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 2h79_1_A DATA FIRST_RESID 142 DATA SEQUENCE ARGSHMEEMI RSLQQRPEPT PEEWDLIHIA TEAHRSTNAQ GSHWKQRRKF DATA SEQUENCE LPDDIGQSPI VSMPDGDKVD LEAFSEFTKI ITPAITRVVD FAKKLPMFSE DATA SEQUENCE LPXEDQIILL KGCCMEIMSL RAAVRYDPES DTLTLSGEMA VKREQLKNGG DATA SEQUENCE LGVVSDAIFE LGKSLSAFNL DDTEVALLQA VLLMSTDRSG LLXVDKIEKS DATA SEQUENCE QEAYLLAFEH YVNHRKHNIP HFWPKLLMKV TDLRMIGAXH ASRFLHXKVE DATA SEQUENCE XPTELFPPLF LEVFEDQ 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 142 A HA 0.000 nan 4.320 nan 0.000 0.244 142 A C 0.000 177.570 177.584 -0.024 0.000 1.274 142 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 142 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 143 R N -0.794 119.685 120.500 -0.034 0.000 3.460 143 R HA 0.541 4.878 4.340 -0.006 0.000 0.219 143 R C 0.985 177.255 176.300 -0.051 0.000 1.633 143 R CA 0.074 56.152 56.100 -0.037 0.000 0.940 143 R CB 0.502 30.783 30.300 -0.032 0.000 1.845 143 R HN 0.449 nan 8.270 nan 0.000 0.528 144 G N 0.174 108.942 108.800 -0.053 0.000 2.666 144 G HA2 0.111 4.067 3.960 -0.006 0.000 0.207 144 G HA3 0.111 4.067 3.960 -0.006 0.000 0.207 144 G C -0.232 174.600 174.900 -0.112 0.000 1.481 144 G CA -0.041 45.022 45.100 -0.062 0.000 1.071 144 G HN 0.587 nan 8.290 nan 0.000 0.572 145 S N -1.348 114.293 115.700 -0.098 0.000 2.587 145 S HA 0.045 4.512 4.470 -0.006 0.000 0.260 145 S C 1.297 175.806 174.600 -0.153 0.000 1.353 145 S CA 0.103 58.219 58.200 -0.141 0.000 0.995 145 S CB 0.301 63.469 63.200 -0.052 0.000 0.912 145 S HN 0.510 nan 8.310 nan 0.000 0.568 146 H N 0.950 120.020 119.070 -0.001 0.000 2.353 146 H HA -0.059 4.494 4.556 -0.006 0.000 0.300 146 H C 2.021 177.348 175.328 -0.002 0.000 1.090 146 H CA 2.181 58.228 56.048 -0.002 0.000 1.327 146 H CB -0.347 29.414 29.762 -0.002 0.000 1.383 146 H HN 0.616 nan 8.280 nan 0.000 0.508 147 M N 0.369 120.035 119.600 0.111 0.000 2.132 147 M HA -0.139 4.338 4.480 -0.006 0.000 0.263 147 M C 2.210 178.531 176.300 0.034 0.000 1.065 147 M CA 1.449 56.785 55.300 0.059 0.000 1.122 147 M CB -0.216 32.408 32.600 0.039 0.000 1.365 147 M HN 0.221 nan 8.290 nan 0.000 0.411 148 E N 0.232 120.443 120.200 0.018 0.000 2.110 148 E HA -0.194 4.153 4.350 -0.006 0.000 0.193 148 E C 1.881 178.487 176.600 0.010 0.000 0.988 148 E CA 1.146 57.551 56.400 0.009 0.000 0.804 148 E CB -0.012 29.686 29.700 -0.004 0.000 0.745 148 E HN 0.506 nan 8.360 nan 0.000 0.458 149 E N -0.008 120.198 120.200 0.010 0.000 2.106 149 E HA -0.147 4.199 4.350 -0.006 0.000 0.192 149 E C 2.044 178.657 176.600 0.021 0.000 0.984 149 E CA 0.816 57.224 56.400 0.013 0.000 0.806 149 E CB -0.000 29.712 29.700 0.020 0.000 0.750 149 E HN 0.310 nan 8.360 nan 0.000 0.458 150 M N 0.240 119.859 119.600 0.032 0.000 2.175 150 M HA -0.135 4.341 4.480 -0.006 0.000 0.264 150 M C 2.120 178.429 176.300 0.014 0.000 1.063 150 M CA 0.906 56.220 55.300 0.024 0.000 1.119 150 M CB -0.010 32.607 32.600 0.027 0.000 1.377 150 M HN 0.111 nan 8.290 nan 0.000 0.415 151 I N 0.170 120.748 120.570 0.015 0.000 2.394 151 I HA -0.204 3.962 4.170 -0.006 0.000 0.251 151 I C 1.972 178.096 176.117 0.011 0.000 1.136 151 I CA 1.563 62.869 61.300 0.011 0.000 1.425 151 I CB -0.826 37.182 38.000 0.014 0.000 1.079 151 I HN 0.295 nan 8.210 nan 0.000 0.425 152 R N 0.303 120.810 120.500 0.012 0.000 2.310 152 R HA 0.002 4.338 4.340 -0.006 0.000 0.202 152 R C 2.289 178.590 176.300 0.001 0.000 0.933 152 R CA 0.649 56.754 56.100 0.009 0.000 1.054 152 R CB -0.037 30.268 30.300 0.009 0.000 0.985 152 R HN 0.397 nan 8.270 nan 0.000 0.489 153 S N 1.075 116.776 115.700 0.001 0.000 2.372 153 S HA -0.196 4.270 4.470 -0.006 0.000 0.227 153 S C 1.778 176.374 174.600 -0.008 0.000 1.044 153 S CA 1.240 59.439 58.200 -0.001 0.000 1.050 153 S CB -0.217 62.983 63.200 0.001 0.000 0.901 153 S HN 0.348 nan 8.310 nan 0.000 0.447 154 L N 1.079 122.294 121.223 -0.014 0.000 2.446 154 L HA 0.204 4.541 4.340 -0.006 0.000 0.219 154 L C 1.633 178.487 176.870 -0.026 0.000 1.116 154 L CA 0.127 54.953 54.840 -0.022 0.000 0.844 154 L CB -0.309 41.732 42.059 -0.030 0.000 0.970 154 L HN 0.528 nan 8.230 nan 0.000 0.457 155 Q N 0.975 120.762 119.800 -0.023 0.000 2.330 155 Q HA -0.059 4.278 4.340 -0.006 0.000 0.279 155 Q C 0.156 176.145 176.000 -0.019 0.000 1.024 155 Q CA 0.410 56.200 55.803 -0.022 0.000 0.900 155 Q CB 1.063 29.795 28.738 -0.009 0.000 1.221 155 Q HN 0.410 nan 8.270 nan 0.000 0.396 156 Q N 3.164 122.952 119.800 -0.021 0.000 2.622 156 Q HA 0.202 4.538 4.340 -0.006 0.000 0.208 156 Q C 0.079 176.064 176.000 -0.025 0.000 0.911 156 Q CA -0.102 55.691 55.803 -0.017 0.000 0.893 156 Q CB 0.260 28.990 28.738 -0.012 0.000 1.124 156 Q HN 0.524 nan 8.270 nan 0.000 0.634 157 R N 1.843 122.327 120.500 -0.028 0.000 2.679 157 R HA 0.231 4.568 4.340 -0.006 0.000 0.269 157 R C -2.410 173.845 176.300 -0.075 0.000 1.076 157 R CA -1.743 54.335 56.100 -0.038 0.000 1.160 157 R CB -0.337 29.948 30.300 -0.025 0.000 1.054 157 R HN 0.016 nan 8.270 nan 0.000 0.507 158 P HA -0.054 nan 4.420 nan 0.000 0.264 158 P C -0.574 176.523 177.300 -0.339 0.000 1.193 158 P CA 0.558 63.484 63.100 -0.290 0.000 0.763 158 P CB 0.575 32.001 31.700 -0.456 0.000 0.810 159 E N 4.155 124.205 120.200 -0.250 0.000 2.254 159 E HA 0.351 4.698 4.350 -0.006 0.000 0.261 159 E C -2.241 174.228 176.600 -0.218 0.000 1.051 159 E CA -2.078 54.259 56.400 -0.105 0.000 0.902 159 E CB -0.088 29.666 29.700 0.090 0.000 1.168 159 E HN 0.251 nan 8.360 nan 0.000 0.423 160 P HA -0.009 nan 4.420 nan 0.000 0.268 160 P C -0.201 177.018 177.300 -0.135 0.000 1.204 160 P CA 0.147 63.034 63.100 -0.354 0.000 0.768 160 P CB 0.261 31.221 31.700 -1.235 0.000 0.842 161 T N 1.199 115.734 114.554 -0.032 0.000 2.802 161 T HA 0.131 4.478 4.350 -0.006 0.000 0.305 161 T C -1.762 173.046 174.700 0.179 0.000 1.053 161 T CA -1.301 60.844 62.100 0.075 0.000 1.058 161 T CB -0.293 68.607 68.868 0.053 0.000 0.988 161 T HN 0.178 nan 8.240 nan 0.000 0.539 162 P HA -0.082 nan 4.420 nan 0.000 0.216 162 P C 1.485 178.892 177.300 0.179 0.000 1.150 162 P CA 1.141 64.385 63.100 0.240 0.000 0.837 162 P CB 0.060 31.840 31.700 0.133 0.000 0.786 163 E N -0.451 119.809 120.200 0.100 0.000 2.150 163 E HA -0.173 4.174 4.350 -0.006 0.000 0.193 163 E C 1.917 178.539 176.600 0.038 0.000 0.985 163 E CA 0.879 57.314 56.400 0.058 0.000 0.814 163 E CB -0.250 29.463 29.700 0.021 0.000 0.752 163 E HN 0.447 nan 8.360 nan 0.000 0.466 164 E N 0.029 120.235 120.200 0.009 0.000 2.072 164 E HA -0.174 4.173 4.350 -0.006 0.000 0.191 164 E C 1.737 178.309 176.600 -0.047 0.000 0.985 164 E CA 0.847 57.204 56.400 -0.072 0.000 0.801 164 E CB -0.141 29.482 29.700 -0.129 0.000 0.750 164 E HN 0.358 nan 8.360 nan 0.000 0.452 165 W N 1.577 122.901 121.300 0.040 0.000 2.350 165 W HA -0.182 4.474 4.660 -0.006 0.000 0.289 165 W C 1.891 178.442 176.519 0.053 0.000 1.215 165 W CA 0.500 57.868 57.345 0.039 0.000 1.236 165 W CB 0.062 29.530 29.460 0.014 0.000 1.130 165 W HN 0.072 nan 8.180 nan 0.000 0.541 166 D N -0.058 120.499 120.400 0.263 0.000 2.149 166 D HA -0.159 4.478 4.640 -0.006 0.000 0.201 166 D C 2.147 178.540 176.300 0.155 0.000 0.972 166 D CA 1.239 55.358 54.000 0.199 0.000 0.835 166 D CB -0.780 40.092 40.800 0.120 0.000 0.966 166 D HN 0.213 nan 8.370 nan 0.000 0.476 167 L N 0.467 121.734 121.223 0.073 0.000 2.046 167 L HA -0.141 4.196 4.340 -0.006 0.000 0.208 167 L C 2.229 179.149 176.870 0.083 0.000 1.077 167 L CA 1.134 55.981 54.840 0.012 0.000 0.747 167 L CB -0.221 41.748 42.059 -0.150 0.000 0.896 167 L HN -0.079 nan 8.230 nan 0.000 0.432 168 I N -0.272 120.343 120.570 0.074 0.000 2.226 168 I HA -0.338 3.828 4.170 -0.006 0.000 0.245 168 I C 2.581 178.768 176.117 0.117 0.000 1.100 168 I CA 1.555 62.884 61.300 0.049 0.000 1.374 168 I CB -0.471 37.515 38.000 -0.024 0.000 1.057 168 I HN 0.453 nan 8.210 nan 0.000 0.413 169 H N 1.190 120.336 119.070 0.126 0.000 2.321 169 H HA -0.162 4.390 4.556 -0.007 0.000 0.300 169 H C 2.112 177.487 175.328 0.078 0.000 1.087 169 H CA 1.831 57.945 56.048 0.110 0.000 1.319 169 H CB 0.028 29.859 29.762 0.116 0.000 1.379 169 H HN 0.081 nan 8.280 nan 0.000 0.501 170 I N 0.714 121.255 120.570 -0.049 0.000 2.179 170 I HA -0.213 3.954 4.170 -0.006 0.000 0.242 170 I C 2.643 178.718 176.117 -0.070 0.000 1.088 170 I CA 1.427 62.664 61.300 -0.104 0.000 1.357 170 I CB -1.701 36.301 38.000 0.003 0.000 1.051 170 I HN 0.455 nan 8.210 nan 0.000 0.409 171 A N 0.093 122.925 122.820 0.019 0.000 1.930 171 A HA -0.156 4.160 4.320 -0.006 0.000 0.217 171 A C 2.410 180.055 177.584 0.102 0.000 1.175 171 A CA 2.118 54.194 52.037 0.064 0.000 0.627 171 A CB -0.951 18.113 19.000 0.107 0.000 0.815 171 A HN 0.409 nan 8.150 nan 0.000 0.443 172 T N 0.081 114.648 114.554 0.021 0.000 2.737 172 T HA -0.100 4.247 4.350 -0.006 0.000 0.265 172 T C 1.790 176.513 174.700 0.037 0.000 1.038 172 T CA 1.485 63.610 62.100 0.042 0.000 1.144 172 T CB -0.204 68.676 68.868 0.020 0.000 0.866 172 T HN 0.464 nan 8.240 nan 0.000 0.434 173 E N 1.357 121.508 120.200 -0.081 0.000 2.150 173 E HA 0.024 4.370 4.350 -0.006 0.000 0.193 173 E C 2.508 179.104 176.600 -0.006 0.000 0.985 173 E CA 0.967 57.316 56.400 -0.085 0.000 0.814 173 E CB -0.553 29.012 29.700 -0.225 0.000 0.752 173 E HN 0.511 nan 8.360 nan 0.000 0.466 174 A N 1.157 123.995 122.820 0.029 0.000 1.902 174 A HA -0.229 4.087 4.320 -0.006 0.000 0.217 174 A C 2.148 179.940 177.584 0.347 0.000 1.181 174 A CA 1.801 53.893 52.037 0.092 0.000 0.623 174 A CB -0.839 18.094 19.000 -0.112 0.000 0.818 174 A HN 0.424 nan 8.150 nan 0.000 0.443 175 H N -0.612 118.639 119.070 0.302 0.000 2.326 175 H HA -0.026 4.527 4.556 -0.004 0.000 0.301 175 H C 2.328 177.657 175.328 0.002 0.000 1.081 175 H CA 1.464 57.569 56.048 0.095 0.000 1.334 175 H CB -0.001 29.704 29.762 -0.095 0.000 1.385 175 H HN 0.421 nan 8.280 nan 0.000 0.504 176 R N 0.401 120.796 120.500 -0.174 0.000 2.115 176 R HA -0.074 4.262 4.340 -0.006 0.000 0.230 176 R C 2.559 178.766 176.300 -0.154 0.000 1.111 176 R CA 1.345 57.290 56.100 -0.259 0.000 0.976 176 R CB -0.017 30.224 30.300 -0.099 0.000 0.870 176 R HN 0.369 nan 8.270 nan 0.000 0.445 177 S N -0.614 115.048 115.700 -0.064 0.000 2.607 177 S HA -0.044 4.423 4.470 -0.006 0.000 0.224 177 S C 1.369 175.951 174.600 -0.030 0.000 0.969 177 S CA 0.944 59.124 58.200 -0.033 0.000 0.927 177 S CB 0.167 63.362 63.200 -0.008 0.000 0.772 177 S HN 0.357 nan 8.310 nan 0.000 0.533 178 T N -1.618 112.909 114.554 -0.045 0.000 3.231 178 T HA 0.333 4.679 4.350 -0.006 0.000 0.292 178 T C -0.253 174.390 174.700 -0.095 0.000 1.001 178 T CA -0.654 61.430 62.100 -0.026 0.000 0.920 178 T CB -0.397 68.512 68.868 0.068 0.000 1.140 178 T HN 0.244 nan 8.240 nan 0.000 0.525 179 N N 1.803 120.384 118.700 -0.199 0.000 2.424 179 N HA 0.613 5.350 4.740 -0.006 0.000 0.271 179 N C -0.422 174.980 175.510 -0.180 0.000 0.985 179 N CA -0.372 52.522 53.050 -0.259 0.000 0.921 179 N CB 1.540 39.696 38.487 -0.552 0.000 1.149 179 N HN 0.433 nan 8.380 nan 0.000 0.492 180 A N 2.748 125.485 122.820 -0.138 0.000 2.401 180 A HA 0.305 4.622 4.320 -0.006 0.000 0.259 180 A C 0.295 177.815 177.584 -0.107 0.000 1.103 180 A CA -0.064 51.920 52.037 -0.089 0.000 0.789 180 A CB 0.160 19.122 19.000 -0.062 0.000 1.035 180 A HN 0.830 nan 8.150 nan 0.000 0.491 181 Q N 0.573 120.321 119.800 -0.087 0.000 2.481 181 Q HA -0.273 4.063 4.340 -0.006 0.000 0.258 181 Q C 1.113 176.657 176.000 -0.760 0.000 0.961 181 Q CA 1.635 57.272 55.803 -0.276 0.000 1.121 181 Q CB -2.598 26.156 28.738 0.026 0.000 1.503 181 Q HN 2.181 nan 8.270 nan 0.000 0.544 182 G N 0.714 109.257 108.800 -0.428 0.000 2.787 182 G HA2 -0.483 3.474 3.960 -0.006 0.000 0.374 182 G HA3 -0.483 3.474 3.960 -0.006 0.000 0.374 182 G C 1.077 175.873 174.900 -0.174 0.000 1.003 182 G CA 1.749 46.667 45.100 -0.303 0.000 0.833 182 G HN 0.509 nan 8.290 nan 0.000 0.824 183 S N 0.283 115.879 115.700 -0.172 0.000 2.458 183 S HA 0.031 4.498 4.470 -0.006 0.000 0.223 183 S C 1.870 176.499 174.600 0.048 0.000 1.019 183 S CA 1.055 59.284 58.200 0.048 0.000 0.937 183 S CB -0.307 62.946 63.200 0.088 0.000 0.788 183 S HN 0.721 nan 8.310 nan 0.000 0.511 184 H N 0.824 119.932 119.070 0.062 0.000 2.543 184 H HA -0.089 4.465 4.556 -0.004 0.000 0.286 184 H C 2.147 177.475 175.328 -0.001 0.000 1.037 184 H CA 1.091 57.144 56.048 0.008 0.000 1.250 184 H CB -0.967 28.811 29.762 0.027 0.000 1.373 184 H HN 0.760 nan 8.280 nan 0.000 0.580 185 W N 2.782 124.075 121.300 -0.011 0.000 2.342 185 W HA -0.129 4.533 4.660 0.003 0.000 0.297 185 W C 1.655 178.160 176.519 -0.023 0.000 1.213 185 W CA 0.826 58.152 57.345 -0.033 0.000 1.251 185 W CB -0.714 28.695 29.460 -0.085 0.000 1.136 185 W HN 0.094 nan 8.180 nan 0.000 0.526 186 K N 0.744 120.607 120.400 -0.895 0.000 2.097 186 K HA -0.198 4.119 4.320 -0.006 0.000 0.205 186 K C 2.492 178.914 176.600 -0.298 0.000 1.050 186 K CA 2.028 57.812 56.287 -0.837 0.000 0.938 186 K CB -0.073 31.727 32.500 -1.166 0.000 0.718 186 K HN 0.118 nan 8.250 nan 0.000 0.442 187 Q N -0.151 119.530 119.800 -0.199 0.000 2.137 187 Q HA -0.118 4.219 4.340 -0.006 0.000 0.198 187 Q C 1.818 177.811 176.000 -0.011 0.000 0.960 187 Q CA 1.249 57.007 55.803 -0.076 0.000 0.847 187 Q CB -0.267 28.439 28.738 -0.053 0.000 0.915 187 Q HN 0.173 nan 8.270 nan 0.000 0.448 188 R N 1.113 121.624 120.500 0.017 0.000 2.246 188 R HA 0.077 4.413 4.340 -0.006 0.000 0.199 188 R C 0.705 177.045 176.300 0.067 0.000 0.984 188 R CA -0.060 56.075 56.100 0.058 0.000 1.015 188 R CB 0.134 30.491 30.300 0.095 0.000 0.930 188 R HN 0.273 nan 8.270 nan 0.000 0.475 189 R N 1.308 121.850 120.500 0.069 0.000 2.623 189 R HA 0.097 4.433 4.340 -0.006 0.000 0.271 189 R C -0.627 175.690 176.300 0.028 0.000 1.043 189 R CA 0.170 56.295 56.100 0.043 0.000 1.083 189 R CB 0.510 30.833 30.300 0.038 0.000 0.974 189 R HN -0.301 nan 8.270 nan 0.000 0.436 190 K N 3.074 123.490 120.400 0.027 0.000 2.270 190 K HA 0.296 4.612 4.320 -0.006 0.000 0.255 190 K C -0.673 175.972 176.600 0.074 0.000 0.936 190 K CA -0.881 55.469 56.287 0.104 0.000 0.809 190 K CB 1.268 33.823 32.500 0.091 0.000 1.131 190 K HN 0.399 nan 8.250 nan 0.000 0.427 191 F N 1.697 121.680 119.950 0.056 0.000 2.529 191 F HA 0.043 4.565 4.527 -0.008 0.000 0.365 191 F C 1.109 176.947 175.800 0.063 0.000 1.102 191 F CA -0.492 57.548 58.000 0.067 0.000 1.271 191 F CB 0.243 39.278 39.000 0.057 0.000 1.120 191 F HN 0.283 nan 8.300 nan 0.000 0.579 192 L N 6.767 128.109 121.223 0.200 0.000 2.513 192 L HA 0.209 4.546 4.340 -0.006 0.000 0.272 192 L C -2.219 174.745 176.870 0.157 0.000 1.187 192 L CA -1.432 53.498 54.840 0.149 0.000 0.895 192 L CB -0.328 41.822 42.059 0.153 0.000 1.147 192 L HN 0.335 nan 8.230 nan 0.000 0.483 193 P HA -0.025 nan 4.420 nan 0.000 0.264 193 P C -0.268 177.076 177.300 0.073 0.000 1.179 193 P CA 0.185 63.331 63.100 0.077 0.000 0.763 193 P CB 0.395 32.118 31.700 0.038 0.000 0.806 194 D N 1.654 122.092 120.400 0.064 0.000 2.348 194 D HA -0.137 4.500 4.640 -0.006 0.000 0.216 194 D C 0.629 176.952 176.300 0.039 0.000 0.970 194 D CA 0.792 54.828 54.000 0.060 0.000 0.889 194 D CB -0.511 40.314 40.800 0.041 0.000 0.912 194 D HN 0.424 nan 8.370 nan 0.000 0.524 195 D N 0.451 120.866 120.400 0.025 0.000 2.328 195 D HA 0.026 4.663 4.640 -0.006 0.000 0.226 195 D C 0.607 176.912 176.300 0.009 0.000 1.066 195 D CA -0.329 53.680 54.000 0.015 0.000 0.861 195 D CB -0.143 40.662 40.800 0.007 0.000 0.912 195 D HN 0.252 nan 8.370 nan 0.000 0.521 196 I N -0.084 120.491 120.570 0.009 0.000 2.392 196 I HA 0.446 4.613 4.170 -0.006 0.000 0.295 196 I C 1.319 177.438 176.117 0.004 0.000 0.985 196 I CA -0.212 61.079 61.300 -0.014 0.000 1.221 196 I CB 1.770 39.741 38.000 -0.048 0.000 1.366 196 I HN 0.186 nan 8.210 nan 0.000 0.467 197 G N 4.108 112.908 108.800 -0.000 0.000 2.159 197 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.227 197 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.227 197 G C 0.480 175.410 174.900 0.050 0.000 0.986 197 G CA -0.159 44.967 45.100 0.042 0.000 0.651 197 G HN 0.668 nan 8.290 nan 0.000 0.523 198 Q N -0.220 119.598 119.800 0.031 0.000 2.219 198 Q HA 0.357 4.694 4.340 -0.006 0.000 0.209 198 Q C 0.629 176.641 176.000 0.020 0.000 0.854 198 Q CA 0.502 56.322 55.803 0.027 0.000 0.960 198 Q CB 0.785 29.536 28.738 0.021 0.000 1.116 198 Q HN 0.315 nan 8.270 nan 0.000 0.500 199 S N 2.523 118.234 115.700 0.019 0.000 2.143 199 S HA 0.240 4.707 4.470 -0.006 0.000 0.188 199 S C -2.551 172.057 174.600 0.013 0.000 1.431 199 S CA -0.903 57.304 58.200 0.012 0.000 1.253 199 S CB 0.611 63.814 63.200 0.005 0.000 1.137 199 S HN 0.121 nan 8.310 nan 0.000 0.457 200 P HA 0.311 nan 4.420 nan 0.000 0.281 200 P C 0.314 177.617 177.300 0.004 0.000 1.286 200 P CA -0.301 62.810 63.100 0.019 0.000 0.772 200 P CB 0.397 32.114 31.700 0.029 0.000 0.862 201 I N 0.395 120.963 120.570 -0.005 0.000 4.338 201 I HA 0.234 4.401 4.170 -0.006 0.000 0.329 201 I C -0.208 175.896 176.117 -0.021 0.000 1.378 201 I CA -0.388 60.905 61.300 -0.012 0.000 1.170 201 I CB 0.692 38.685 38.000 -0.011 0.000 1.206 201 I HN -0.162 nan 8.210 nan 0.000 0.432 202 V N 2.639 122.535 119.914 -0.029 0.000 2.406 202 V HA 0.271 4.388 4.120 -0.006 0.000 0.272 202 V C 0.846 176.917 176.094 -0.039 0.000 1.043 202 V CA -0.304 61.971 62.300 -0.043 0.000 0.915 202 V CB 1.291 33.072 31.823 -0.071 0.000 0.988 202 V HN 0.460 nan 8.190 nan 0.000 0.466 203 S N 7.332 123.009 115.700 -0.038 0.000 2.560 203 S HA 0.413 4.880 4.470 -0.006 0.000 0.284 203 S C -0.322 174.248 174.600 -0.050 0.000 1.327 203 S CA -0.257 57.919 58.200 -0.040 0.000 1.055 203 S CB 0.252 63.427 63.200 -0.041 0.000 0.868 203 S HN 0.567 nan 8.310 nan 0.000 0.506 204 M N 3.782 123.350 119.600 -0.052 0.000 2.644 204 M HA 0.376 4.853 4.480 -0.006 0.000 0.304 204 M C -1.956 174.271 176.300 -0.120 0.000 1.215 204 M CA -2.188 53.068 55.300 -0.073 0.000 0.871 204 M CB 1.019 33.600 32.600 -0.033 0.000 1.740 204 M HN 0.368 nan 8.290 nan 0.000 0.464 205 P HA -0.170 nan 4.420 nan 0.000 0.216 205 P C 0.509 177.715 177.300 -0.157 0.000 1.150 205 P CA 1.446 64.385 63.100 -0.269 0.000 0.837 205 P CB 0.089 31.431 31.700 -0.596 0.000 0.786 206 D N -1.717 118.616 120.400 -0.111 0.000 2.352 206 D HA 0.046 4.682 4.640 -0.006 0.000 0.232 206 D C 1.374 177.656 176.300 -0.029 0.000 1.055 206 D CA 0.659 54.633 54.000 -0.044 0.000 0.891 206 D CB -1.121 39.679 40.800 0.000 0.000 0.897 206 D HN 0.216 nan 8.370 nan 0.000 0.529 207 G N 0.047 108.824 108.800 -0.039 0.000 2.184 207 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.264 207 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.264 207 G C -0.319 174.574 174.900 -0.010 0.000 0.975 207 G CA 0.246 45.331 45.100 -0.025 0.000 0.642 207 G HN 0.444 nan 8.290 nan 0.000 0.536 208 D N 1.497 121.897 120.400 -0.001 0.000 2.380 208 D HA 0.365 5.001 4.640 -0.006 0.000 0.230 208 D C 0.905 177.215 176.300 0.016 0.000 1.154 208 D CA 0.102 54.111 54.000 0.014 0.000 0.859 208 D CB 0.771 41.588 40.800 0.029 0.000 1.045 208 D HN 0.423 nan 8.370 nan 0.000 0.495 209 K N 0.433 120.840 120.400 0.012 0.000 2.120 209 K HA 0.431 4.747 4.320 -0.006 0.000 0.245 209 K C -0.080 176.533 176.600 0.022 0.000 1.024 209 K CA -0.699 55.592 56.287 0.005 0.000 0.906 209 K CB 1.135 33.634 32.500 -0.002 0.000 1.051 209 K HN 0.084 nan 8.250 nan 0.000 0.491 210 V N 1.126 121.043 119.914 0.005 0.000 2.513 210 V HA 0.076 4.193 4.120 -0.006 0.000 0.299 210 V C -0.435 175.667 176.094 0.013 0.000 1.035 210 V CA -0.822 61.489 62.300 0.019 0.000 0.889 210 V CB 1.653 33.454 31.823 -0.035 0.000 0.988 210 V HN 0.717 nan 8.190 nan 0.000 0.440 211 D N 3.597 124.027 120.400 0.050 0.000 2.359 211 D HA 0.274 4.910 4.640 -0.006 0.000 0.230 211 D C 0.819 177.144 176.300 0.041 0.000 1.118 211 D CA -0.152 53.868 54.000 0.034 0.000 0.844 211 D CB 1.574 42.400 40.800 0.042 0.000 1.059 211 D HN 0.435 nan 8.370 nan 0.000 0.493 212 L N 3.083 124.310 121.223 0.007 0.000 2.141 212 L HA -0.075 4.261 4.340 -0.006 0.000 0.209 212 L C 2.248 179.147 176.870 0.049 0.000 1.094 212 L CA 0.760 55.611 54.840 0.018 0.000 0.763 212 L CB -0.087 41.960 42.059 -0.020 0.000 0.908 212 L HN 0.560 nan 8.230 nan 0.000 0.437 213 E N 0.527 120.728 120.200 0.001 0.000 2.047 213 E HA -0.232 4.114 4.350 -0.006 0.000 0.191 213 E C 2.231 178.764 176.600 -0.111 0.000 0.987 213 E CA 1.170 57.547 56.400 -0.038 0.000 0.799 213 E CB 0.027 29.701 29.700 -0.043 0.000 0.752 213 E HN 0.428 nan 8.360 nan 0.000 0.449 214 A N 0.750 123.491 122.820 -0.132 0.000 1.908 214 A HA -0.195 4.121 4.320 -0.006 0.000 0.218 214 A C 2.036 179.360 177.584 -0.434 0.000 1.181 214 A CA 1.445 53.263 52.037 -0.366 0.000 0.627 214 A CB -0.992 17.901 19.000 -0.180 0.000 0.818 214 A HN 0.545 nan 8.150 nan 0.000 0.445 215 F N 0.832 120.666 119.950 -0.193 0.000 2.171 215 F HA -0.144 4.380 4.527 -0.005 0.000 0.300 215 F C 2.683 178.402 175.800 -0.136 0.000 1.090 215 F CA 1.804 59.769 58.000 -0.059 0.000 1.293 215 F CB -0.286 38.687 39.000 -0.044 0.000 1.013 215 F HN 0.248 nan 8.300 nan 0.000 0.486 216 S N -0.135 115.553 115.700 -0.021 0.000 2.368 216 S HA -0.174 4.293 4.470 -0.006 0.000 0.224 216 S C 2.036 176.507 174.600 -0.214 0.000 1.029 216 S CA 1.398 59.538 58.200 -0.100 0.000 0.988 216 S CB -0.461 62.727 63.200 -0.020 0.000 0.838 216 S HN 0.455 nan 8.310 nan 0.000 0.462 217 E N 0.619 120.637 120.200 -0.302 0.000 2.110 217 E HA -0.077 4.269 4.350 -0.006 0.000 0.193 217 E C 1.748 178.188 176.600 -0.266 0.000 0.988 217 E CA 1.146 57.357 56.400 -0.316 0.000 0.804 217 E CB -0.501 28.930 29.700 -0.449 0.000 0.745 217 E HN 0.750 nan 8.360 nan 0.000 0.458 218 F N 0.923 120.755 119.950 -0.197 0.000 2.187 218 F HA -0.130 4.393 4.527 -0.007 0.000 0.295 218 F C 2.730 178.305 175.800 -0.376 0.000 1.091 218 F CA 1.183 59.031 58.000 -0.253 0.000 1.308 218 F CB -0.430 38.416 39.000 -0.258 0.000 1.030 218 F HN 0.052 nan 8.300 nan 0.000 0.487 219 T N -1.739 112.590 114.554 -0.375 0.000 2.951 219 T HA -0.115 4.232 4.350 -0.006 0.000 0.268 219 T C 1.608 176.146 174.700 -0.270 0.000 1.073 219 T CA 0.790 62.583 62.100 -0.512 0.000 1.134 219 T CB -0.406 68.033 68.868 -0.714 0.000 0.884 219 T HN 0.178 nan 8.240 nan 0.000 0.479 220 K N 1.174 121.464 120.400 -0.183 0.000 2.218 220 K HA -0.010 4.307 4.320 -0.006 0.000 0.205 220 K C 1.917 178.471 176.600 -0.076 0.000 1.046 220 K CA 1.644 57.870 56.287 -0.102 0.000 0.933 220 K CB -0.395 32.058 32.500 -0.078 0.000 0.728 220 K HN 0.736 nan 8.250 nan 0.000 0.454 221 I N -3.054 117.468 120.570 -0.081 0.000 4.081 221 I HA 0.174 4.340 4.170 -0.006 0.000 0.333 221 I C 1.382 177.455 176.117 -0.073 0.000 1.413 221 I CA -0.104 61.163 61.300 -0.054 0.000 1.110 221 I CB 0.249 38.234 38.000 -0.025 0.000 1.082 221 I HN -0.082 nan 8.210 nan 0.000 0.402 222 I N 1.229 121.723 120.570 -0.127 0.000 2.617 222 I HA -0.140 4.027 4.170 -0.006 0.000 0.256 222 I C 2.081 178.163 176.117 -0.058 0.000 1.167 222 I CA 1.228 62.445 61.300 -0.139 0.000 1.469 222 I CB 0.221 38.029 38.000 -0.321 0.000 1.098 222 I HN 0.221 nan 8.210 nan 0.000 0.436 223 T N 1.947 116.479 114.554 -0.036 0.000 2.777 223 T HA -0.026 4.321 4.350 -0.006 0.000 0.266 223 T C -0.708 173.994 174.700 0.003 0.000 1.040 223 T CA 1.298 63.405 62.100 0.013 0.000 1.141 223 T CB -1.051 67.834 68.868 0.027 0.000 0.868 223 T HN 0.296 nan 8.240 nan 0.000 0.444 224 P HA 0.047 nan 4.420 nan 0.000 0.218 224 P C 1.341 178.629 177.300 -0.019 0.000 1.149 224 P CA 0.949 64.043 63.100 -0.010 0.000 0.817 224 P CB -0.168 31.525 31.700 -0.012 0.000 0.785 225 A N -0.627 122.176 122.820 -0.029 0.000 1.897 225 A HA -0.127 4.190 4.320 -0.006 0.000 0.215 225 A C 2.205 179.772 177.584 -0.030 0.000 1.181 225 A CA 1.186 53.198 52.037 -0.041 0.000 0.620 225 A CB -1.540 17.425 19.000 -0.058 0.000 0.821 225 A HN 0.095 nan 8.150 nan 0.000 0.443 226 I N -0.201 120.364 120.570 -0.009 0.000 2.163 226 I HA -0.247 3.920 4.170 -0.006 0.000 0.243 226 I C 2.557 178.663 176.117 -0.019 0.000 1.085 226 I CA 1.808 63.103 61.300 -0.009 0.000 1.347 226 I CB -0.559 37.449 38.000 0.012 0.000 1.044 226 I HN 0.245 nan 8.210 nan 0.000 0.408 227 T N 0.318 114.866 114.554 -0.008 0.000 2.759 227 T HA -0.187 4.159 4.350 -0.006 0.000 0.269 227 T C 1.972 176.668 174.700 -0.006 0.000 1.042 227 T CA 1.248 63.345 62.100 -0.005 0.000 1.140 227 T CB -0.265 68.604 68.868 0.002 0.000 0.864 227 T HN 0.319 nan 8.240 nan 0.000 0.455 228 R N 0.311 120.804 120.500 -0.011 0.000 2.148 228 R HA 0.009 4.346 4.340 -0.006 0.000 0.227 228 R C 2.411 178.720 176.300 0.014 0.000 1.103 228 R CA 0.680 56.778 56.100 -0.004 0.000 0.983 228 R CB -0.450 29.835 30.300 -0.025 0.000 0.874 228 R HN 0.274 nan 8.270 nan 0.000 0.451 229 V N 0.292 120.199 119.914 -0.012 0.000 2.358 229 V HA -0.187 3.930 4.120 -0.006 0.000 0.246 229 V C 2.286 178.384 176.094 0.007 0.000 1.047 229 V CA 1.440 63.737 62.300 -0.004 0.000 1.035 229 V CB -0.217 31.574 31.823 -0.052 0.000 0.658 229 V HN 0.093 nan 8.190 nan 0.000 0.452 230 V N 0.213 120.109 119.914 -0.030 0.000 2.343 230 V HA -0.247 3.870 4.120 -0.006 0.000 0.247 230 V C 2.294 178.357 176.094 -0.051 0.000 1.051 230 V CA 2.105 64.373 62.300 -0.055 0.000 1.036 230 V CB -0.728 31.087 31.823 -0.014 0.000 0.654 230 V HN 0.534 nan 8.190 nan 0.000 0.451 231 D N -0.298 120.099 120.400 -0.006 0.000 2.123 231 D HA -0.192 4.445 4.640 -0.006 0.000 0.196 231 D C 1.883 178.178 176.300 -0.009 0.000 0.992 231 D CA 1.409 55.409 54.000 0.000 0.000 0.833 231 D CB -0.349 40.462 40.800 0.019 0.000 0.954 231 D HN 0.476 nan 8.370 nan 0.000 0.455 232 F N 1.680 121.554 119.950 -0.126 0.000 2.095 232 F HA -0.169 4.354 4.527 -0.006 0.000 0.298 232 F C 2.161 177.828 175.800 -0.222 0.000 1.104 232 F CA 1.782 59.697 58.000 -0.142 0.000 1.232 232 F CB -0.367 38.551 39.000 -0.137 0.000 0.987 232 F HN -0.055 nan 8.300 nan 0.000 0.475 233 A N 0.293 122.797 122.820 -0.527 0.000 1.930 233 A HA -0.176 4.140 4.320 -0.006 0.000 0.217 233 A C 2.207 179.373 177.584 -0.696 0.000 1.175 233 A CA 1.653 53.082 52.037 -1.013 0.000 0.627 233 A CB -0.726 17.382 19.000 -1.487 0.000 0.815 233 A HN 0.484 nan 8.150 nan 0.000 0.443 234 K N -0.219 120.000 120.400 -0.301 0.000 2.280 234 K HA -0.095 4.222 4.320 -0.006 0.000 0.202 234 K C 1.451 178.031 176.600 -0.032 0.000 1.047 234 K CA 1.305 57.605 56.287 0.021 0.000 0.942 234 K CB -0.082 32.443 32.500 0.042 0.000 0.739 234 K HN 0.402 nan 8.250 nan 0.000 0.457 235 K N 0.473 120.765 120.400 -0.180 0.000 2.444 235 K HA 0.106 4.423 4.320 -0.006 0.000 0.193 235 K C -0.117 176.380 176.600 -0.172 0.000 1.024 235 K CA 0.140 56.335 56.287 -0.155 0.000 1.077 235 K CB 0.265 32.666 32.500 -0.165 0.000 0.833 235 K HN 0.056 nan 8.250 nan 0.000 0.517 236 L N 1.530 122.630 121.223 -0.204 0.000 2.257 236 L HA 0.200 4.537 4.340 -0.006 0.000 0.290 236 L C -1.931 174.966 176.870 0.045 0.000 1.044 236 L CA -2.010 52.768 54.840 -0.103 0.000 0.810 236 L CB 1.193 43.152 42.059 -0.166 0.000 1.193 236 L HN -0.216 nan 8.230 nan 0.000 0.425 237 P HA -0.146 nan 4.420 nan 0.000 0.216 237 P C 1.620 178.956 177.300 0.060 0.000 1.150 237 P CA 1.551 64.675 63.100 0.041 0.000 0.843 237 P CB 0.219 31.931 31.700 0.020 0.000 0.787 238 M N -3.388 116.268 119.600 0.093 0.000 2.476 238 M HA -0.071 4.406 4.480 -0.006 0.000 0.262 238 M C 1.761 178.136 176.300 0.124 0.000 1.079 238 M CA 1.245 56.602 55.300 0.094 0.000 1.104 238 M CB -0.463 32.216 32.600 0.131 0.000 1.409 238 M HN -0.058 nan 8.290 nan 0.000 0.467 239 F N 0.698 120.646 119.950 -0.005 0.000 2.179 239 F HA -0.105 4.420 4.527 -0.005 0.000 0.292 239 F C 2.539 178.317 175.800 -0.036 0.000 1.089 239 F CA 1.557 59.539 58.000 -0.030 0.000 1.295 239 F CB -0.245 38.708 39.000 -0.077 0.000 1.041 239 F HN 0.093 nan 8.300 nan 0.000 0.487 240 S N -0.367 115.382 115.700 0.081 0.000 2.474 240 S HA -0.131 4.336 4.470 -0.006 0.000 0.235 240 S C 1.372 175.907 174.600 -0.108 0.000 0.997 240 S CA 1.104 59.290 58.200 -0.023 0.000 0.949 240 S CB -0.722 62.519 63.200 0.069 0.000 0.766 240 S HN 0.630 nan 8.310 nan 0.000 0.517 241 E N 0.793 120.940 120.200 -0.089 0.000 2.489 241 E HA 0.240 4.587 4.350 -0.006 0.000 0.193 241 E C 0.049 176.575 176.600 -0.124 0.000 1.057 241 E CA -0.196 56.154 56.400 -0.084 0.000 0.866 241 E CB -0.083 29.590 29.700 -0.044 0.000 0.916 241 E HN 0.536 nan 8.360 nan 0.000 0.500 242 L N 1.747 122.845 121.223 -0.208 0.000 2.464 242 L HA 0.170 4.506 4.340 -0.006 0.000 0.264 242 L C -1.817 174.934 176.870 -0.199 0.000 1.199 242 L CA -1.932 52.780 54.840 -0.214 0.000 0.818 242 L CB -0.177 41.687 42.059 -0.324 0.000 1.102 242 L HN -0.201 nan 8.230 nan 0.000 0.473 246 D N 1.241 121.586 120.400 -0.091 0.000 2.117 246 D HA -0.109 4.528 4.640 -0.006 0.000 0.198 246 D C 1.658 177.886 176.300 -0.120 0.000 0.982 246 D CA 1.205 55.149 54.000 -0.094 0.000 0.828 246 D CB 0.053 40.785 40.800 -0.114 0.000 0.967 246 D HN 0.224 nan 8.370 nan 0.000 0.464 247 Q N -0.146 119.507 119.800 -0.244 0.000 2.084 247 Q HA -0.103 4.234 4.340 -0.006 0.000 0.202 247 Q C 2.235 178.280 176.000 0.076 0.000 0.978 247 Q CA 0.700 56.302 55.803 -0.336 0.000 0.844 247 Q CB 0.085 28.526 28.738 -0.494 0.000 0.898 247 Q HN 0.322 nan 8.270 nan 0.000 0.426 248 I N 0.588 121.170 120.570 0.020 0.000 2.226 248 I HA -0.261 3.906 4.170 -0.006 0.000 0.245 248 I C 2.290 178.425 176.117 0.030 0.000 1.100 248 I CA 1.344 62.668 61.300 0.040 0.000 1.374 248 I CB -0.797 37.203 38.000 0.000 0.000 1.057 248 I HN 0.265 nan 8.210 nan 0.000 0.413 249 I N 0.726 121.304 120.570 0.013 0.000 2.208 249 I HA -0.316 3.851 4.170 -0.006 0.000 0.245 249 I C 2.591 178.733 176.117 0.041 0.000 1.097 249 I CA 1.385 62.693 61.300 0.013 0.000 1.363 249 I CB -0.286 37.715 38.000 0.002 0.000 1.051 249 I HN 0.173 nan 8.210 nan 0.000 0.413 250 L N -0.095 121.183 121.223 0.092 0.000 2.141 250 L HA -0.195 4.141 4.340 -0.006 0.000 0.209 250 L C 2.477 179.416 176.870 0.115 0.000 1.094 250 L CA 1.157 56.079 54.840 0.136 0.000 0.763 250 L CB -0.420 41.808 42.059 0.281 0.000 0.908 250 L HN 0.299 nan 8.230 nan 0.000 0.437 251 L N -0.429 120.873 121.223 0.131 0.000 2.109 251 L HA -0.176 4.161 4.340 -0.006 0.000 0.207 251 L C 2.586 179.425 176.870 -0.052 0.000 1.086 251 L CA 1.188 56.047 54.840 0.031 0.000 0.760 251 L CB -0.285 41.805 42.059 0.052 0.000 0.910 251 L HN 0.193 nan 8.230 nan 0.000 0.437 252 K N -0.221 120.144 120.400 -0.058 0.000 2.097 252 K HA -0.093 4.224 4.320 -0.006 0.000 0.205 252 K C 2.055 178.622 176.600 -0.056 0.000 1.050 252 K CA 1.217 57.428 56.287 -0.127 0.000 0.938 252 K CB -0.359 32.081 32.500 -0.099 0.000 0.718 252 K HN 0.368 nan 8.250 nan 0.000 0.442 253 G N 0.808 109.604 108.800 -0.005 0.000 2.448 253 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.218 253 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.218 253 G C 1.573 176.490 174.900 0.029 0.000 1.135 253 G CA 1.062 46.175 45.100 0.022 0.000 0.784 253 G HN 0.530 nan 8.290 nan 0.000 0.543 254 C N -2.870 116.437 119.300 0.010 0.000 3.336 254 C HA 0.430 4.887 4.460 -0.006 0.000 0.291 254 C C 2.371 177.358 174.990 -0.006 0.000 1.363 254 C CA -0.294 58.723 59.018 -0.001 0.000 1.737 254 C CB -0.994 26.735 27.740 -0.018 0.000 2.274 254 C HN 0.289 nan 8.230 nan 0.000 0.663 255 C N 1.122 120.419 119.300 -0.004 0.000 2.432 255 C HA -0.078 4.378 4.460 -0.006 0.000 0.277 255 C C 2.809 177.842 174.990 0.070 0.000 1.249 255 C CA 2.228 61.235 59.018 -0.018 0.000 1.725 255 C CB -0.955 26.697 27.740 -0.147 0.000 2.028 255 C HN 0.723 nan 8.230 nan 0.000 0.477 256 M N 0.944 120.669 119.600 0.209 0.000 2.229 256 M HA -0.075 4.402 4.480 -0.006 0.000 0.264 256 M C 1.639 177.900 176.300 -0.066 0.000 1.063 256 M CA 1.755 57.076 55.300 0.035 0.000 1.114 256 M CB -0.589 31.933 32.600 -0.131 0.000 1.387 256 M HN 0.289 nan 8.290 nan 0.000 0.420 257 E N 0.138 120.316 120.200 -0.036 0.000 2.051 257 E HA -0.131 4.215 4.350 -0.006 0.000 0.192 257 E C 1.972 178.498 176.600 -0.123 0.000 0.991 257 E CA 1.953 58.306 56.400 -0.079 0.000 0.799 257 E CB -0.412 29.253 29.700 -0.059 0.000 0.748 257 E HN 0.574 nan 8.360 nan 0.000 0.449 258 I N 0.064 120.558 120.570 -0.126 0.000 2.252 258 I HA -0.242 3.924 4.170 -0.006 0.000 0.245 258 I C 2.255 178.259 176.117 -0.188 0.000 1.102 258 I CA 1.010 62.196 61.300 -0.189 0.000 1.385 258 I CB -0.191 37.684 38.000 -0.208 0.000 1.064 258 I HN 0.155 nan 8.210 nan 0.000 0.414 259 M N 0.180 119.696 119.600 -0.141 0.000 2.229 259 M HA -0.144 4.332 4.480 -0.006 0.000 0.264 259 M C 2.578 178.767 176.300 -0.184 0.000 1.063 259 M CA 1.811 57.021 55.300 -0.150 0.000 1.114 259 M CB -0.391 32.145 32.600 -0.107 0.000 1.387 259 M HN 0.350 nan 8.290 nan 0.000 0.420 260 S N 0.883 116.474 115.700 -0.183 0.000 2.383 260 S HA -0.139 4.328 4.470 -0.006 0.000 0.227 260 S C 1.796 176.270 174.600 -0.210 0.000 1.026 260 S CA 0.946 59.026 58.200 -0.199 0.000 0.981 260 S CB -0.723 62.369 63.200 -0.180 0.000 0.818 260 S HN 0.447 nan 8.310 nan 0.000 0.472 261 L N 1.617 122.717 121.223 -0.205 0.000 2.056 261 L HA 0.134 4.471 4.340 -0.006 0.000 0.207 261 L C 2.587 179.316 176.870 -0.234 0.000 1.078 261 L CA 1.608 56.316 54.840 -0.220 0.000 0.749 261 L CB -0.567 41.355 42.059 -0.228 0.000 0.901 261 L HN 0.167 nan 8.230 nan 0.000 0.433 262 R N -0.607 119.751 120.500 -0.236 0.000 2.148 262 R HA -0.013 4.324 4.340 -0.006 0.000 0.227 262 R C 2.220 178.354 176.300 -0.276 0.000 1.103 262 R CA 0.998 56.957 56.100 -0.236 0.000 0.983 262 R CB -0.441 29.735 30.300 -0.206 0.000 0.874 262 R HN 0.551 nan 8.270 nan 0.000 0.451 263 A N 0.895 123.553 122.820 -0.269 0.000 1.897 263 A HA 0.011 4.328 4.320 -0.006 0.000 0.215 263 A C 2.287 179.684 177.584 -0.312 0.000 1.181 263 A CA 1.326 53.180 52.037 -0.306 0.000 0.620 263 A CB -0.439 18.384 19.000 -0.294 0.000 0.821 263 A HN 0.348 nan 8.150 nan 0.000 0.443 264 A N 0.104 122.760 122.820 -0.274 0.000 1.930 264 A HA 0.022 4.339 4.320 -0.006 0.000 0.217 264 A C 2.126 179.603 177.584 -0.179 0.000 1.175 264 A CA 1.755 53.648 52.037 -0.240 0.000 0.627 264 A CB -1.122 17.740 19.000 -0.231 0.000 0.815 264 A HN 1.135 nan 8.150 nan 0.000 0.443 265 V N -3.115 116.678 119.914 -0.202 0.000 3.305 265 V HA 0.063 4.180 4.120 -0.006 0.000 0.269 265 V C 1.344 177.305 176.094 -0.221 0.000 1.157 265 V CA 1.429 63.638 62.300 -0.152 0.000 1.157 265 V CB -0.903 30.840 31.823 -0.133 0.000 0.772 265 V HN 0.476 nan 8.190 nan 0.000 0.498 266 R N -0.725 119.544 120.500 -0.385 0.000 2.633 266 R HA 0.293 4.630 4.340 -0.006 0.000 0.348 266 R C -0.126 175.992 176.300 -0.304 0.000 1.100 266 R CA -0.591 55.077 56.100 -0.720 0.000 1.068 266 R CB 0.171 29.693 30.300 -1.296 0.000 1.351 266 R HN 0.603 nan 8.270 nan 0.000 0.575 267 Y N 1.851 122.028 120.300 -0.205 0.000 2.610 267 Y HA -0.046 4.502 4.550 -0.004 0.000 0.332 267 Y C -0.017 175.942 175.900 0.098 0.000 1.201 267 Y CA -0.123 57.918 58.100 -0.099 0.000 1.465 267 Y CB 0.469 38.865 38.460 -0.107 0.000 1.283 267 Y HN -0.007 nan 8.280 nan 0.000 0.563 268 D N 8.250 128.233 120.400 -0.696 0.000 2.453 268 D HA 0.280 4.916 4.640 -0.006 0.000 0.238 268 D C -2.259 173.626 176.300 -0.691 0.000 1.088 268 D CA -2.384 51.384 54.000 -0.386 0.000 0.854 268 D CB 1.988 42.743 40.800 -0.075 0.000 1.076 268 D HN 0.317 nan 8.370 nan 0.000 0.533 269 P HA -0.098 nan 4.420 nan 0.000 0.216 269 P C 1.114 178.396 177.300 -0.031 0.000 1.150 269 P CA 0.854 63.872 63.100 -0.137 0.000 0.837 269 P CB 0.566 32.331 31.700 0.108 0.000 0.786 270 E N -0.458 119.728 120.200 -0.022 0.000 2.072 270 E HA -0.099 4.248 4.350 -0.006 0.000 0.190 270 E C 1.797 178.428 176.600 0.052 0.000 0.982 270 E CA 1.627 58.044 56.400 0.028 0.000 0.803 270 E CB -0.137 29.578 29.700 0.026 0.000 0.755 270 E HN 0.288 nan 8.360 nan 0.000 0.453 271 S N 0.031 115.771 115.700 0.067 0.000 2.548 271 S HA -0.044 4.422 4.470 -0.006 0.000 0.215 271 S C 0.457 175.154 174.600 0.161 0.000 0.976 271 S CA 0.475 58.769 58.200 0.157 0.000 0.908 271 S CB 0.285 63.689 63.200 0.341 0.000 0.781 271 S HN 0.167 nan 8.310 nan 0.000 0.519 272 D N 1.897 122.349 120.400 0.086 0.000 2.686 272 D HA -0.141 4.496 4.640 -0.006 0.000 0.235 272 D C -0.086 176.459 176.300 0.408 0.000 1.160 272 D CA 1.323 55.465 54.000 0.236 0.000 0.645 272 D CB -1.496 39.462 40.800 0.263 0.000 1.039 272 D HN 0.753 nan 8.370 nan 0.000 0.423 273 T N -2.355 112.334 114.554 0.224 0.000 2.924 273 T HA 0.718 5.065 4.350 -0.006 0.000 0.291 273 T C 0.584 175.336 174.700 0.087 0.000 1.045 273 T CA -1.172 61.129 62.100 0.335 0.000 1.015 273 T CB 1.662 70.614 68.868 0.141 0.000 1.103 273 T HN 0.135 nan 8.240 nan 0.000 0.496 274 L N 0.980 122.162 121.223 -0.068 0.000 2.399 274 L HA 0.550 4.886 4.340 -0.006 0.000 0.265 274 L C 0.328 177.092 176.870 -0.175 0.000 1.089 274 L CA -0.818 53.858 54.840 -0.274 0.000 0.802 274 L CB 1.558 43.279 42.059 -0.563 0.000 1.180 274 L HN 0.762 nan 8.230 nan 0.000 0.454 275 T N 3.000 117.418 114.554 -0.226 0.000 2.786 275 T HA 0.505 4.852 4.350 -0.006 0.000 0.283 275 T C -0.269 174.302 174.700 -0.215 0.000 0.992 275 T CA -0.450 61.540 62.100 -0.183 0.000 0.954 275 T CB 0.789 69.579 68.868 -0.130 0.000 0.934 275 T HN 0.243 nan 8.240 nan 0.000 0.440 276 L N 2.570 123.706 121.223 -0.146 0.000 2.289 276 L HA 0.349 4.686 4.340 -0.006 0.000 0.285 276 L C 0.859 177.664 176.870 -0.109 0.000 1.049 276 L CA -0.733 54.020 54.840 -0.144 0.000 0.804 276 L CB 1.211 43.203 42.059 -0.112 0.000 1.195 276 L HN 0.777 nan 8.230 nan 0.000 0.428 277 S N 2.345 117.968 115.700 -0.128 0.000 3.462 277 S HA -0.248 4.218 4.470 -0.006 0.000 0.370 277 S C 1.327 175.882 174.600 -0.076 0.000 1.028 277 S CA 0.831 58.971 58.200 -0.100 0.000 1.119 277 S CB -1.320 61.842 63.200 -0.064 0.000 0.906 277 S HN 1.294 nan 8.310 nan 0.000 0.471 278 G N 0.727 109.466 108.800 -0.102 0.000 2.180 278 G HA2 -0.375 3.581 3.960 -0.006 0.000 0.263 278 G HA3 -0.375 3.581 3.960 -0.006 0.000 0.263 278 G C 0.395 175.340 174.900 0.076 0.000 0.989 278 G CA 1.367 46.462 45.100 -0.007 0.000 0.692 278 G HN 0.966 nan 8.290 nan 0.000 0.526 279 E N -2.156 118.060 120.200 0.027 0.000 2.576 279 E HA 0.359 4.705 4.350 -0.006 0.000 0.214 279 E C 1.046 177.654 176.600 0.013 0.000 0.859 279 E CA -0.259 56.163 56.400 0.037 0.000 1.399 279 E CB 0.283 30.001 29.700 0.031 0.000 1.374 279 E HN 0.475 nan 8.360 nan 0.000 0.718 280 M N 2.369 121.964 119.600 -0.008 0.000 2.078 280 M HA 0.596 5.073 4.480 -0.006 0.000 0.320 280 M C -1.352 174.910 176.300 -0.063 0.000 0.969 280 M CA -0.587 54.709 55.300 -0.007 0.000 0.929 280 M CB 1.563 34.193 32.600 0.050 0.000 1.504 280 M HN 0.143 nan 8.290 nan 0.000 0.419 281 A N 4.823 127.533 122.820 -0.183 0.000 2.366 281 A HA 0.632 4.948 4.320 -0.006 0.000 0.272 281 A C -0.570 176.942 177.584 -0.121 0.000 1.135 281 A CA -0.522 51.317 52.037 -0.329 0.000 0.804 281 A CB 0.249 18.619 19.000 -1.050 0.000 1.064 281 A HN 0.897 nan 8.150 nan 0.000 0.499 282 V N 0.315 120.245 119.914 0.027 0.000 2.789 282 V HA 0.621 4.738 4.120 -0.006 0.000 0.311 282 V C -0.488 175.811 176.094 0.341 0.000 1.073 282 V CA -1.323 61.101 62.300 0.206 0.000 0.921 282 V CB 1.676 33.638 31.823 0.232 0.000 1.009 282 V HN 0.770 nan 8.190 nan 0.000 0.426 283 K N 2.307 122.894 120.400 0.312 0.000 2.107 283 K HA 0.474 4.790 4.320 -0.006 0.000 0.251 283 K C 1.181 177.831 176.600 0.083 0.000 1.012 283 K CA -0.485 55.943 56.287 0.234 0.000 0.920 283 K CB 1.391 33.981 32.500 0.150 0.000 1.033 283 K HN 0.728 nan 8.250 nan 0.000 0.478 284 R N 1.029 121.284 120.500 -0.408 0.000 2.083 284 R HA -0.201 4.135 4.340 -0.006 0.000 0.237 284 R C 2.057 178.239 176.300 -0.197 0.000 1.137 284 R CA 1.795 57.441 56.100 -0.755 0.000 0.951 284 R CB -0.085 29.728 30.300 -0.812 0.000 0.851 284 R HN 0.710 nan 8.270 nan 0.000 0.434 285 E N 1.058 121.200 120.200 -0.097 0.000 2.077 285 E HA -0.242 4.104 4.350 -0.006 0.000 0.193 285 E C 1.936 178.583 176.600 0.079 0.000 0.989 285 E CA 1.254 57.650 56.400 -0.006 0.000 0.800 285 E CB 0.131 29.832 29.700 0.003 0.000 0.746 285 E HN 0.421 nan 8.360 nan 0.000 0.452 286 Q N -0.034 119.846 119.800 0.133 0.000 2.079 286 Q HA -0.145 4.192 4.340 -0.006 0.000 0.200 286 Q C 2.285 178.515 176.000 0.384 0.000 0.974 286 Q CA 1.108 57.057 55.803 0.244 0.000 0.840 286 Q CB -0.034 28.876 28.738 0.286 0.000 0.898 286 Q HN 0.261 nan 8.270 nan 0.000 0.430 287 L N 1.015 122.401 121.223 0.272 0.000 2.179 287 L HA -0.090 4.247 4.340 -0.006 0.000 0.208 287 L C 2.163 179.113 176.870 0.134 0.000 1.096 287 L CA 1.609 56.516 54.840 0.112 0.000 0.779 287 L CB -0.226 41.873 42.059 0.067 0.000 0.922 287 L HN -0.001 nan 8.230 nan 0.000 0.443 288 K N -0.773 119.704 120.400 0.128 0.000 2.057 288 K HA -0.148 4.169 4.320 -0.006 0.000 0.206 288 K C 1.454 178.138 176.600 0.139 0.000 1.050 288 K CA 1.528 57.877 56.287 0.103 0.000 0.935 288 K CB 0.003 32.532 32.500 0.048 0.000 0.715 288 K HN 0.334 nan 8.250 nan 0.000 0.439 289 N N -0.160 118.639 118.700 0.164 0.000 2.422 289 N HA -0.009 4.728 4.740 -0.006 0.000 0.181 289 N C 1.191 176.829 175.510 0.214 0.000 1.080 289 N CA 0.812 53.953 53.050 0.151 0.000 0.893 289 N CB 0.448 39.001 38.487 0.110 0.000 0.973 289 N HN 0.319 nan 8.380 nan 0.000 0.456 290 G N -0.977 108.043 108.800 0.367 0.000 3.181 290 G HA2 0.371 4.327 3.960 -0.006 0.000 0.219 290 G HA3 0.371 4.327 3.960 -0.006 0.000 0.219 290 G C 0.935 176.160 174.900 0.542 0.000 1.182 290 G CA 0.434 45.828 45.100 0.491 0.000 0.791 290 G HN 0.407 nan 8.290 nan 0.000 0.537 291 G N -0.321 108.707 108.800 0.380 0.000 2.901 291 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.194 291 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.194 291 G C 1.227 176.293 174.900 0.276 0.000 1.020 291 G CA 0.107 45.440 45.100 0.388 0.000 0.787 291 G HN 0.230 nan 8.290 nan 0.000 0.477 292 L N 1.476 122.833 121.223 0.224 0.000 2.217 292 L HA 0.304 4.640 4.340 -0.006 0.000 0.211 292 L C 2.380 179.328 176.870 0.131 0.000 1.107 292 L CA 1.239 56.180 54.840 0.168 0.000 0.783 292 L CB -0.864 41.250 42.059 0.092 0.000 0.919 292 L HN 0.869 nan 8.230 nan 0.000 0.442 293 G N 0.782 109.653 108.800 0.118 0.000 2.611 293 G HA2 -0.413 3.544 3.960 -0.006 0.000 0.301 293 G HA3 -0.413 3.544 3.960 -0.006 0.000 0.301 293 G C 0.840 175.782 174.900 0.070 0.000 1.233 293 G CA 1.102 46.254 45.100 0.086 0.000 0.993 293 G HN 0.252 nan 8.290 nan 0.000 0.553 294 V N -0.886 119.063 119.914 0.057 0.000 3.141 294 V HA 0.054 4.171 4.120 -0.006 0.000 0.265 294 V C 2.793 178.917 176.094 0.050 0.000 1.126 294 V CA 2.153 64.480 62.300 0.045 0.000 1.141 294 V CB -0.625 31.218 31.823 0.033 0.000 0.743 294 V HN 0.919 nan 8.190 nan 0.000 0.492 295 V N 0.953 120.905 119.914 0.063 0.000 2.392 295 V HA -0.262 3.855 4.120 -0.006 0.000 0.249 295 V C 2.908 179.036 176.094 0.056 0.000 1.059 295 V CA 2.555 64.890 62.300 0.058 0.000 1.051 295 V CB -0.870 31.005 31.823 0.087 0.000 0.658 295 V HN 0.735 nan 8.190 nan 0.000 0.455 296 S N -0.214 115.534 115.700 0.080 0.000 2.368 296 S HA -0.224 4.242 4.470 -0.006 0.000 0.224 296 S C 1.761 176.491 174.600 0.216 0.000 1.029 296 S CA 1.689 59.972 58.200 0.138 0.000 0.988 296 S CB -0.455 62.828 63.200 0.138 0.000 0.838 296 S HN 0.658 nan 8.310 nan 0.000 0.462 297 D N 1.743 122.213 120.400 0.116 0.000 2.123 297 D HA -0.073 4.564 4.640 -0.006 0.000 0.196 297 D C 2.224 178.579 176.300 0.092 0.000 0.992 297 D CA 1.423 55.478 54.000 0.090 0.000 0.833 297 D CB -0.706 40.110 40.800 0.027 0.000 0.954 297 D HN 0.548 nan 8.370 nan 0.000 0.455 298 A N 0.656 123.506 122.820 0.051 0.000 1.930 298 A HA -0.108 4.208 4.320 -0.006 0.000 0.217 298 A C 2.390 179.964 177.584 -0.018 0.000 1.175 298 A CA 0.795 52.837 52.037 0.007 0.000 0.627 298 A CB -0.608 18.388 19.000 -0.006 0.000 0.815 298 A HN 0.194 nan 8.150 nan 0.000 0.443 299 I N -2.055 118.509 120.570 -0.010 0.000 2.202 299 I HA -0.210 3.957 4.170 -0.006 0.000 0.242 299 I C 2.242 178.268 176.117 -0.152 0.000 1.091 299 I CA 1.221 62.459 61.300 -0.102 0.000 1.368 299 I CB -0.453 37.461 38.000 -0.143 0.000 1.058 299 I HN 0.265 nan 8.210 nan 0.000 0.410 300 F N 1.256 121.134 119.950 -0.121 0.000 2.126 300 F HA -0.255 4.268 4.527 -0.006 0.000 0.299 300 F C 2.666 178.298 175.800 -0.280 0.000 1.096 300 F CA 1.974 59.870 58.000 -0.173 0.000 1.255 300 F CB -0.420 38.529 39.000 -0.085 0.000 0.997 300 F HN 0.115 nan 8.300 nan 0.000 0.479 301 E N 0.278 120.475 120.200 -0.005 0.000 2.077 301 E HA -0.250 4.097 4.350 -0.006 0.000 0.193 301 E C 2.206 178.720 176.600 -0.143 0.000 0.989 301 E CA 1.151 57.506 56.400 -0.074 0.000 0.800 301 E CB -0.244 29.433 29.700 -0.037 0.000 0.746 301 E HN 0.349 nan 8.360 nan 0.000 0.452 302 L N 0.442 121.573 121.223 -0.153 0.000 2.027 302 L HA -0.007 4.330 4.340 -0.006 0.000 0.206 302 L C 2.268 178.997 176.870 -0.234 0.000 1.074 302 L CA 2.455 57.182 54.840 -0.189 0.000 0.745 302 L CB -0.978 40.970 42.059 -0.185 0.000 0.898 302 L HN 0.177 nan 8.230 nan 0.000 0.433 303 G N -0.666 107.961 108.800 -0.287 0.000 2.446 303 G HA2 -0.365 3.592 3.960 -0.006 0.000 0.217 303 G HA3 -0.365 3.592 3.960 -0.006 0.000 0.217 303 G C 1.721 176.399 174.900 -0.371 0.000 1.168 303 G CA 0.980 45.900 45.100 -0.300 0.000 0.771 303 G HN 0.473 nan 8.290 nan 0.000 0.551 304 K N 0.225 120.225 120.400 -0.666 0.000 2.057 304 K HA -0.065 4.252 4.320 -0.006 0.000 0.207 304 K C 2.648 179.183 176.600 -0.108 0.000 1.049 304 K CA 1.547 57.529 56.287 -0.508 0.000 0.931 304 K CB -0.321 31.890 32.500 -0.482 0.000 0.714 304 K HN 0.264 nan 8.250 nan 0.000 0.440 305 S N 0.403 116.042 115.700 -0.101 0.000 2.402 305 S HA -0.004 4.463 4.470 -0.006 0.000 0.229 305 S C 1.726 176.381 174.600 0.092 0.000 1.021 305 S CA 0.675 58.886 58.200 0.019 0.000 0.974 305 S CB -0.126 63.060 63.200 -0.023 0.000 0.800 305 S HN 0.347 nan 8.310 nan 0.000 0.484 306 L N 0.882 122.072 121.223 -0.055 0.000 2.478 306 L HA 0.036 4.373 4.340 -0.006 0.000 0.223 306 L C 2.598 179.588 176.870 0.201 0.000 1.140 306 L CA 0.599 55.408 54.840 -0.051 0.000 0.842 306 L CB -0.514 41.439 42.059 -0.176 0.000 0.953 306 L HN 0.341 nan 8.230 nan 0.000 0.452 307 S N 0.470 116.296 115.700 0.209 0.000 2.374 307 S HA -0.246 4.221 4.470 -0.006 0.000 0.227 307 S C 2.061 176.826 174.600 0.274 0.000 1.037 307 S CA 1.570 59.920 58.200 0.250 0.000 1.024 307 S CB -0.019 63.337 63.200 0.260 0.000 0.861 307 S HN 0.514 nan 8.310 nan 0.000 0.456 308 A N -0.731 122.264 122.820 0.292 0.000 2.168 308 A HA 0.191 4.508 4.320 -0.006 0.000 0.215 308 A C 1.644 179.385 177.584 0.262 0.000 1.152 308 A CA 0.615 52.790 52.037 0.229 0.000 0.716 308 A CB -0.680 18.401 19.000 0.135 0.000 0.794 308 A HN 0.636 nan 8.150 nan 0.000 0.465 309 F N -0.260 119.795 119.950 0.175 0.000 2.615 309 F HA 0.041 4.564 4.527 -0.007 0.000 0.297 309 F C 0.565 176.602 175.800 0.394 0.000 1.124 309 F CA 0.388 58.563 58.000 0.291 0.000 1.451 309 F CB 0.067 39.147 39.000 0.133 0.000 1.103 309 F HN 0.208 nan 8.300 nan 0.000 0.569 310 N N 1.568 120.548 118.700 0.467 0.000 2.714 310 N HA -0.201 4.535 4.740 -0.006 0.000 0.253 310 N C -0.613 175.174 175.510 0.461 0.000 1.024 310 N CA 0.459 53.742 53.050 0.388 0.000 0.726 310 N CB -1.756 36.928 38.487 0.328 0.000 0.908 310 N HN 0.258 nan 8.380 nan 0.000 0.542 311 L N 0.411 121.897 121.223 0.438 0.000 2.456 311 L HA 0.079 4.415 4.340 -0.006 0.000 0.272 311 L C 1.254 178.324 176.870 0.334 0.000 1.189 311 L CA -0.076 55.030 54.840 0.442 0.000 0.846 311 L CB 0.344 42.587 42.059 0.306 0.000 1.111 311 L HN 0.248 nan 8.230 nan 0.000 0.475 312 D N 0.006 120.616 120.400 0.350 0.000 2.549 312 D HA 0.110 4.747 4.640 -0.006 0.000 0.270 312 D C 0.311 176.739 176.300 0.215 0.000 1.181 312 D CA -0.636 53.525 54.000 0.267 0.000 1.070 312 D CB 0.550 41.523 40.800 0.289 0.000 1.154 312 D HN 0.320 nan 8.370 nan 0.000 0.602 313 D N -0.784 119.728 120.400 0.187 0.000 2.178 313 D HA -0.109 4.528 4.640 -0.006 0.000 0.201 313 D C 1.708 178.074 176.300 0.110 0.000 0.980 313 D CA 1.399 55.511 54.000 0.186 0.000 0.842 313 D CB -0.359 40.541 40.800 0.167 0.000 0.948 313 D HN 0.444 nan 8.370 nan 0.000 0.472 314 T N 0.844 115.429 114.554 0.052 0.000 2.777 314 T HA -0.101 4.245 4.350 -0.006 0.000 0.266 314 T C 1.815 176.384 174.700 -0.219 0.000 1.040 314 T CA 0.976 62.981 62.100 -0.158 0.000 1.141 314 T CB -0.052 68.538 68.868 -0.463 0.000 0.868 314 T HN 0.259 nan 8.240 nan 0.000 0.444 315 E N 0.393 120.604 120.200 0.019 0.000 2.077 315 E HA -0.080 4.266 4.350 -0.006 0.000 0.193 315 E C 2.326 178.835 176.600 -0.150 0.000 0.989 315 E CA 0.816 57.260 56.400 0.073 0.000 0.800 315 E CB -0.176 29.842 29.700 0.530 0.000 0.746 315 E HN 0.219 nan 8.360 nan 0.000 0.452 316 V N 1.357 121.196 119.914 -0.125 0.000 2.295 316 V HA -0.294 3.823 4.120 -0.006 0.000 0.246 316 V C 2.325 178.073 176.094 -0.577 0.000 1.049 316 V CA 1.905 64.010 62.300 -0.325 0.000 1.024 316 V CB -0.750 30.862 31.823 -0.352 0.000 0.648 316 V HN 0.342 nan 8.190 nan 0.000 0.447 317 A N -0.416 122.073 122.820 -0.551 0.000 1.933 317 A HA -0.155 4.162 4.320 -0.006 0.000 0.218 317 A C 2.206 179.561 177.584 -0.383 0.000 1.175 317 A CA 1.823 53.581 52.037 -0.464 0.000 0.628 317 A CB -0.496 18.441 19.000 -0.105 0.000 0.814 317 A HN 0.521 nan 8.150 nan 0.000 0.444 318 L N -0.987 119.913 121.223 -0.539 0.000 2.131 318 L HA -0.079 4.257 4.340 -0.006 0.000 0.206 318 L C 2.332 178.838 176.870 -0.607 0.000 1.087 318 L CA 0.208 54.638 54.840 -0.682 0.000 0.767 318 L CB -0.387 40.925 42.059 -1.245 0.000 0.917 318 L HN 0.253 nan 8.230 nan 0.000 0.441 319 L N 0.007 120.911 121.223 -0.531 0.000 2.079 319 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 319 L C 2.594 179.352 176.870 -0.187 0.000 1.081 319 L CA 1.797 56.581 54.840 -0.094 0.000 0.752 319 L CB -1.081 40.947 42.059 -0.051 0.000 0.896 319 L HN 0.379 nan 8.230 nan 0.000 0.433 320 Q N -1.252 118.351 119.800 -0.329 0.000 2.084 320 Q HA -0.158 4.179 4.340 -0.006 0.000 0.202 320 Q C 2.254 178.165 176.000 -0.148 0.000 0.978 320 Q CA 1.671 57.272 55.803 -0.338 0.000 0.844 320 Q CB -0.176 28.100 28.738 -0.769 0.000 0.898 320 Q HN 0.551 nan 8.270 nan 0.000 0.426 321 A N 0.236 122.947 122.820 -0.182 0.000 1.969 321 A HA -0.105 4.212 4.320 -0.006 0.000 0.218 321 A C 2.282 179.699 177.584 -0.279 0.000 1.169 321 A CA 1.046 52.864 52.037 -0.365 0.000 0.635 321 A CB -0.477 17.823 19.000 -1.167 0.000 0.810 321 A HN 0.207 nan 8.150 nan 0.000 0.445 322 V N 0.028 119.855 119.914 -0.144 0.000 2.427 322 V HA -0.215 3.901 4.120 -0.006 0.000 0.248 322 V C 2.511 178.608 176.094 0.005 0.000 1.051 322 V CA 1.742 64.053 62.300 0.019 0.000 1.048 322 V CB -0.643 31.269 31.823 0.149 0.000 0.666 322 V HN 0.567 nan 8.190 nan 0.000 0.456 323 L N -0.853 120.350 121.223 -0.034 0.000 2.056 323 L HA -0.172 4.165 4.340 -0.006 0.000 0.207 323 L C 2.417 179.279 176.870 -0.014 0.000 1.078 323 L CA 1.326 56.147 54.840 -0.032 0.000 0.749 323 L CB -0.546 41.471 42.059 -0.069 0.000 0.901 323 L HN 0.344 nan 8.230 nan 0.000 0.433 324 L N -0.495 120.714 121.223 -0.022 0.000 2.027 324 L HA -0.100 4.236 4.340 -0.006 0.000 0.206 324 L C 1.558 178.463 176.870 0.059 0.000 1.074 324 L CA 1.634 56.477 54.840 0.005 0.000 0.745 324 L CB -0.232 41.809 42.059 -0.029 0.000 0.898 324 L HN 0.137 nan 8.230 nan 0.000 0.433 325 M N 1.038 120.673 119.600 0.058 0.000 3.586 325 M HA 0.214 4.691 4.480 -0.006 0.000 0.225 325 M C -0.094 176.260 176.300 0.090 0.000 1.428 325 M CA 0.342 55.710 55.300 0.112 0.000 1.613 325 M CB -1.150 31.548 32.600 0.163 0.000 1.063 325 M HN 0.106 nan 8.290 nan 0.000 0.593 326 S N 0.687 116.430 115.700 0.071 0.000 2.472 326 S HA 0.427 4.893 4.470 -0.006 0.000 0.303 326 S C 1.166 175.794 174.600 0.047 0.000 1.099 326 S CA -0.652 57.579 58.200 0.052 0.000 1.077 326 S CB 1.568 64.790 63.200 0.036 0.000 1.031 326 S HN 0.649 nan 8.310 nan 0.000 0.487 327 T N -1.776 112.801 114.554 0.038 0.000 3.188 327 T HA 0.107 4.453 4.350 -0.006 0.000 0.250 327 T C 0.205 174.918 174.700 0.021 0.000 1.077 327 T CA -0.179 61.938 62.100 0.028 0.000 0.967 327 T CB -0.267 68.616 68.868 0.025 0.000 1.006 327 T HN 0.394 nan 8.240 nan 0.000 0.552 328 D N 1.722 122.134 120.400 0.020 0.000 2.934 328 D HA 0.285 4.922 4.640 -0.006 0.000 0.237 328 D C 0.012 176.321 176.300 0.014 0.000 1.158 328 D CA -0.209 53.799 54.000 0.014 0.000 0.971 328 D CB -0.180 40.627 40.800 0.011 0.000 1.123 328 D HN 0.286 nan 8.370 nan 0.000 0.467 329 R N -0.507 120.002 120.500 0.014 0.000 2.739 329 R HA 0.467 4.804 4.340 -0.006 0.000 0.271 329 R C -0.675 175.630 176.300 0.008 0.000 1.010 329 R CA -0.822 55.285 56.100 0.012 0.000 0.897 329 R CB 1.524 31.834 30.300 0.017 0.000 1.236 329 R HN 0.096 nan 8.270 nan 0.000 0.466 330 S N -0.302 115.401 115.700 0.004 0.000 2.617 330 S HA 0.646 5.113 4.470 -0.006 0.000 0.283 330 S C 0.791 175.390 174.600 -0.002 0.000 1.189 330 S CA 0.168 58.368 58.200 0.001 0.000 1.036 330 S CB 1.675 64.875 63.200 -0.000 0.000 1.014 330 S HN 1.114 nan 8.310 nan 0.000 0.522 331 G N 0.655 109.453 108.800 -0.004 0.000 2.157 331 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.239 331 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.239 331 G C -0.118 174.776 174.900 -0.010 0.000 0.982 331 G CA 0.023 45.119 45.100 -0.007 0.000 0.650 331 G HN 0.777 nan 8.290 nan 0.000 0.527 332 L N 0.434 121.652 121.223 -0.008 0.000 2.439 332 L HA 0.494 4.831 4.340 -0.006 0.000 0.269 332 L C 1.401 178.262 176.870 -0.015 0.000 1.179 332 L CA -0.518 54.315 54.840 -0.012 0.000 0.828 332 L CB 0.576 42.632 42.059 -0.005 0.000 1.106 332 L HN 0.140 nan 8.230 nan 0.000 0.467 336 D N 0.980 121.383 120.400 0.005 0.000 2.144 336 D HA -0.171 4.465 4.640 -0.006 0.000 0.200 336 D C 1.879 178.185 176.300 0.010 0.000 0.978 336 D CA 1.922 55.927 54.000 0.008 0.000 0.833 336 D CB 0.150 40.952 40.800 0.004 0.000 0.961 336 D HN 0.428 nan 8.370 nan 0.000 0.470 337 K N -0.282 120.121 120.400 0.005 0.000 2.097 337 K HA -0.045 4.272 4.320 -0.006 0.000 0.205 337 K C 2.119 178.732 176.600 0.021 0.000 1.050 337 K CA 0.849 57.139 56.287 0.006 0.000 0.938 337 K CB -0.051 32.446 32.500 -0.006 0.000 0.718 337 K HN 0.222 nan 8.250 nan 0.000 0.442 338 I N 0.807 121.392 120.570 0.026 0.000 2.315 338 I HA -0.227 3.940 4.170 -0.006 0.000 0.248 338 I C 2.073 178.228 176.117 0.063 0.000 1.117 338 I CA 1.200 62.530 61.300 0.050 0.000 1.404 338 I CB -0.124 37.902 38.000 0.043 0.000 1.071 338 I HN 0.249 nan 8.210 nan 0.000 0.419 339 E N 0.733 120.960 120.200 0.046 0.000 2.072 339 E HA -0.200 4.146 4.350 -0.006 0.000 0.191 339 E C 2.138 178.770 176.600 0.052 0.000 0.985 339 E CA 0.865 57.295 56.400 0.050 0.000 0.801 339 E CB 0.099 29.820 29.700 0.035 0.000 0.750 339 E HN 0.292 nan 8.360 nan 0.000 0.452 340 K N 0.527 120.949 120.400 0.037 0.000 2.063 340 K HA -0.090 4.227 4.320 -0.006 0.000 0.208 340 K C 2.288 178.906 176.600 0.030 0.000 1.048 340 K CA 0.953 57.255 56.287 0.026 0.000 0.928 340 K CB -0.535 31.971 32.500 0.010 0.000 0.713 340 K HN -0.021 nan 8.250 nan 0.000 0.442 341 S N 1.541 117.271 115.700 0.050 0.000 2.359 341 S HA -0.197 4.269 4.470 -0.006 0.000 0.224 341 S C 2.063 176.767 174.600 0.173 0.000 1.035 341 S CA 1.228 59.475 58.200 0.079 0.000 1.018 341 S CB -0.193 63.094 63.200 0.145 0.000 0.876 341 S HN 0.376 nan 8.310 nan 0.000 0.448 342 Q N 0.698 120.606 119.800 0.180 0.000 2.096 342 Q HA -0.191 4.146 4.340 -0.006 0.000 0.204 342 Q C 1.976 178.086 176.000 0.183 0.000 0.982 342 Q CA 1.452 57.382 55.803 0.212 0.000 0.850 342 Q CB -0.087 28.735 28.738 0.141 0.000 0.901 342 Q HN 0.622 nan 8.270 nan 0.000 0.422 343 E N -0.379 119.888 120.200 0.111 0.000 2.106 343 E HA -0.162 4.184 4.350 -0.006 0.000 0.192 343 E C 1.853 178.485 176.600 0.053 0.000 0.984 343 E CA 0.806 57.256 56.400 0.083 0.000 0.806 343 E CB -0.075 29.654 29.700 0.049 0.000 0.750 343 E HN 0.415 nan 8.360 nan 0.000 0.458 344 A N 0.506 123.329 122.820 0.004 0.000 1.898 344 A HA -0.175 4.142 4.320 -0.006 0.000 0.216 344 A C 1.841 179.370 177.584 -0.091 0.000 1.181 344 A CA 1.135 53.118 52.037 -0.090 0.000 0.620 344 A CB -0.757 18.130 19.000 -0.189 0.000 0.819 344 A HN 0.284 nan 8.150 nan 0.000 0.442 345 Y N -0.303 120.021 120.300 0.040 0.000 2.242 345 Y HA -0.097 4.449 4.550 -0.006 0.000 0.291 345 Y C 2.237 178.224 175.900 0.145 0.000 1.137 345 Y CA 1.207 59.344 58.100 0.061 0.000 1.181 345 Y CB -0.155 38.346 38.460 0.068 0.000 0.989 345 Y HN 0.189 nan 8.280 nan 0.000 0.527 346 L N -0.621 120.802 121.223 0.333 0.000 2.056 346 L HA -0.245 4.092 4.340 -0.006 0.000 0.207 346 L C 2.357 179.335 176.870 0.180 0.000 1.078 346 L CA 1.056 56.128 54.840 0.386 0.000 0.749 346 L CB -0.414 41.840 42.059 0.325 0.000 0.901 346 L HN 0.319 nan 8.230 nan 0.000 0.433 347 L N -0.615 120.608 121.223 0.001 0.000 2.156 347 L HA -0.135 4.202 4.340 -0.006 0.000 0.208 347 L C 2.660 179.254 176.870 -0.460 0.000 1.095 347 L CA 1.126 55.791 54.840 -0.292 0.000 0.770 347 L CB -0.245 41.656 42.059 -0.264 0.000 0.914 347 L HN 0.248 nan 8.230 nan 0.000 0.439 348 A N -0.198 122.514 122.820 -0.180 0.000 1.933 348 A HA -0.273 4.044 4.320 -0.006 0.000 0.218 348 A C 2.087 179.675 177.584 0.006 0.000 1.175 348 A CA 1.412 53.377 52.037 -0.119 0.000 0.628 348 A CB -0.787 18.173 19.000 -0.067 0.000 0.814 348 A HN 0.501 nan 8.150 nan 0.000 0.444 349 F N 0.812 120.708 119.950 -0.090 0.000 2.128 349 F HA -0.061 4.463 4.527 -0.006 0.000 0.295 349 F C 2.123 177.757 175.800 -0.278 0.000 1.100 349 F CA 1.586 59.591 58.000 0.009 0.000 1.260 349 F CB -0.821 38.323 39.000 0.240 0.000 1.009 349 F HN 0.499 nan 8.300 nan 0.000 0.476 350 E N -1.000 118.746 120.200 -0.757 0.000 2.085 350 E HA -0.262 4.084 4.350 -0.006 0.000 0.194 350 E C 2.142 178.471 176.600 -0.451 0.000 0.994 350 E CA 1.535 57.095 56.400 -1.400 0.000 0.801 350 E CB -0.193 28.658 29.700 -1.414 0.000 0.743 350 E HN 0.406 nan 8.360 nan 0.000 0.453 351 H N -1.320 117.576 119.070 -0.290 0.000 2.428 351 H HA -0.094 4.459 4.556 -0.006 0.000 0.296 351 H C 1.578 176.843 175.328 -0.106 0.000 1.062 351 H CA 1.237 57.174 56.048 -0.184 0.000 1.350 351 H CB -0.541 29.110 29.762 -0.185 0.000 1.403 351 H HN 0.322 nan 8.280 nan 0.000 0.533 352 Y N 0.955 121.230 120.300 -0.043 0.000 2.242 352 Y HA -0.136 4.409 4.550 -0.007 0.000 0.291 352 Y C 2.327 178.330 175.900 0.171 0.000 1.137 352 Y CA 0.711 58.807 58.100 -0.007 0.000 1.181 352 Y CB -0.308 38.166 38.460 0.024 0.000 0.989 352 Y HN -0.090 nan 8.280 nan 0.000 0.527 353 V N 0.891 120.931 119.914 0.210 0.000 2.343 353 V HA -0.327 3.789 4.120 -0.006 0.000 0.247 353 V C 2.067 178.171 176.094 0.015 0.000 1.051 353 V CA 2.102 64.503 62.300 0.168 0.000 1.036 353 V CB -0.677 31.313 31.823 0.277 0.000 0.654 353 V HN 0.456 nan 8.190 nan 0.000 0.451 354 N N -0.159 118.534 118.700 -0.011 0.000 2.120 354 N HA -0.205 4.532 4.740 -0.006 0.000 0.188 354 N C 1.822 177.303 175.510 -0.049 0.000 1.024 354 N CA 1.908 54.942 53.050 -0.026 0.000 0.852 354 N CB -0.587 37.886 38.487 -0.024 0.000 1.003 354 N HN 0.738 nan 8.380 nan 0.000 0.424 355 H N 1.041 120.031 119.070 -0.134 0.000 2.387 355 H HA 0.075 4.627 4.556 -0.006 0.000 0.299 355 H C 1.800 177.004 175.328 -0.206 0.000 1.099 355 H CA 1.539 57.514 56.048 -0.122 0.000 1.315 355 H CB 0.241 29.958 29.762 -0.075 0.000 1.380 355 H HN -0.014 nan 8.280 nan 0.000 0.513 356 R N 0.747 121.052 120.500 -0.326 0.000 2.193 356 R HA -0.011 4.326 4.340 -0.006 0.000 0.213 356 R C 0.228 176.280 176.300 -0.413 0.000 1.055 356 R CA 0.736 56.575 56.100 -0.435 0.000 0.995 356 R CB 0.017 30.010 30.300 -0.512 0.000 0.893 356 R HN 0.382 nan 8.270 nan 0.000 0.459 357 K N 1.043 121.272 120.400 -0.286 0.000 3.419 357 K HA -0.187 4.129 4.320 -0.006 0.000 0.272 357 K C -0.729 175.727 176.600 -0.242 0.000 0.973 357 K CA 0.397 56.556 56.287 -0.212 0.000 0.749 357 K CB -1.566 30.818 32.500 -0.193 0.000 1.403 357 K HN 0.403 nan 8.250 nan 0.000 0.456 358 H N 0.136 119.016 119.070 -0.316 0.000 2.836 358 H HA 0.069 4.621 4.556 -0.006 0.000 0.368 358 H C 1.400 176.620 175.328 -0.179 0.000 1.164 358 H CA 0.196 56.036 56.048 -0.346 0.000 1.425 358 H CB 0.527 29.807 29.762 -0.802 0.000 1.414 358 H HN 0.201 nan 8.280 nan 0.000 0.614 359 N N 1.377 120.095 118.700 0.030 0.000 2.336 359 N HA 0.048 4.785 4.740 -0.006 0.000 0.189 359 N C -0.189 175.331 175.510 0.017 0.000 1.113 359 N CA 0.186 53.240 53.050 0.008 0.000 0.858 359 N CB 0.110 38.596 38.487 -0.001 0.000 0.970 359 N HN 0.513 nan 8.380 nan 0.000 0.471 360 I N -1.094 119.507 120.570 0.052 0.000 2.428 360 I HA 0.551 4.718 4.170 -0.006 0.000 0.296 360 I C -2.440 173.669 176.117 -0.013 0.000 0.985 360 I CA -2.017 59.283 61.300 0.000 0.000 1.260 360 I CB 1.680 39.639 38.000 -0.068 0.000 1.389 360 I HN -0.245 nan 8.210 nan 0.000 0.484 361 P HA 0.189 nan 4.420 nan 0.000 0.276 361 P C -0.851 176.290 177.300 -0.264 0.000 1.252 361 P CA 0.226 63.138 63.100 -0.313 0.000 0.802 361 P CB 0.294 31.614 31.700 -0.632 0.000 1.035 362 H N -1.317 117.805 119.070 0.086 0.000 2.903 362 H HA -0.164 4.388 4.556 -0.005 0.000 0.285 362 H C 0.637 176.021 175.328 0.093 0.000 1.231 362 H CA 0.405 56.498 56.048 0.076 0.000 1.135 362 H CB -2.591 27.181 29.762 0.016 0.000 1.328 362 H HN 0.425 nan 8.280 nan 0.000 0.388 363 F N -0.128 119.855 119.950 0.056 0.000 2.146 363 F HA -0.136 4.387 4.527 -0.006 0.000 0.298 363 F C 2.479 178.362 175.800 0.138 0.000 1.096 363 F CA 2.056 60.064 58.000 0.014 0.000 1.275 363 F CB -0.131 38.856 39.000 -0.021 0.000 1.008 363 F HN 0.459 nan 8.300 nan 0.000 0.480 364 W N 2.941 124.344 121.300 0.171 0.000 2.354 364 W HA -0.145 4.511 4.660 -0.007 0.000 0.315 364 W C -0.869 175.615 176.519 -0.058 0.000 1.206 364 W CA 1.231 58.599 57.345 0.038 0.000 1.290 364 W CB -1.618 27.868 29.460 0.044 0.000 1.152 364 W HN -0.012 nan 8.180 nan 0.000 0.489 365 P HA -0.168 nan 4.420 nan 0.000 0.217 365 P C 1.233 178.393 177.300 -0.234 0.000 1.150 365 P CA 2.012 64.954 63.100 -0.264 0.000 0.832 365 P CB -0.322 31.327 31.700 -0.086 0.000 0.787 366 K N -0.939 119.384 120.400 -0.128 0.000 2.103 366 K HA -0.136 4.181 4.320 -0.006 0.000 0.207 366 K C 2.058 178.595 176.600 -0.105 0.000 1.048 366 K CA 0.967 57.217 56.287 -0.063 0.000 0.930 366 K CB -0.650 31.829 32.500 -0.034 0.000 0.716 366 K HN 0.019 nan 8.250 nan 0.000 0.444 367 L N 0.987 122.063 121.223 -0.246 0.000 2.109 367 L HA -0.060 4.276 4.340 -0.006 0.000 0.207 367 L C 1.770 178.379 176.870 -0.435 0.000 1.086 367 L CA 1.382 56.006 54.840 -0.359 0.000 0.760 367 L CB -0.366 41.469 42.059 -0.374 0.000 0.910 367 L HN 0.158 nan 8.230 nan 0.000 0.437 368 L N -1.665 119.200 121.223 -0.596 0.000 2.127 368 L HA -0.268 4.069 4.340 -0.006 0.000 0.211 368 L C 2.494 179.172 176.870 -0.319 0.000 1.089 368 L CA 1.369 55.886 54.840 -0.540 0.000 0.757 368 L CB -0.432 41.241 42.059 -0.643 0.000 0.899 368 L HN 0.307 nan 8.230 nan 0.000 0.434 369 M N -0.972 118.469 119.600 -0.264 0.000 2.319 369 M HA -0.129 4.348 4.480 -0.006 0.000 0.265 369 M C 2.060 178.249 176.300 -0.186 0.000 1.068 369 M CA 1.157 56.345 55.300 -0.186 0.000 1.118 369 M CB -0.027 32.491 32.600 -0.137 0.000 1.395 369 M HN 0.052 nan 8.290 nan 0.000 0.435 370 K N -0.063 120.193 120.400 -0.239 0.000 2.148 370 K HA -0.019 4.297 4.320 -0.006 0.000 0.204 370 K C 1.884 178.363 176.600 -0.203 0.000 1.050 370 K CA 0.998 57.131 56.287 -0.256 0.000 0.942 370 K CB -0.823 31.441 32.500 -0.394 0.000 0.724 370 K HN 0.231 nan 8.250 nan 0.000 0.446 371 V N 1.438 121.238 119.914 -0.190 0.000 2.295 371 V HA -0.237 3.880 4.120 -0.006 0.000 0.246 371 V C 2.166 178.188 176.094 -0.120 0.000 1.049 371 V CA 2.172 64.388 62.300 -0.140 0.000 1.024 371 V CB -0.839 30.907 31.823 -0.128 0.000 0.648 371 V HN 0.332 nan 8.190 nan 0.000 0.447 372 T N -0.354 114.123 114.554 -0.128 0.000 2.720 372 T HA -0.210 4.136 4.350 -0.006 0.000 0.268 372 T C 1.641 176.287 174.700 -0.090 0.000 1.037 372 T CA 1.738 63.779 62.100 -0.099 0.000 1.144 372 T CB -0.412 68.397 68.868 -0.098 0.000 0.864 372 T HN 0.484 nan 8.240 nan 0.000 0.444 373 D N 1.009 121.345 120.400 -0.107 0.000 2.117 373 D HA -0.018 4.618 4.640 -0.006 0.000 0.197 373 D C 2.112 178.356 176.300 -0.092 0.000 0.987 373 D CA 0.721 54.662 54.000 -0.098 0.000 0.829 373 D CB -0.409 40.319 40.800 -0.119 0.000 0.961 373 D HN 0.312 nan 8.370 nan 0.000 0.460 374 L N 0.406 121.564 121.223 -0.108 0.000 2.046 374 L HA -0.115 4.221 4.340 -0.006 0.000 0.208 374 L C 2.575 179.403 176.870 -0.069 0.000 1.077 374 L CA 1.098 55.878 54.840 -0.100 0.000 0.747 374 L CB -0.160 41.830 42.059 -0.115 0.000 0.896 374 L HN -0.061 nan 8.230 nan 0.000 0.432 375 R N -0.870 119.594 120.500 -0.060 0.000 2.096 375 R HA -0.134 4.203 4.340 -0.006 0.000 0.235 375 R C 2.251 178.536 176.300 -0.025 0.000 1.127 375 R CA 1.111 57.190 56.100 -0.036 0.000 0.968 375 R CB -0.277 30.003 30.300 -0.034 0.000 0.861 375 R HN 0.301 nan 8.270 nan 0.000 0.440 376 M N 0.370 119.949 119.600 -0.033 0.000 2.132 376 M HA -0.120 4.357 4.480 -0.006 0.000 0.263 376 M C 2.354 178.647 176.300 -0.012 0.000 1.065 376 M CA 1.486 56.773 55.300 -0.022 0.000 1.122 376 M CB -0.674 31.908 32.600 -0.029 0.000 1.365 376 M HN 0.126 nan 8.290 nan 0.000 0.411 377 I N 0.107 120.662 120.570 -0.025 0.000 2.163 377 I HA -0.241 3.926 4.170 -0.006 0.000 0.243 377 I C 2.571 178.694 176.117 0.011 0.000 1.085 377 I CA 1.570 62.859 61.300 -0.018 0.000 1.347 377 I CB -0.918 37.050 38.000 -0.053 0.000 1.044 377 I HN 0.348 nan 8.210 nan 0.000 0.408 378 G N 0.421 109.224 108.800 0.005 0.000 2.442 378 G HA2 -0.083 3.873 3.960 -0.006 0.000 0.219 378 G HA3 -0.083 3.873 3.960 -0.006 0.000 0.219 378 G C 0.948 175.893 174.900 0.075 0.000 1.141 378 G CA 0.671 45.799 45.100 0.047 0.000 0.763 378 G HN 0.496 nan 8.290 nan 0.000 0.554 382 A N 0.431 123.209 122.820 -0.069 0.000 1.933 382 A HA -0.111 4.206 4.320 -0.006 0.000 0.218 382 A C 2.427 179.949 177.584 -0.102 0.000 1.175 382 A CA 2.236 54.218 52.037 -0.091 0.000 0.628 382 A CB -1.009 18.005 19.000 0.023 0.000 0.814 382 A HN 0.465 nan 8.150 nan 0.000 0.444 383 S N -0.723 114.919 115.700 -0.096 0.000 2.383 383 S HA -0.191 4.275 4.470 -0.006 0.000 0.227 383 S C 2.194 176.645 174.600 -0.249 0.000 1.026 383 S CA 1.632 59.734 58.200 -0.163 0.000 0.981 383 S CB -0.306 62.840 63.200 -0.089 0.000 0.818 383 S HN 0.591 nan 8.310 nan 0.000 0.472 384 R N -0.455 119.970 120.500 -0.125 0.000 2.115 384 R HA 0.067 4.403 4.340 -0.006 0.000 0.226 384 R C 1.969 178.227 176.300 -0.070 0.000 1.100 384 R CA 1.504 57.579 56.100 -0.042 0.000 0.980 384 R CB -0.712 29.595 30.300 0.011 0.000 0.875 384 R HN 0.537 nan 8.270 nan 0.000 0.445 385 F N 0.419 120.169 119.950 -0.335 0.000 2.146 385 F HA -0.045 4.478 4.527 -0.006 0.000 0.298 385 F C 1.514 177.207 175.800 -0.178 0.000 1.096 385 F CA 1.270 59.097 58.000 -0.288 0.000 1.275 385 F CB -0.095 38.583 39.000 -0.536 0.000 1.008 385 F HN -0.018 nan 8.300 nan 0.000 0.480 386 L N -0.296 120.869 121.223 -0.097 0.000 2.013 386 L HA -0.238 4.098 4.340 -0.006 0.000 0.212 386 L C 1.292 178.043 176.870 -0.199 0.000 1.073 386 L CA 1.171 55.899 54.840 -0.186 0.000 0.753 386 L CB -1.105 40.822 42.059 -0.220 0.000 0.890 386 L HN 0.161 nan 8.230 nan 0.000 0.432 390 V N 2.235 122.082 119.914 -0.112 0.000 2.427 390 V HA -0.123 3.993 4.120 -0.006 0.000 0.248 390 V C 1.148 177.221 176.094 -0.034 0.000 1.051 390 V CA 1.635 63.904 62.300 -0.051 0.000 1.048 390 V CB -0.196 31.630 31.823 0.006 0.000 0.666 390 V HN 0.228 nan 8.190 nan 0.000 0.456 394 T N -0.295 114.369 114.554 0.183 0.000 2.849 394 T HA -0.168 4.179 4.350 -0.006 0.000 0.270 394 T C 1.385 176.299 174.700 0.356 0.000 1.066 394 T CA 1.970 64.207 62.100 0.227 0.000 1.130 394 T CB -0.158 68.758 68.868 0.081 0.000 0.864 394 T HN 0.787 nan 8.240 nan 0.000 0.481 395 E N 1.570 121.915 120.200 0.242 0.000 2.209 395 E HA -0.135 4.212 4.350 -0.006 0.000 0.196 395 E C 1.777 178.522 176.600 0.241 0.000 0.993 395 E CA 0.992 57.513 56.400 0.202 0.000 0.819 395 E CB -0.642 29.134 29.700 0.127 0.000 0.745 395 E HN 0.466 nan 8.360 nan 0.000 0.477 396 L N -0.200 121.201 121.223 0.297 0.000 2.554 396 L HA 0.143 4.479 4.340 -0.006 0.000 0.226 396 L C 0.096 177.125 176.870 0.265 0.000 1.137 396 L CA -0.048 54.920 54.840 0.215 0.000 0.863 396 L CB -0.029 42.066 42.059 0.059 0.000 0.985 396 L HN 0.042 nan 8.230 nan 0.000 0.451 397 F N 0.344 120.513 119.950 0.364 0.000 2.402 397 F HA 0.408 4.932 4.527 -0.005 0.000 0.355 397 F C -2.044 173.985 175.800 0.382 0.000 1.123 397 F CA -2.971 55.336 58.000 0.512 0.000 1.021 397 F CB 0.538 39.819 39.000 0.468 0.000 1.160 397 F HN -0.298 nan 8.300 nan 0.000 0.451 398 P HA 0.059 nan 4.420 nan 0.000 0.266 398 P C -2.006 175.512 177.300 0.363 0.000 1.195 398 P CA -0.898 62.391 63.100 0.316 0.000 0.768 398 P CB 0.404 32.219 31.700 0.191 0.000 0.838 399 P HA -0.188 nan 4.420 nan 0.000 0.216 399 P C 1.343 178.757 177.300 0.191 0.000 1.153 399 P CA 1.014 64.231 63.100 0.195 0.000 0.858 399 P CB -0.110 31.666 31.700 0.127 0.000 0.789 400 L N -2.099 119.236 121.223 0.186 0.000 2.156 400 L HA -0.015 4.322 4.340 -0.006 0.000 0.208 400 L C 2.175 179.169 176.870 0.205 0.000 1.095 400 L CA 1.443 56.367 54.840 0.140 0.000 0.770 400 L CB -1.305 40.813 42.059 0.099 0.000 0.914 400 L HN -0.175 nan 8.230 nan 0.000 0.439 401 F N -0.135 119.905 119.950 0.151 0.000 2.102 401 F HA -0.194 4.331 4.527 -0.005 0.000 0.298 401 F C 2.086 178.078 175.800 0.319 0.000 1.105 401 F CA 1.733 59.898 58.000 0.273 0.000 1.239 401 F CB -0.555 38.687 39.000 0.404 0.000 0.991 401 F HN 0.035 nan 8.300 nan 0.000 0.474 402 L N -0.010 121.429 121.223 0.359 0.000 2.042 402 L HA -0.234 4.103 4.340 -0.006 0.000 0.210 402 L C 2.557 179.453 176.870 0.044 0.000 1.076 402 L CA 1.909 56.876 54.840 0.211 0.000 0.749 402 L CB -0.713 41.459 42.059 0.189 0.000 0.893 402 L HN 0.235 nan 8.230 nan 0.000 0.432 403 E N -0.125 120.095 120.200 0.033 0.000 2.072 403 E HA -0.207 4.140 4.350 -0.006 0.000 0.191 403 E C 2.189 178.694 176.600 -0.157 0.000 0.985 403 E CA 1.712 58.089 56.400 -0.039 0.000 0.801 403 E CB 0.116 29.807 29.700 -0.014 0.000 0.750 403 E HN 0.438 nan 8.360 nan 0.000 0.452 404 V N -1.586 118.157 119.914 -0.286 0.000 2.548 404 V HA -0.118 3.999 4.120 -0.006 0.000 0.249 404 V C 1.572 177.237 176.094 -0.714 0.000 1.055 404 V CA 1.336 63.308 62.300 -0.546 0.000 1.065 404 V CB -0.691 30.687 31.823 -0.741 0.000 0.681 404 V HN 0.170 nan 8.190 nan 0.000 0.462 405 F N 0.821 120.538 119.950 -0.388 0.000 2.660 405 F HA 0.411 4.934 4.527 -0.006 0.000 0.297 405 F C 1.187 176.742 175.800 -0.409 0.000 1.132 405 F CA -0.408 57.207 58.000 -0.641 0.000 1.372 405 F CB -0.174 37.900 39.000 -1.544 0.000 1.003 405 F HN 0.185 nan 8.300 nan 0.000 0.524 406 E N 0.911 121.041 120.200 -0.117 0.000 2.442 406 E HA -0.060 4.287 4.350 -0.006 0.000 0.262 406 E C -0.418 176.179 176.600 -0.005 0.000 1.004 406 E CA 0.294 56.678 56.400 -0.026 0.000 0.928 406 E CB 0.220 29.893 29.700 -0.044 0.000 0.937 406 E HN 0.210 nan 8.360 nan 0.000 0.446 407 D N 2.050 122.460 120.400 0.015 0.000 2.956 407 D HA -0.177 4.460 4.640 -0.006 0.000 0.240 407 D C -0.645 175.660 176.300 0.009 0.000 1.141 407 D CA 0.873 54.877 54.000 0.006 0.000 0.820 407 D CB -0.457 40.340 40.800 -0.004 0.000 0.988 407 D HN 0.275 nan 8.370 nan 0.000 0.417 408 Q N 0.000 119.810 119.800 0.017 0.000 2.315 408 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 408 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 408 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 408 Q HN 0.000 nan 8.270 nan 0.000 0.481