 0.000 0.808 472 Q CA -0.221 55.712 55.803 0.218 0.000 1.004 472 Q CB 0.215 29.038 28.738 0.141 0.000 1.470 472 Q HN 0.096 nan 8.270 nan 0.000 0.387 473 F N -0.329 119.664 119.950 0.071 0.000 3.233 473 F HA 0.266 4.792 4.527 -0.002 0.000 0.324 473 F C 0.225 176.108 175.800 0.138 0.000 1.443 473 F CA -0.296 57.732 58.000 0.047 0.000 1.043 473 F CB 0.696 39.659 39.000 -0.062 0.000 1.662 473 F HN 0.074 nan 8.300 nan 0.000 0.447 474 D N -0.089 120.548 120.400 0.396 0.000 2.811 474 D HA -0.283 4.356 4.640 -0.002 0.000 0.231 474 D C -1.026 175.445 176.300 0.285 0.000 1.157 474 D CA 0.808 55.002 54.000 0.324 0.000 0.716 474 D CB -1.831 39.142 40.800 0.289 0.000 1.077 474 D HN 0.331 nan 8.370 nan 0.000 0.428 475 Y N 0.282 120.673 120.300 0.151 0.000 2.335 475 Y HA 0.528 5.077 4.550 -0.001 0.000 0.323 475 Y C -0.080 175.927 175.900 0.179 0.000 1.224 475 Y CA -0.424 57.743 58.100 0.111 0.000 1.241 475 Y CB 1.274 39.750 38.460 0.027 0.000 1.235 475 Y HN -0.093 nan 8.280 nan 0.000 0.492 476 S N 3.307 118.538 115.700 -0.781 0.000 2.547 476 S HA 0.563 5.032 4.470 -0.002 0.000 0.281 476 S C 0.283 174.250 174.600 -1.054 0.000 1.118 476 S CA -0.325 57.508 58.200 -0.611 0.000 0.947 476 S CB 1.685 64.829 63.200 -0.095 0.000 1.053 476 S HN 0.943 nan 8.310 nan 0.000 0.482 477 A N 1.925 124.333 122.820 -0.687 0.000 2.015 477 A HA -0.016 4.303 4.320 -0.002 0.000 0.219 477 A C 1.878 179.345 177.584 -0.195 0.000 1.163 477 A CA 1.576 53.418 52.037 -0.325 0.000 0.646 477 A CB -0.523 18.399 19.000 -0.130 0.000 0.806 477 A HN 0.643 nan 8.150 nan 0.000 0.448 478 S N -0.656 114.931 115.700 -0.188 0.000 2.461 478 S HA 0.090 4.559 4.470 -0.002 0.000 0.228 478 S C 1.568 176.123 174.600 -0.075 0.000 1.005 478 S CA 1.038 59.184 58.200 -0.090 0.000 0.942 478 S CB -0.231 62.941 63.200 -0.046 0.000 0.776 478 S HN 0.591 nan 8.310 nan 0.000 0.514 479 I N -0.363 120.134 120.570 -0.122 0.000 2.947 479 I HA 0.165 4.334 4.170 -0.002 0.000 0.263 479 I C 1.068 177.158 176.117 -0.045 0.000 1.130 479 I CA 0.464 61.720 61.300 -0.074 0.000 1.448 479 I CB 0.236 38.194 38.000 -0.070 0.000 1.222 479 I HN -0.006 nan 8.210 nan 0.000 0.453 480 R N 0.000 120.456 120.500 -0.074 0.000 2.786 480 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 480 R CA 0.000 56.150 56.100 0.083 0.000 0.921 480 R CB 0.000 30.413 30.300 0.188 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535