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 3ocb_1_B DATA FIRST_RESID 144 DATA SEQUENCE RVTMNEFEYL KLLGKGTFGK VILVKEKATG RYYAMKILKK EVIVAKDEVA DATA SEQUENCE HTLTENRVLQ NSRHPFLTAL KYSFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFSEDRARFY GAEIVSALDY LHSEKNVVYR DLKLENLMLD KDGHIKITDF DATA SEQUENCE GLCKEGIKDG ATMKXFCGTP EYLAPEVLED NDYGRAVDWW GLGVVMYEMM DATA SEQUENCE CGRLPFYNQD HEKLFELILM EEIRFPRTLG PEAKSLLSGL LKKDPKQRLG DATA SEQUENCE GGSEDAKEIM QHRFFAGIVW QHVYEKKLSP PFKPQVTSET DTRYFDEEFT DATA SEQUENCE AQMITITXXX XXXXXXXXXX XXRPHFPQFD YSASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 144 R HA 0.000 nan 4.340 nan 0.000 0.208 144 R C 0.000 176.198 176.300 -0.170 0.000 0.893 144 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 144 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 145 V N 0.290 120.039 119.914 -0.275 0.000 3.078 145 V HA 0.971 5.092 4.120 0.001 0.000 0.311 145 V C -0.386 175.279 176.094 -0.715 0.000 1.138 145 V CA 0.035 62.038 62.300 -0.494 0.000 1.007 145 V CB 2.100 33.505 31.823 -0.698 0.000 1.045 145 V HN 0.922 nan 8.190 nan 0.000 0.432 146 T N -0.293 113.874 114.554 -0.644 0.000 2.858 146 T HA 0.474 4.824 4.350 0.001 0.000 0.285 146 T C 1.001 175.494 174.700 -0.345 0.000 1.052 146 T CA -0.810 60.940 62.100 -0.584 0.000 1.009 146 T CB 1.639 70.390 68.868 -0.195 0.000 1.241 146 T HN 0.586 nan 8.240 nan 0.000 0.542 147 M N 1.716 121.340 119.600 0.040 0.000 2.106 147 M HA -0.115 4.366 4.480 0.001 0.000 0.259 147 M C 1.645 178.174 176.300 0.382 0.000 1.068 147 M CA 2.262 57.790 55.300 0.380 0.000 1.100 147 M CB -1.699 31.090 32.600 0.316 0.000 1.351 147 M HN 0.897 nan 8.290 nan 0.000 0.404 148 N N -0.059 118.739 118.700 0.163 0.000 2.421 148 N HA -0.023 4.718 4.740 0.001 0.000 0.201 148 N C 0.723 176.205 175.510 -0.045 0.000 1.198 148 N CA 0.261 53.377 53.050 0.109 0.000 0.838 148 N CB -0.058 38.467 38.487 0.064 0.000 1.011 148 N HN 0.234 nan 8.380 nan 0.000 0.463 149 E N -0.567 119.526 120.200 -0.179 0.000 2.479 149 E HA 0.218 4.569 4.350 0.001 0.000 0.193 149 E C -0.988 175.143 176.600 -0.781 0.000 1.049 149 E CA 0.144 56.221 56.400 -0.538 0.000 0.870 149 E CB 0.181 29.381 29.700 -0.834 0.000 0.944 149 E HN 0.357 nan 8.360 nan 0.000 0.492 150 F N 0.100 119.960 119.950 -0.150 0.000 2.565 150 F HA 0.388 4.915 4.527 0.001 0.000 0.313 150 F C 0.382 175.911 175.800 -0.452 0.000 1.091 150 F CA -1.106 56.711 58.000 -0.305 0.000 0.915 150 F CB 1.642 40.409 39.000 -0.388 0.000 1.208 150 F HN -0.298 nan 8.300 nan 0.000 0.453 151 E N 1.151 121.210 120.200 -0.235 0.000 2.277 151 E HA 0.301 4.652 4.350 0.001 0.000 0.274 151 E C -1.649 174.711 176.600 -0.401 0.000 1.022 151 E CA -0.691 55.581 56.400 -0.213 0.000 0.853 151 E CB 1.322 30.968 29.700 -0.089 0.000 1.086 151 E HN 0.471 nan 8.360 nan 0.000 0.397 152 Y N 2.334 122.682 120.300 0.081 0.000 2.388 152 Y HA 0.196 4.747 4.550 0.001 0.000 0.328 152 Y C 0.537 176.465 175.900 0.047 0.000 0.963 152 Y CA -0.330 57.809 58.100 0.065 0.000 1.240 152 Y CB 0.626 39.125 38.460 0.065 0.000 1.118 152 Y HN 0.394 nan 8.280 nan 0.000 0.484 153 L N 1.660 122.956 121.223 0.122 0.000 2.379 153 L HA 0.332 4.672 4.340 0.001 0.000 0.190 153 L C 0.165 177.075 176.870 0.067 0.000 1.111 153 L CA 0.448 55.338 54.840 0.083 0.000 0.820 153 L CB 0.240 42.338 42.059 0.065 0.000 1.046 153 L HN 0.271 nan 8.230 nan 0.000 0.485 154 K N 0.501 120.920 120.400 0.032 0.000 2.468 154 K HA 0.445 4.765 4.320 0.001 0.000 0.252 154 K C -1.515 175.087 176.600 0.004 0.000 0.932 154 K CA -0.750 55.546 56.287 0.016 0.000 0.794 154 K CB 2.990 35.479 32.500 -0.019 0.000 1.241 154 K HN -0.138 nan 8.250 nan 0.000 0.428 155 L N 4.184 125.434 121.223 0.046 0.000 2.367 155 L HA 0.201 4.541 4.340 0.001 0.000 0.275 155 L C 0.093 176.983 176.870 0.032 0.000 1.129 155 L CA 0.359 55.232 54.840 0.054 0.000 0.839 155 L CB 0.405 42.536 42.059 0.120 0.000 1.133 155 L HN 0.733 nan 8.230 nan 0.000 0.453 156 L N 4.391 125.579 121.223 -0.058 0.000 2.537 156 L HA 0.514 4.855 4.340 0.001 0.000 0.224 156 L C 0.849 177.624 176.870 -0.159 0.000 1.065 156 L CA 0.254 55.041 54.840 -0.088 0.000 0.860 156 L CB -0.068 41.842 42.059 -0.248 0.000 1.086 156 L HN 0.762 nan 8.230 nan 0.000 0.482 157 G N 0.327 108.888 108.800 -0.398 0.000 2.755 157 G HA2 0.365 4.326 3.960 0.001 0.000 0.297 157 G HA3 0.365 4.326 3.960 0.001 0.000 0.297 157 G C -1.929 172.621 174.900 -0.583 0.000 1.441 157 G CA -0.422 44.127 45.100 -0.919 0.000 0.964 157 G HN -0.209 nan 8.290 nan 0.000 0.540 158 K N 1.126 121.139 120.400 -0.644 0.000 2.376 158 K HA 0.718 5.039 4.320 0.001 0.000 0.257 158 K C 0.020 176.593 176.600 -0.046 0.000 0.939 158 K CA -0.528 55.695 56.287 -0.107 0.000 0.809 158 K CB 1.837 34.426 32.500 0.149 0.000 1.121 158 K HN 0.726 nan 8.250 nan 0.000 0.425 159 G N 0.666 109.435 108.800 -0.052 0.000 3.013 159 G HA2 0.206 4.167 3.960 0.001 0.000 0.278 159 G HA3 0.206 4.167 3.960 0.001 0.000 0.278 159 G C 0.447 175.219 174.900 -0.214 0.000 1.353 159 G CA -0.424 44.611 45.100 -0.108 0.000 1.043 159 G HN 0.528 nan 8.290 nan 0.000 0.523 160 T N 0.055 114.299 114.554 -0.518 0.000 2.915 160 T HA -0.037 4.314 4.350 0.001 0.000 0.269 160 T C 1.531 175.910 174.700 -0.535 0.000 1.071 160 T CA 1.418 63.142 62.100 -0.626 0.000 1.132 160 T CB -0.266 68.056 68.868 -0.909 0.000 0.878 160 T HN 0.365 nan 8.240 nan 0.000 0.479 161 F N 0.688 120.655 119.950 0.027 0.000 2.717 161 F HA 0.560 5.088 4.527 0.001 0.000 0.295 161 F C 1.587 177.397 175.800 0.017 0.000 1.117 161 F CA -0.287 57.728 58.000 0.024 0.000 1.361 161 F CB 0.348 39.366 39.000 0.030 0.000 1.112 161 F HN 0.348 nan 8.300 nan 0.000 0.594 162 G N 0.711 109.581 108.800 0.118 0.000 2.512 162 G HA2 0.355 4.316 3.960 0.001 0.000 0.181 162 G HA3 0.355 4.316 3.960 0.001 0.000 0.181 162 G C -1.727 173.198 174.900 0.042 0.000 1.173 162 G CA -0.771 44.375 45.100 0.076 0.000 0.988 162 G HN 0.108 nan 8.290 nan 0.000 0.485 163 K N -1.335 119.089 120.400 0.040 0.000 2.509 163 K HA 0.798 5.119 4.320 0.001 0.000 0.266 163 K C -1.728 174.889 176.600 0.028 0.000 0.987 163 K CA -0.929 55.367 56.287 0.015 0.000 0.868 163 K CB 2.597 35.107 32.500 0.016 0.000 1.421 163 K HN 0.555 nan 8.250 nan 0.000 0.444 164 V N 2.620 122.535 119.914 0.002 0.000 2.443 164 V HA 0.441 4.562 4.120 0.001 0.000 0.293 164 V C -0.580 175.527 176.094 0.021 0.000 1.021 164 V CA -0.692 61.626 62.300 0.030 0.000 0.848 164 V CB 1.140 32.984 31.823 0.035 0.000 0.998 164 V HN 0.648 nan 8.190 nan 0.000 0.424 165 I N 4.883 125.487 120.570 0.057 0.000 2.474 165 I HA 0.408 4.579 4.170 0.001 0.000 0.294 165 I C -0.473 175.658 176.117 0.023 0.000 1.005 165 I CA -1.036 60.299 61.300 0.059 0.000 1.113 165 I CB 2.059 40.154 38.000 0.159 0.000 1.289 165 I HN 0.410 nan 8.210 nan 0.000 0.436 166 L N 8.018 129.205 121.223 -0.061 0.000 2.418 166 L HA 0.310 4.651 4.340 0.001 0.000 0.274 166 L C -0.145 176.692 176.870 -0.056 0.000 1.135 166 L CA 0.313 55.055 54.840 -0.164 0.000 0.870 166 L CB 0.632 42.493 42.059 -0.331 0.000 1.154 166 L HN 0.460 nan 8.230 nan 0.000 0.462 167 V N 2.551 122.446 119.914 -0.032 0.000 2.960 167 V HA 0.661 4.782 4.120 0.001 0.000 0.315 167 V C -0.573 175.509 176.094 -0.021 0.000 1.087 167 V CA -1.083 61.189 62.300 -0.047 0.000 0.982 167 V CB 1.766 33.513 31.823 -0.128 0.000 1.039 167 V HN 0.825 nan 8.190 nan 0.000 0.437 168 K N 1.685 122.016 120.400 -0.114 0.000 2.358 168 K HA 0.379 4.700 4.320 0.001 0.000 0.260 168 K C -0.359 176.229 176.600 -0.021 0.000 0.956 168 K CA -0.411 55.706 56.287 -0.283 0.000 0.834 168 K CB 1.619 33.806 32.500 -0.521 0.000 1.102 168 K HN 0.993 nan 8.250 nan 0.000 0.431 169 E N 4.469 124.745 120.200 0.127 0.000 2.220 169 E HA -0.025 4.326 4.350 0.001 0.000 0.272 169 E C 0.283 176.795 176.600 -0.147 0.000 1.099 169 E CA 0.142 56.560 56.400 0.030 0.000 0.907 169 E CB 0.637 30.480 29.700 0.239 0.000 1.022 169 E HN 0.521 nan 8.360 nan 0.000 0.428 170 K N 2.958 123.214 120.400 -0.240 0.000 2.001 170 K HA -0.249 4.072 4.320 0.001 0.000 0.214 170 K C 1.844 178.356 176.600 -0.148 0.000 1.050 170 K CA 1.659 57.836 56.287 -0.183 0.000 0.934 170 K CB -0.179 32.209 32.500 -0.185 0.000 0.718 170 K HN 0.569 nan 8.250 nan 0.000 0.443 171 A N 0.754 123.469 122.820 -0.175 0.000 2.076 171 A HA -0.158 4.163 4.320 0.001 0.000 0.220 171 A C 2.022 179.565 177.584 -0.068 0.000 1.160 171 A CA 2.287 54.252 52.037 -0.121 0.000 0.653 171 A CB -0.527 18.386 19.000 -0.145 0.000 0.801 171 A HN 0.585 nan 8.150 nan 0.000 0.455 172 T N -6.962 107.562 114.554 -0.050 0.000 2.966 172 T HA 0.435 4.786 4.350 0.001 0.000 0.254 172 T C 1.471 176.165 174.700 -0.011 0.000 0.961 172 T CA 1.020 63.120 62.100 -0.001 0.000 0.915 172 T CB 0.254 69.161 68.868 0.065 0.000 1.186 172 T HN 1.684 nan 8.240 nan 0.000 0.505 173 G N 2.035 110.801 108.800 -0.057 0.000 2.179 173 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 173 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 173 G C 0.134 174.941 174.900 -0.156 0.000 0.977 173 G CA 0.011 45.041 45.100 -0.117 0.000 0.641 173 G HN 0.707 nan 8.290 nan 0.000 0.533 174 R N -0.540 119.923 120.500 -0.061 0.000 2.490 174 R HA 0.510 4.851 4.340 0.001 0.000 0.280 174 R C -0.300 175.839 176.300 -0.269 0.000 1.077 174 R CA -0.323 55.721 56.100 -0.094 0.000 1.065 174 R CB 0.368 30.656 30.300 -0.020 0.000 1.003 174 R HN 0.272 nan 8.270 nan 0.000 0.470 175 Y N 1.966 122.078 120.300 -0.314 0.000 2.310 175 Y HA 0.303 4.853 4.550 0.001 0.000 0.326 175 Y C -0.305 175.296 175.900 -0.498 0.000 1.151 175 Y CA 0.105 58.043 58.100 -0.269 0.000 1.195 175 Y CB 0.951 39.297 38.460 -0.190 0.000 1.210 175 Y HN 0.440 nan 8.280 nan 0.000 0.483 176 Y N -0.178 120.211 120.300 0.148 0.000 2.644 176 Y HA 0.703 5.253 4.550 0.001 0.000 0.338 176 Y C -0.610 175.333 175.900 0.073 0.000 1.119 176 Y CA -1.699 56.492 58.100 0.152 0.000 1.060 176 Y CB 1.582 40.127 38.460 0.140 0.000 1.294 176 Y HN 0.547 nan 8.280 nan 0.000 0.472 177 A N 2.287 125.318 122.820 0.352 0.000 2.276 177 A HA 0.697 5.018 4.320 0.001 0.000 0.316 177 A C -0.937 176.753 177.584 0.178 0.000 1.229 177 A CA -0.580 51.600 52.037 0.239 0.000 0.851 177 A CB 0.557 19.751 19.000 0.323 0.000 1.165 177 A HN 0.757 nan 8.150 nan 0.000 0.513 178 M N 3.155 122.819 119.600 0.106 0.000 2.167 178 M HA 0.359 4.839 4.480 0.001 0.000 0.333 178 M C -0.536 175.821 176.300 0.095 0.000 1.030 178 M CA -0.444 54.897 55.300 0.067 0.000 0.963 178 M CB 1.048 33.645 32.600 -0.006 0.000 1.589 178 M HN 0.699 nan 8.290 nan 0.000 0.431 179 K N 5.986 126.469 120.400 0.137 0.000 2.262 179 K HA 0.502 4.823 4.320 0.001 0.000 0.282 179 K C -1.459 175.211 176.600 0.117 0.000 1.066 179 K CA -0.260 56.123 56.287 0.160 0.000 0.901 179 K CB 0.563 33.207 32.500 0.240 0.000 1.089 179 K HN 0.696 nan 8.250 nan 0.000 0.476 180 I N 6.665 127.274 120.570 0.064 0.000 2.354 180 I HA 0.257 4.428 4.170 0.001 0.000 0.286 180 I C -0.731 175.398 176.117 0.020 0.000 1.007 180 I CA -0.702 60.599 61.300 0.001 0.000 1.167 180 I CB 1.063 39.056 38.000 -0.011 0.000 1.320 180 I HN 0.375 nan 8.210 nan 0.000 0.458 181 L N 7.125 128.344 121.223 -0.006 0.000 2.313 181 L HA 0.454 4.795 4.340 0.001 0.000 0.283 181 L C -0.023 176.833 176.870 -0.022 0.000 1.013 181 L CA -0.969 53.886 54.840 0.024 0.000 0.816 181 L CB 1.402 43.483 42.059 0.036 0.000 1.236 181 L HN 0.554 nan 8.230 nan 0.000 0.419 182 K N 3.252 123.660 120.400 0.014 0.000 2.349 182 K HA 0.200 4.520 4.320 0.001 0.000 0.288 182 K C 0.173 176.787 176.600 0.023 0.000 1.058 182 K CA -0.524 55.765 56.287 0.003 0.000 0.953 182 K CB 1.289 33.798 32.500 0.016 0.000 0.997 182 K HN 0.507 nan 8.250 nan 0.000 0.477 183 K N 2.190 122.597 120.400 0.012 0.000 2.113 183 K HA -0.245 4.076 4.320 0.001 0.000 0.208 183 K C 1.846 178.498 176.600 0.086 0.000 1.047 183 K CA 1.634 57.966 56.287 0.075 0.000 0.928 183 K CB 0.004 32.566 32.500 0.104 0.000 0.716 183 K HN 0.730 nan 8.250 nan 0.000 0.446 184 E N 0.876 121.110 120.200 0.057 0.000 2.086 184 E HA -0.231 4.120 4.350 0.001 0.000 0.200 184 E C 1.845 178.484 176.600 0.067 0.000 1.012 184 E CA 1.838 58.270 56.400 0.053 0.000 0.812 184 E CB 0.073 29.798 29.700 0.042 0.000 0.743 184 E HN 0.086 nan 8.360 nan 0.000 0.453 185 V N 1.389 121.350 119.914 0.079 0.000 2.548 185 V HA -0.219 3.902 4.120 0.001 0.000 0.249 185 V C 2.405 178.581 176.094 0.137 0.000 1.055 185 V CA 0.991 63.356 62.300 0.108 0.000 1.065 185 V CB -0.372 31.526 31.823 0.125 0.000 0.681 185 V HN 0.316 nan 8.190 nan 0.000 0.462 186 I N 1.037 121.679 120.570 0.121 0.000 2.252 186 I HA -0.128 4.042 4.170 0.001 0.000 0.245 186 I C 2.563 178.736 176.117 0.094 0.000 1.102 186 I CA 1.710 63.067 61.300 0.096 0.000 1.385 186 I CB -1.316 36.712 38.000 0.047 0.000 1.064 186 I HN 0.358 nan 8.210 nan 0.000 0.414 187 V N 0.046 120.024 119.914 0.107 0.000 2.379 187 V HA -0.011 4.110 4.120 0.001 0.000 0.245 187 V C 2.755 178.882 176.094 0.055 0.000 1.044 187 V CA 1.201 63.546 62.300 0.075 0.000 1.036 187 V CB -1.668 30.184 31.823 0.048 0.000 0.664 187 V HN 0.268 nan 8.190 nan 0.000 0.453 188 A N 0.660 123.517 122.820 0.062 0.000 1.841 188 A HA -0.167 4.154 4.320 0.001 0.000 0.216 188 A C 2.163 179.786 177.584 0.065 0.000 1.199 188 A CA 2.009 54.080 52.037 0.057 0.000 0.621 188 A CB -0.633 18.402 19.000 0.059 0.000 0.835 188 A HN 0.415 nan 8.150 nan 0.000 0.445 189 K N -0.373 120.084 120.400 0.096 0.000 2.555 189 K HA -0.030 4.291 4.320 0.001 0.000 0.193 189 K C -0.161 176.489 176.600 0.083 0.000 1.032 189 K CA 0.843 57.200 56.287 0.118 0.000 1.004 189 K CB -0.556 32.069 32.500 0.209 0.000 0.804 189 K HN 0.586 nan 8.250 nan 0.000 0.496 190 D N 1.293 121.720 120.400 0.045 0.000 2.760 190 D HA -0.137 4.504 4.640 0.001 0.000 0.244 190 D C -0.185 176.070 176.300 -0.075 0.000 1.123 190 D CA 0.472 54.468 54.000 -0.006 0.000 0.719 190 D CB -0.641 40.154 40.800 -0.008 0.000 1.045 190 D HN 0.120 nan 8.370 nan 0.000 0.426 191 E N -0.255 119.898 120.200 -0.078 0.000 2.624 191 E HA 0.127 4.477 4.350 0.001 0.000 0.210 191 E C 1.805 178.308 176.600 -0.162 0.000 0.997 191 E CA -0.045 56.245 56.400 -0.183 0.000 0.999 191 E CB 0.566 30.120 29.700 -0.244 0.000 1.040 191 E HN 0.333 nan 8.360 nan 0.000 0.469 192 V N 1.174 121.038 119.914 -0.084 0.000 2.295 192 V HA -0.282 3.839 4.120 0.001 0.000 0.246 192 V C 2.475 178.536 176.094 -0.054 0.000 1.049 192 V CA 2.243 64.537 62.300 -0.011 0.000 1.024 192 V CB -0.640 31.267 31.823 0.141 0.000 0.648 192 V HN 0.305 nan 8.190 nan 0.000 0.447 193 A N -0.959 121.794 122.820 -0.112 0.000 1.940 193 A HA -0.283 4.037 4.320 0.001 0.000 0.219 193 A C 1.957 179.509 177.584 -0.055 0.000 1.176 193 A CA 2.288 54.263 52.037 -0.104 0.000 0.631 193 A CB -0.843 18.058 19.000 -0.164 0.000 0.814 193 A HN 0.772 nan 8.150 nan 0.000 0.446 194 H N -1.099 117.925 119.070 -0.078 0.000 2.299 194 H HA -0.074 4.483 4.556 0.001 0.000 0.302 194 H C 2.447 177.723 175.328 -0.087 0.000 1.078 194 H CA 1.379 57.363 56.048 -0.108 0.000 1.323 194 H CB -0.207 29.447 29.762 -0.180 0.000 1.381 194 H HN 0.452 nan 8.280 nan 0.000 0.498 195 T N 1.499 116.071 114.554 0.030 0.000 2.699 195 T HA -0.185 4.166 4.350 0.001 0.000 0.268 195 T C 2.148 176.939 174.700 0.151 0.000 1.036 195 T CA 1.175 63.315 62.100 0.066 0.000 1.147 195 T CB -0.340 68.496 68.868 -0.053 0.000 0.862 195 T HN 0.191 nan 8.240 nan 0.000 0.446 196 L N 0.499 121.764 121.223 0.069 0.000 2.017 196 L HA -0.119 4.222 4.340 0.001 0.000 0.208 196 L C 2.981 179.899 176.870 0.079 0.000 1.073 196 L CA 1.326 56.229 54.840 0.106 0.000 0.745 196 L CB -1.106 40.999 42.059 0.077 0.000 0.894 196 L HN 0.288 nan 8.230 nan 0.000 0.432 197 T N -0.963 113.623 114.554 0.053 0.000 2.788 197 T HA -0.249 4.102 4.350 0.001 0.000 0.268 197 T C 1.718 176.419 174.700 0.001 0.000 1.044 197 T CA 1.629 63.745 62.100 0.027 0.000 1.139 197 T CB -0.105 68.787 68.868 0.041 0.000 0.867 197 T HN 0.377 nan 8.240 nan 0.000 0.454 198 E N 1.232 121.432 120.200 0.000 0.000 2.023 198 E HA -0.230 4.120 4.350 0.001 0.000 0.196 198 E C 2.225 178.750 176.600 -0.125 0.000 1.003 198 E CA 1.462 57.821 56.400 -0.068 0.000 0.809 198 E CB -0.211 29.381 29.700 -0.180 0.000 0.755 198 E HN 0.302 nan 8.360 nan 0.000 0.449 199 N N 0.391 119.097 118.700 0.010 0.000 2.061 199 N HA -0.220 4.521 4.740 0.001 0.000 0.193 199 N C 1.875 177.305 175.510 -0.133 0.000 1.030 199 N CA 1.653 54.733 53.050 0.051 0.000 0.856 199 N CB -0.126 38.450 38.487 0.148 0.000 1.023 199 N HN 0.103 nan 8.380 nan 0.000 0.424 200 R N -0.567 119.879 120.500 -0.090 0.000 2.075 200 R HA -0.000 4.340 4.340 0.001 0.000 0.232 200 R C 1.860 178.069 176.300 -0.151 0.000 1.126 200 R CA 1.041 57.073 56.100 -0.112 0.000 0.963 200 R CB -0.159 30.111 30.300 -0.051 0.000 0.858 200 R HN 0.106 nan 8.270 nan 0.000 0.435 201 V N 0.832 120.654 119.914 -0.154 0.000 2.591 201 V HA -0.159 3.961 4.120 0.001 0.000 0.249 201 V C 2.159 178.046 176.094 -0.344 0.000 1.053 201 V CA 1.185 63.364 62.300 -0.202 0.000 1.068 201 V CB -0.157 31.579 31.823 -0.145 0.000 0.689 201 V HN 0.317 nan 8.190 nan 0.000 0.462 202 L N -0.684 120.309 121.223 -0.383 0.000 2.027 202 L HA -0.205 4.135 4.340 0.001 0.000 0.206 202 L C 2.656 179.329 176.870 -0.328 0.000 1.074 202 L CA 1.625 56.221 54.840 -0.407 0.000 0.745 202 L CB -0.412 41.452 42.059 -0.325 0.000 0.898 202 L HN 0.334 nan 8.230 nan 0.000 0.433 203 Q N -0.703 118.850 119.800 -0.412 0.000 2.170 203 Q HA -0.197 4.144 4.340 0.001 0.000 0.203 203 Q C 1.559 177.394 176.000 -0.274 0.000 0.976 203 Q CA 1.204 56.646 55.803 -0.600 0.000 0.858 203 Q CB -0.059 28.198 28.738 -0.801 0.000 0.907 203 Q HN 0.468 nan 8.270 nan 0.000 0.433 204 N N 0.379 118.967 118.700 -0.187 0.000 2.236 204 N HA 0.006 4.746 4.740 0.001 0.000 0.196 204 N C -0.758 174.742 175.510 -0.016 0.000 1.114 204 N CA -0.067 52.935 53.050 -0.080 0.000 0.859 204 N CB 0.661 39.102 38.487 -0.077 0.000 0.982 204 N HN 0.069 nan 8.380 nan 0.000 0.493 205 S N 0.215 115.895 115.700 -0.033 0.000 2.451 205 S HA 0.570 5.041 4.470 0.001 0.000 0.301 205 S C -0.419 174.239 174.600 0.095 0.000 1.116 205 S CA -0.789 57.469 58.200 0.097 0.000 1.093 205 S CB 2.549 65.750 63.200 0.001 0.000 1.017 205 S HN 0.103 nan 8.310 nan 0.000 0.482 206 R N 1.393 122.000 120.500 0.179 0.000 2.468 206 R HA 0.590 4.931 4.340 0.001 0.000 0.302 206 R C -1.744 174.466 176.300 -0.151 0.000 1.041 206 R CA -0.243 55.875 56.100 0.031 0.000 0.899 206 R CB 0.609 30.945 30.300 0.061 0.000 1.167 206 R HN 0.981 nan 8.270 nan 0.000 0.483 207 H N 3.332 122.206 119.070 -0.326 0.000 3.123 207 H HA 0.246 4.802 4.556 0.001 0.000 0.346 207 H C -2.041 173.016 175.328 -0.453 0.000 1.138 207 H CA -1.280 54.464 56.048 -0.507 0.000 1.273 207 H CB 2.161 31.531 29.762 -0.652 0.000 1.926 207 H HN 0.360 nan 8.280 nan 0.000 0.524 208 P HA -0.126 nan 4.420 nan 0.000 0.219 208 P C 0.164 177.048 177.300 -0.692 0.000 1.146 208 P CA 1.276 63.776 63.100 -0.999 0.000 0.808 208 P CB 0.205 30.879 31.700 -1.710 0.000 0.779 209 F N -1.339 118.673 119.950 0.103 0.000 2.683 209 F HA 0.326 4.854 4.527 0.001 0.000 0.306 209 F C 0.891 176.780 175.800 0.150 0.000 1.102 209 F CA -0.633 57.451 58.000 0.139 0.000 1.244 209 F CB -0.237 38.851 39.000 0.146 0.000 1.029 209 F HN -0.262 nan 8.300 nan 0.000 0.545 210 L N 0.386 121.770 121.223 0.269 0.000 2.322 210 L HA 0.412 4.752 4.340 0.001 0.000 0.281 210 L C 0.430 177.419 176.870 0.199 0.000 1.014 210 L CA -0.729 54.273 54.840 0.271 0.000 0.815 210 L CB 1.534 43.729 42.059 0.227 0.000 1.247 210 L HN -0.121 nan 8.230 nan 0.000 0.421 211 T N 2.776 117.489 114.554 0.265 0.000 2.819 211 T HA 0.098 4.449 4.350 0.001 0.000 0.282 211 T C 0.419 175.194 174.700 0.125 0.000 1.013 211 T CA -0.067 62.157 62.100 0.207 0.000 1.159 211 T CB 0.362 69.393 68.868 0.271 0.000 1.007 211 T HN 0.652 nan 8.240 nan 0.000 0.514 212 A N 3.833 126.713 122.820 0.100 0.000 2.331 212 A HA 0.607 4.927 4.320 0.001 0.000 0.283 212 A C -0.148 177.490 177.584 0.091 0.000 1.142 212 A CA -0.701 51.377 52.037 0.067 0.000 0.812 212 A CB 0.395 19.431 19.000 0.060 0.000 1.074 212 A HN 0.748 nan 8.150 nan 0.000 0.497 213 L N 2.139 123.402 121.223 0.066 0.000 2.264 213 L HA 0.484 4.825 4.340 0.001 0.000 0.289 213 L C 0.868 177.803 176.870 0.108 0.000 1.044 213 L CA 0.105 55.004 54.840 0.099 0.000 0.807 213 L CB 1.000 43.099 42.059 0.065 0.000 1.192 213 L HN 0.905 nan 8.230 nan 0.000 0.425 214 K N 3.702 124.100 120.400 -0.003 0.000 2.161 214 K HA 0.178 4.499 4.320 0.001 0.000 0.205 214 K C -0.633 175.708 176.600 -0.431 0.000 1.035 214 K CA 0.577 56.688 56.287 -0.294 0.000 0.970 214 K CB 0.155 32.349 32.500 -0.510 0.000 0.866 214 K HN 0.536 nan 8.250 nan 0.000 0.461 215 Y N 0.072 120.416 120.300 0.074 0.000 2.409 215 Y HA 0.449 4.999 4.550 0.001 0.000 0.343 215 Y C -0.816 175.183 175.900 0.164 0.000 0.973 215 Y CA -1.054 57.139 58.100 0.155 0.000 1.064 215 Y CB 2.414 41.024 38.460 0.250 0.000 1.207 215 Y HN -0.145 nan 8.280 nan 0.000 0.452 216 S N 4.606 120.496 115.700 0.317 0.000 2.498 216 S HA 0.772 5.242 4.470 0.001 0.000 0.317 216 S C -1.202 173.486 174.600 0.147 0.000 1.090 216 S CA -0.669 57.523 58.200 -0.013 0.000 1.089 216 S CB 0.176 63.185 63.200 -0.317 0.000 0.997 216 S HN 0.528 nan 8.310 nan 0.000 0.470 217 F N 1.225 121.234 119.950 0.099 0.000 2.711 217 F HA 0.776 5.304 4.527 0.001 0.000 0.313 217 F C -1.018 174.919 175.800 0.229 0.000 1.141 217 F CA -1.214 56.899 58.000 0.187 0.000 0.941 217 F CB 1.117 40.191 39.000 0.124 0.000 1.349 217 F HN 0.478 nan 8.300 nan 0.000 0.464 218 Q N 0.443 120.488 119.800 0.409 0.000 2.495 218 Q HA 0.738 5.079 4.340 0.001 0.000 0.287 218 Q C -1.398 174.753 176.000 0.252 0.000 1.078 218 Q CA -0.852 55.050 55.803 0.165 0.000 0.793 218 Q CB 2.598 31.361 28.738 0.041 0.000 1.459 218 Q HN 0.950 nan 8.270 nan 0.000 0.422 219 T N -3.192 111.423 114.554 0.102 0.000 2.905 219 T HA 0.270 4.621 4.350 0.001 0.000 0.283 219 T C 1.234 175.935 174.700 0.003 0.000 1.031 219 T CA -0.040 62.096 62.100 0.060 0.000 1.002 219 T CB 0.519 69.331 68.868 -0.093 0.000 1.200 219 T HN 0.832 nan 8.240 nan 0.000 0.560 220 H N 0.897 120.023 119.070 0.092 0.000 2.431 220 H HA -0.099 4.458 4.556 0.001 0.000 0.297 220 H C 0.791 176.153 175.328 0.056 0.000 1.115 220 H CA 2.071 58.162 56.048 0.071 0.000 1.277 220 H CB -0.350 29.441 29.762 0.048 0.000 1.372 220 H HN 0.814 nan 8.280 nan 0.000 0.516 221 D N -0.773 119.433 120.400 -0.324 0.000 2.525 221 D HA 0.153 4.793 4.640 0.001 0.000 0.231 221 D C 0.335 176.554 176.300 -0.135 0.000 1.216 221 D CA -0.341 53.568 54.000 -0.151 0.000 0.813 221 D CB 0.503 41.251 40.800 -0.087 0.000 1.108 221 D HN 0.187 nan 8.370 nan 0.000 0.524 222 R N 0.159 120.558 120.500 -0.168 0.000 2.686 222 R HA 0.642 4.983 4.340 0.001 0.000 0.283 222 R C -0.956 175.229 176.300 -0.191 0.000 0.978 222 R CA -0.749 55.265 56.100 -0.142 0.000 0.897 222 R CB 2.538 32.761 30.300 -0.129 0.000 1.192 222 R HN -0.054 nan 8.270 nan 0.000 0.457 223 L N 1.537 122.599 121.223 -0.269 0.000 2.334 223 L HA 0.621 4.961 4.340 0.001 0.000 0.276 223 L C -0.797 175.823 176.870 -0.417 0.000 1.014 223 L CA -0.839 53.721 54.840 -0.467 0.000 0.815 223 L CB 2.017 43.653 42.059 -0.705 0.000 1.268 223 L HN 0.604 nan 8.230 nan 0.000 0.428 224 C N 2.313 121.276 119.300 -0.561 0.000 2.481 224 C HA 0.549 5.010 4.460 0.001 0.000 0.324 224 C C -0.612 173.981 174.990 -0.661 0.000 1.170 224 C CA -0.940 57.690 59.018 -0.648 0.000 1.361 224 C CB 0.846 27.889 27.740 -1.161 0.000 1.977 224 C HN 0.463 nan 8.230 nan 0.000 0.459 225 F N 2.243 122.109 119.950 -0.139 0.000 2.426 225 F HA 0.510 5.038 4.527 0.001 0.000 0.348 225 F C 0.198 175.959 175.800 -0.066 0.000 1.124 225 F CA -0.743 57.214 58.000 -0.072 0.000 1.008 225 F CB 1.219 40.216 39.000 -0.005 0.000 1.139 225 F HN 0.209 nan 8.300 nan 0.000 0.452 226 V N 5.643 125.625 119.914 0.114 0.000 2.348 226 V HA 0.410 4.531 4.120 0.001 0.000 0.270 226 V C 0.047 176.199 176.094 0.097 0.000 1.037 226 V CA -0.313 62.014 62.300 0.045 0.000 0.872 226 V CB 0.755 32.559 31.823 -0.031 0.000 1.002 226 V HN 0.750 nan 8.190 nan 0.000 0.464 227 M N 3.482 123.193 119.600 0.184 0.000 2.716 227 M HA 0.506 4.987 4.480 0.001 0.000 0.307 227 M C 0.060 176.584 176.300 0.374 0.000 1.223 227 M CA -0.720 54.718 55.300 0.230 0.000 0.871 227 M CB 2.158 34.877 32.600 0.198 0.000 1.739 227 M HN 0.728 nan 8.290 nan 0.000 0.475 228 E N 1.057 121.460 120.200 0.339 0.000 2.392 228 E HA 0.016 4.367 4.350 0.001 0.000 0.264 228 E C -1.525 175.266 176.600 0.318 0.000 1.024 228 E CA -0.278 56.325 56.400 0.340 0.000 0.903 228 E CB 0.631 30.463 29.700 0.220 0.000 0.963 228 E HN 0.562 nan 8.360 nan 0.000 0.432 229 Y N 2.413 122.807 120.300 0.158 0.000 2.316 229 Y HA 0.396 4.947 4.550 0.001 0.000 0.331 229 Y C -0.586 175.411 175.900 0.162 0.000 1.083 229 Y CA -0.959 57.234 58.100 0.156 0.000 1.206 229 Y CB 1.178 39.709 38.460 0.119 0.000 1.195 229 Y HN 0.625 nan 8.280 nan 0.000 0.497 230 A N 6.344 129.022 122.820 -0.235 0.000 2.838 230 A HA 0.174 4.495 4.320 0.001 0.000 0.337 230 A C 0.740 178.078 177.584 -0.410 0.000 1.383 230 A CA -0.391 51.512 52.037 -0.222 0.000 0.985 230 A CB -0.859 18.134 19.000 -0.013 0.000 1.157 230 A HN 0.894 nan 8.150 nan 0.000 0.497 231 N N 2.057 120.380 118.700 -0.628 0.000 2.453 231 N HA -0.103 4.638 4.740 0.001 0.000 0.183 231 N C 1.285 176.837 175.510 0.070 0.000 1.041 231 N CA 1.628 54.456 53.050 -0.370 0.000 0.900 231 N CB -0.463 37.947 38.487 -0.129 0.000 0.961 231 N HN 0.440 nan 8.380 nan 0.000 0.443 232 G N -0.678 108.109 108.800 -0.021 0.000 2.509 232 G HA2 0.271 4.232 3.960 0.001 0.000 0.218 232 G HA3 0.271 4.232 3.960 0.001 0.000 0.218 232 G C 0.820 175.660 174.900 -0.099 0.000 1.124 232 G CA 0.547 45.633 45.100 -0.023 0.000 0.776 232 G HN 0.792 nan 8.290 nan 0.000 0.547 233 G N -0.322 108.278 108.800 -0.333 0.000 2.741 233 G HA2 -0.187 3.774 3.960 0.001 0.000 0.222 233 G HA3 -0.187 3.774 3.960 0.001 0.000 0.222 233 G C -0.295 174.417 174.900 -0.312 0.000 1.364 233 G CA -0.251 44.392 45.100 -0.763 0.000 0.866 233 G HN 0.523 nan 8.290 nan 0.000 0.555 234 E N -0.421 119.617 120.200 -0.270 0.000 2.390 234 E HA 0.352 4.703 4.350 0.001 0.000 0.261 234 E C 1.541 178.215 176.600 0.124 0.000 1.076 234 E CA -0.465 55.926 56.400 -0.014 0.000 0.905 234 E CB 1.032 30.795 29.700 0.104 0.000 0.984 234 E HN 0.416 nan 8.360 nan 0.000 0.427 235 L N 1.567 122.870 121.223 0.134 0.000 2.083 235 L HA -0.187 4.154 4.340 0.001 0.000 0.209 235 L C 2.223 179.228 176.870 0.225 0.000 1.083 235 L CA 0.883 55.840 54.840 0.196 0.000 0.752 235 L CB -0.289 41.809 42.059 0.066 0.000 0.899 235 L HN 0.653 nan 8.230 nan 0.000 0.433 236 F N 0.378 120.362 119.950 0.057 0.000 2.115 236 F HA -0.351 4.177 4.527 0.001 0.000 0.300 236 F C 2.232 178.045 175.800 0.021 0.000 1.092 236 F CA 1.597 59.617 58.000 0.035 0.000 1.245 236 F CB -0.498 38.528 39.000 0.042 0.000 0.995 236 F HN -0.012 nan 8.300 nan 0.000 0.481 237 F N 0.798 120.644 119.950 -0.173 0.000 2.026 237 F HA -0.277 4.251 4.527 0.001 0.000 0.296 237 F C 2.907 178.488 175.800 -0.365 0.000 1.133 237 F CA 2.459 60.247 58.000 -0.354 0.000 1.188 237 F CB -0.937 37.828 39.000 -0.393 0.000 0.968 237 F HN 0.023 nan 8.300 nan 0.000 0.476 238 H N -0.290 118.848 119.070 0.112 0.000 2.352 238 H HA -0.170 4.387 4.556 0.001 0.000 0.299 238 H C 2.234 177.515 175.328 -0.078 0.000 1.097 238 H CA 1.792 57.844 56.048 0.007 0.000 1.311 238 H CB -0.884 28.875 29.762 -0.005 0.000 1.377 238 H HN 0.330 nan 8.280 nan 0.000 0.504 239 L N 1.006 122.224 121.223 -0.008 0.000 2.083 239 L HA -0.125 4.216 4.340 0.001 0.000 0.209 239 L C 2.380 179.043 176.870 -0.344 0.000 1.083 239 L CA 1.190 55.824 54.840 -0.344 0.000 0.752 239 L CB -0.452 41.343 42.059 -0.441 0.000 0.899 239 L HN 0.015 nan 8.230 nan 0.000 0.433 240 S N -0.711 114.735 115.700 -0.424 0.000 2.382 240 S HA -0.188 4.283 4.470 0.001 0.000 0.228 240 S C 2.026 176.404 174.600 -0.369 0.000 1.027 240 S CA 1.306 59.221 58.200 -0.474 0.000 0.991 240 S CB -0.240 62.529 63.200 -0.719 0.000 0.823 240 S HN 0.366 nan 8.310 nan 0.000 0.469 241 R N 1.464 121.744 120.500 -0.366 0.000 2.061 241 R HA 0.066 4.407 4.340 0.001 0.000 0.230 241 R C 2.080 178.283 176.300 -0.161 0.000 1.140 241 R CA 1.321 57.265 56.100 -0.260 0.000 0.940 241 R CB -0.318 29.840 30.300 -0.238 0.000 0.839 241 R HN 0.459 nan 8.270 nan 0.000 0.429 242 E N -0.016 120.113 120.200 -0.118 0.000 2.511 242 E HA -0.017 4.334 4.350 0.001 0.000 0.196 242 E C 0.482 177.020 176.600 -0.103 0.000 1.066 242 E CA 0.071 56.436 56.400 -0.059 0.000 0.871 242 E CB 0.241 29.977 29.700 0.059 0.000 0.863 242 E HN 0.058 nan 8.360 nan 0.000 0.520 243 R N -1.178 119.219 120.500 -0.172 0.000 1.384 243 R HA -0.182 4.159 4.340 0.001 0.000 0.053 243 R C -0.023 176.141 176.300 -0.226 0.000 0.951 243 R CA 1.694 57.685 56.100 -0.181 0.000 1.970 243 R CB -1.292 28.933 30.300 -0.125 0.000 0.294 243 R HN 0.217 nan 8.270 nan 0.000 0.723 244 V N 0.060 119.860 119.914 -0.189 0.000 3.049 244 V HA 0.679 4.799 4.120 0.001 0.000 0.309 244 V C -1.176 174.887 176.094 -0.052 0.000 1.148 244 V CA -0.878 61.303 62.300 -0.199 0.000 0.990 244 V CB 1.777 33.532 31.823 -0.114 0.000 1.039 244 V HN 0.132 nan 8.190 nan 0.000 0.430 245 F N 2.261 122.196 119.950 -0.024 0.000 2.432 245 F HA 0.610 5.137 4.527 0.001 0.000 0.329 245 F C 0.883 176.671 175.800 -0.020 0.000 1.076 245 F CA -0.886 57.108 58.000 -0.010 0.000 1.018 245 F CB 1.715 40.742 39.000 0.045 0.000 1.201 245 F HN 0.592 nan 8.300 nan 0.000 0.489 246 S N 0.841 116.643 115.700 0.171 0.000 2.579 246 S HA 0.069 4.540 4.470 0.001 0.000 0.275 246 S C 0.908 175.557 174.600 0.082 0.000 1.345 246 S CA -0.486 57.756 58.200 0.069 0.000 1.031 246 S CB 0.544 63.745 63.200 0.002 0.000 0.892 246 S HN 0.668 nan 8.310 nan 0.000 0.529 247 E N 1.512 121.751 120.200 0.064 0.000 2.130 247 E HA -0.230 4.121 4.350 0.001 0.000 0.196 247 E C 1.167 177.797 176.600 0.050 0.000 0.998 247 E CA 1.806 58.270 56.400 0.108 0.000 0.806 247 E CB -0.352 29.405 29.700 0.095 0.000 0.738 247 E HN 0.737 nan 8.360 nan 0.000 0.459 248 D N 0.371 120.749 120.400 -0.037 0.000 2.092 248 D HA -0.156 4.484 4.640 0.001 0.000 0.193 248 D C 1.955 178.195 176.300 -0.101 0.000 0.994 248 D CA 1.069 55.013 54.000 -0.093 0.000 0.828 248 D CB -0.206 40.527 40.800 -0.111 0.000 0.963 248 D HN 0.032 nan 8.370 nan 0.000 0.450 249 R N 0.095 120.509 120.500 -0.143 0.000 2.115 249 R HA -0.024 4.317 4.340 0.001 0.000 0.230 249 R C 1.978 178.139 176.300 -0.231 0.000 1.111 249 R CA 1.198 57.105 56.100 -0.323 0.000 0.976 249 R CB -0.069 29.983 30.300 -0.415 0.000 0.870 249 R HN 0.141 nan 8.270 nan 0.000 0.445 250 A N 0.893 123.751 122.820 0.063 0.000 1.873 250 A HA -0.175 4.145 4.320 0.001 0.000 0.215 250 A C 2.135 179.890 177.584 0.285 0.000 1.186 250 A CA 1.396 53.585 52.037 0.254 0.000 0.616 250 A CB -0.523 18.651 19.000 0.290 0.000 0.823 250 A HN 0.382 nan 8.150 nan 0.000 0.442 251 R N -1.521 119.134 120.500 0.258 0.000 2.105 251 R HA -0.165 4.176 4.340 0.001 0.000 0.239 251 R C 1.904 178.369 176.300 0.275 0.000 1.135 251 R CA 1.858 58.123 56.100 0.275 0.000 0.967 251 R CB -0.474 29.731 30.300 -0.159 0.000 0.861 251 R HN 0.518 nan 8.270 nan 0.000 0.442 252 F N 0.195 120.111 119.950 -0.056 0.000 2.075 252 F HA -0.218 4.310 4.527 0.001 0.000 0.297 252 F C 1.403 177.171 175.800 -0.053 0.000 1.113 252 F CA 1.466 59.378 58.000 -0.146 0.000 1.218 252 F CB -0.409 38.373 39.000 -0.363 0.000 0.984 252 F HN -0.022 nan 8.300 nan 0.000 0.472 253 Y N 0.877 121.220 120.300 0.071 0.000 2.145 253 Y HA -0.000 4.551 4.550 0.001 0.000 0.286 253 Y C 2.796 178.681 175.900 -0.024 0.000 1.145 253 Y CA 0.764 58.830 58.100 -0.058 0.000 1.148 253 Y CB -1.587 36.937 38.460 0.105 0.000 0.981 253 Y HN 0.154 nan 8.280 nan 0.000 0.507 254 G N -0.128 108.867 108.800 0.325 0.000 2.491 254 G HA2 -0.302 3.659 3.960 0.001 0.000 0.218 254 G HA3 -0.302 3.659 3.960 0.001 0.000 0.218 254 G C 1.992 177.079 174.900 0.312 0.000 1.180 254 G CA 1.609 46.950 45.100 0.402 0.000 0.774 254 G HN 0.495 nan 8.290 nan 0.000 0.562 255 A N 0.707 123.683 122.820 0.260 0.000 1.908 255 A HA -0.067 4.254 4.320 0.001 0.000 0.218 255 A C 2.206 179.837 177.584 0.079 0.000 1.181 255 A CA 2.043 54.122 52.037 0.070 0.000 0.627 255 A CB -0.426 18.434 19.000 -0.232 0.000 0.818 255 A HN 0.499 nan 8.150 nan 0.000 0.445 256 E N -0.355 119.710 120.200 -0.224 0.000 2.028 256 E HA -0.155 4.196 4.350 0.001 0.000 0.191 256 E C 1.965 178.478 176.600 -0.145 0.000 0.988 256 E CA 1.283 57.385 56.400 -0.498 0.000 0.799 256 E CB -0.361 28.614 29.700 -1.208 0.000 0.755 256 E HN 0.700 nan 8.360 nan 0.000 0.447 257 I N 1.004 121.534 120.570 -0.067 0.000 2.194 257 I HA -0.287 3.883 4.170 0.001 0.000 0.246 257 I C 2.459 178.641 176.117 0.109 0.000 1.093 257 I CA 0.936 62.252 61.300 0.027 0.000 1.355 257 I CB -0.337 37.695 38.000 0.052 0.000 1.046 257 I HN -0.020 nan 8.210 nan 0.000 0.413 258 V N -0.122 119.887 119.914 0.158 0.000 2.407 258 V HA -0.293 3.828 4.120 0.001 0.000 0.248 258 V C 2.619 178.796 176.094 0.139 0.000 1.055 258 V CA 2.165 64.561 62.300 0.161 0.000 1.049 258 V CB -0.418 31.390 31.823 -0.024 0.000 0.662 258 V HN 0.492 nan 8.190 nan 0.000 0.455 259 S N -0.227 115.620 115.700 0.245 0.000 2.356 259 S HA -0.197 4.274 4.470 0.001 0.000 0.223 259 S C 2.127 176.905 174.600 0.297 0.000 1.032 259 S CA 1.781 60.203 58.200 0.371 0.000 1.005 259 S CB -0.282 63.306 63.200 0.647 0.000 0.867 259 S HN 0.618 nan 8.310 nan 0.000 0.449 260 A N 1.465 124.389 122.820 0.173 0.000 1.855 260 A HA 0.099 4.420 4.320 0.001 0.000 0.215 260 A C 2.264 179.815 177.584 -0.054 0.000 1.191 260 A CA 1.412 53.312 52.037 -0.228 0.000 0.613 260 A CB -0.967 17.988 19.000 -0.076 0.000 0.829 260 A HN 0.559 nan 8.150 nan 0.000 0.442 261 L N -0.345 120.861 121.223 -0.028 0.000 2.042 261 L HA -0.244 4.097 4.340 0.001 0.000 0.210 261 L C 2.468 179.245 176.870 -0.156 0.000 1.076 261 L CA 1.895 56.637 54.840 -0.164 0.000 0.749 261 L CB -0.608 41.265 42.059 -0.309 0.000 0.893 261 L HN 0.541 nan 8.230 nan 0.000 0.432 262 D N -0.788 119.662 120.400 0.083 0.000 2.097 262 D HA -0.291 4.350 4.640 0.001 0.000 0.195 262 D C 2.053 178.435 176.300 0.137 0.000 0.989 262 D CA 1.342 55.416 54.000 0.124 0.000 0.827 262 D CB -0.161 40.686 40.800 0.079 0.000 0.966 262 D HN 0.309 nan 8.370 nan 0.000 0.456 263 Y N 1.113 121.426 120.300 0.021 0.000 2.030 263 Y HA -0.236 4.315 4.550 0.001 0.000 0.274 263 Y C 2.162 178.090 175.900 0.048 0.000 1.153 263 Y CA 1.975 60.096 58.100 0.037 0.000 1.115 263 Y CB -0.749 37.680 38.460 -0.052 0.000 0.969 263 Y HN 0.036 nan 8.280 nan 0.000 0.488 264 L N -0.524 120.681 121.223 -0.030 0.000 2.089 264 L HA -0.338 4.002 4.340 0.001 0.000 0.213 264 L C 2.523 179.433 176.870 0.066 0.000 1.079 264 L CA 1.911 56.724 54.840 -0.044 0.000 0.758 264 L CB -0.859 41.280 42.059 0.133 0.000 0.891 264 L HN 0.486 nan 8.230 nan 0.000 0.433 265 H N -1.387 117.657 119.070 -0.042 0.000 2.284 265 H HA -0.088 4.469 4.556 0.001 0.000 0.304 265 H C 2.531 177.843 175.328 -0.026 0.000 1.069 265 H CA 1.224 57.266 56.048 -0.010 0.000 1.327 265 H CB 0.182 29.989 29.762 0.076 0.000 1.387 265 H HN 0.250 nan 8.280 nan 0.000 0.498 266 S N 0.313 116.085 115.700 0.120 0.000 2.345 266 S HA -0.053 4.418 4.470 0.001 0.000 0.219 266 S C 0.644 175.224 174.600 -0.032 0.000 1.031 266 S CA 0.824 59.052 58.200 0.046 0.000 0.984 266 S CB -0.016 63.217 63.200 0.055 0.000 0.874 266 S HN 0.374 nan 8.310 nan 0.000 0.451 267 E N 0.680 120.811 120.200 -0.115 0.000 2.242 267 E HA 0.340 4.690 4.350 0.001 0.000 0.275 267 E C 0.070 176.488 176.600 -0.304 0.000 1.002 267 E CA -0.560 55.719 56.400 -0.202 0.000 0.841 267 E CB 0.728 30.265 29.700 -0.272 0.000 1.109 267 E HN -0.064 nan 8.360 nan 0.000 0.394 268 K N 0.783 121.050 120.400 -0.222 0.000 3.578 268 K HA -0.204 4.117 4.320 0.001 0.000 0.270 268 K C -0.312 176.220 176.600 -0.113 0.000 1.003 268 K CA 0.967 57.139 56.287 -0.193 0.000 1.128 268 K CB -1.577 30.741 32.500 -0.304 0.000 1.341 268 K HN 0.823 nan 8.250 nan 0.000 0.499 269 N N 0.037 118.682 118.700 -0.090 0.000 2.699 269 N HA -0.189 4.551 4.740 0.001 0.000 0.256 269 N C -0.606 174.866 175.510 -0.062 0.000 0.993 269 N CA 1.355 54.366 53.050 -0.065 0.000 0.759 269 N CB -1.191 37.261 38.487 -0.058 0.000 0.906 269 N HN 0.222 nan 8.380 nan 0.000 0.541 270 V N 0.427 120.318 119.914 -0.038 0.000 2.555 270 V HA 0.470 4.590 4.120 0.001 0.000 0.302 270 V C 0.466 176.568 176.094 0.012 0.000 1.038 270 V CA -0.843 61.454 62.300 -0.004 0.000 0.887 270 V CB 2.526 34.373 31.823 0.040 0.000 0.991 270 V HN -0.000 nan 8.190 nan 0.000 0.434 271 V N 4.651 124.554 119.914 -0.019 0.000 2.370 271 V HA 0.214 4.334 4.120 0.001 0.000 0.283 271 V C 0.451 176.586 176.094 0.068 0.000 1.023 271 V CA -0.298 61.995 62.300 -0.013 0.000 0.857 271 V CB 1.067 32.846 31.823 -0.072 0.000 0.985 271 V HN 0.896 nan 8.190 nan 0.000 0.443 272 Y N 4.924 125.235 120.300 0.018 0.000 2.200 272 Y HA -0.110 4.440 4.550 0.001 0.000 0.290 272 Y C 2.060 177.924 175.900 -0.060 0.000 1.137 272 Y CA 1.926 60.021 58.100 -0.009 0.000 1.163 272 Y CB 0.073 38.512 38.460 -0.036 0.000 0.988 272 Y HN 0.707 nan 8.280 nan 0.000 0.518 273 R N -1.472 118.976 120.500 -0.087 0.000 3.769 273 R HA -0.257 4.083 4.340 0.001 0.000 0.443 273 R C -0.102 176.074 176.300 -0.207 0.000 0.647 273 R CA 1.494 57.495 56.100 -0.164 0.000 1.563 273 R CB -1.950 28.240 30.300 -0.184 0.000 2.174 273 R HN 0.389 nan 8.270 nan 0.000 0.403 274 D N 0.616 120.804 120.400 -0.352 0.000 2.891 274 D HA 0.215 4.856 4.640 0.001 0.000 0.332 274 D C -0.934 175.405 176.300 0.065 0.000 1.369 274 D CA -0.369 53.473 54.000 -0.262 0.000 0.827 274 D CB 0.297 40.818 40.800 -0.465 0.000 1.141 274 D HN 0.015 nan 8.370 nan 0.000 0.464 275 L N 2.097 123.438 121.223 0.197 0.000 2.410 275 L HA 0.325 4.666 4.340 0.001 0.000 0.273 275 L C 0.073 176.793 176.870 -0.249 0.000 1.144 275 L CA 0.695 55.587 54.840 0.087 0.000 0.863 275 L CB 0.063 42.161 42.059 0.065 0.000 1.140 275 L HN 0.197 nan 8.230 nan 0.000 0.463 276 K N 2.523 122.704 120.400 -0.365 0.000 2.658 276 K HA 0.278 4.598 4.320 0.001 0.000 0.293 276 K C -0.115 176.314 176.600 -0.284 0.000 1.026 276 K CA -0.935 54.891 56.287 -0.768 0.000 0.871 276 K CB 0.532 32.248 32.500 -1.307 0.000 1.524 276 K HN 0.341 nan 8.250 nan 0.000 0.400 277 L N 0.719 121.873 121.223 -0.115 0.000 2.191 277 L HA -0.128 4.213 4.340 0.001 0.000 0.212 277 L C 1.646 178.533 176.870 0.029 0.000 1.103 277 L CA 1.514 56.392 54.840 0.063 0.000 0.769 277 L CB -0.305 41.905 42.059 0.251 0.000 0.908 277 L HN 0.718 nan 8.230 nan 0.000 0.438 278 E N -0.340 119.801 120.200 -0.099 0.000 2.204 278 E HA -0.130 4.221 4.350 0.001 0.000 0.194 278 E C 1.182 177.735 176.600 -0.078 0.000 0.989 278 E CA 0.673 57.007 56.400 -0.110 0.000 0.824 278 E CB -0.047 29.517 29.700 -0.228 0.000 0.756 278 E HN 0.324 nan 8.360 nan 0.000 0.477 279 N N -0.271 118.362 118.700 -0.110 0.000 2.235 279 N HA 0.148 4.889 4.740 0.001 0.000 0.209 279 N C -0.861 174.579 175.510 -0.116 0.000 1.122 279 N CA 0.147 53.136 53.050 -0.103 0.000 0.845 279 N CB 0.511 38.949 38.487 -0.083 0.000 1.004 279 N HN 0.067 nan 8.380 nan 0.000 0.499 280 L N 0.900 122.074 121.223 -0.083 0.000 2.318 280 L HA 0.474 4.815 4.340 0.001 0.000 0.277 280 L C -0.229 176.607 176.870 -0.055 0.000 1.008 280 L CA -0.156 54.633 54.840 -0.084 0.000 0.846 280 L CB 1.196 43.205 42.059 -0.083 0.000 1.220 280 L HN -0.138 nan 8.230 nan 0.000 0.423 281 M N 3.607 123.179 119.600 -0.046 0.000 2.705 281 M HA 0.593 5.074 4.480 0.001 0.000 0.311 281 M C -0.766 175.517 176.300 -0.029 0.000 1.214 281 M CA -0.752 54.529 55.300 -0.033 0.000 0.920 281 M CB 2.589 35.186 32.600 -0.005 0.000 1.687 281 M HN 0.375 nan 8.290 nan 0.000 0.481 282 L N 1.072 122.278 121.223 -0.029 0.000 2.346 282 L HA 0.396 4.737 4.340 0.001 0.000 0.274 282 L C -0.401 176.470 176.870 0.002 0.000 1.007 282 L CA -1.008 53.830 54.840 -0.004 0.000 0.818 282 L CB 1.730 43.771 42.059 -0.030 0.000 1.284 282 L HN 0.682 nan 8.230 nan 0.000 0.424 283 D N 1.234 121.667 120.400 0.054 0.000 2.451 283 D HA 0.089 4.730 4.640 0.001 0.000 0.259 283 D C 0.853 177.158 176.300 0.009 0.000 1.201 283 D CA -0.670 53.351 54.000 0.036 0.000 1.028 283 D CB 0.685 41.546 40.800 0.102 0.000 1.095 283 D HN 0.565 nan 8.370 nan 0.000 0.539 284 K N -0.467 119.937 120.400 0.006 0.000 2.152 284 K HA -0.192 4.129 4.320 0.001 0.000 0.206 284 K C 0.644 177.222 176.600 -0.036 0.000 1.048 284 K CA 1.428 57.711 56.287 -0.006 0.000 0.933 284 K CB -0.297 32.212 32.500 0.014 0.000 0.721 284 K HN 0.303 nan 8.250 nan 0.000 0.447 285 D N 0.382 120.791 120.400 0.015 0.000 2.317 285 D HA -0.011 4.630 4.640 0.001 0.000 0.211 285 D C 1.017 177.233 176.300 -0.139 0.000 0.966 285 D CA 1.312 55.309 54.000 -0.004 0.000 0.876 285 D CB 0.384 41.303 40.800 0.198 0.000 0.927 285 D HN 0.603 nan 8.370 nan 0.000 0.519 286 G N 1.160 109.906 108.800 -0.090 0.000 2.130 286 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 286 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 286 G C 0.072 174.987 174.900 0.026 0.000 0.999 286 G CA -0.389 44.648 45.100 -0.104 0.000 0.686 286 G HN 0.355 nan 8.290 nan 0.000 0.515 287 H N -0.117 119.089 119.070 0.226 0.000 2.511 287 H HA 0.349 4.906 4.556 0.001 0.000 0.346 287 H C 1.075 176.519 175.328 0.193 0.000 1.128 287 H CA -0.356 55.874 56.048 0.304 0.000 1.342 287 H CB 1.062 31.046 29.762 0.371 0.000 1.470 287 H HN 0.056 nan 8.280 nan 0.000 0.546 288 I N 2.730 123.413 120.570 0.188 0.000 2.710 288 I HA -0.081 4.090 4.170 0.001 0.000 0.286 288 I C 0.470 176.710 176.117 0.205 0.000 1.181 288 I CA 0.392 61.726 61.300 0.057 0.000 1.430 288 I CB 0.125 38.043 38.000 -0.136 0.000 1.367 288 I HN 0.260 nan 8.210 nan 0.000 0.577 289 K N 7.542 128.018 120.400 0.126 0.000 2.579 289 K HA 0.507 4.827 4.320 0.001 0.000 0.250 289 K C -0.549 176.091 176.600 0.066 0.000 0.952 289 K CA -0.604 55.774 56.287 0.151 0.000 0.857 289 K CB 2.013 34.593 32.500 0.134 0.000 1.123 289 K HN 0.423 nan 8.250 nan 0.000 0.433 290 I N 1.394 121.997 120.570 0.056 0.000 2.575 290 I HA 0.135 4.306 4.170 0.001 0.000 0.285 290 I C 0.862 176.920 176.117 -0.097 0.000 1.085 290 I CA 0.294 61.527 61.300 -0.112 0.000 1.403 290 I CB 1.190 39.034 38.000 -0.260 0.000 1.409 290 I HN 0.393 nan 8.210 nan 0.000 0.557 291 T N 3.713 118.119 114.554 -0.247 0.000 2.901 291 T HA 0.266 4.617 4.350 0.001 0.000 0.293 291 T C -1.565 172.908 174.700 -0.379 0.000 1.084 291 T CA -0.349 61.645 62.100 -0.177 0.000 1.008 291 T CB 0.787 69.640 68.868 -0.025 0.000 1.170 291 T HN 0.725 nan 8.240 nan 0.000 0.509 292 D N 1.486 121.733 120.400 -0.256 0.000 4.847 292 D HA -0.142 4.499 4.640 0.001 0.000 0.237 292 D C -0.668 175.398 176.300 -0.389 0.000 1.164 292 D CA 0.610 54.475 54.000 -0.225 0.000 1.196 292 D CB -0.774 39.931 40.800 -0.158 0.000 0.717 292 D HN 0.505 nan 8.370 nan 0.000 0.348 293 F N 0.026 119.922 119.950 -0.090 0.000 2.683 293 F HA 0.271 4.799 4.527 0.001 0.000 0.306 293 F C 2.261 177.932 175.800 -0.215 0.000 1.102 293 F CA 0.064 58.002 58.000 -0.103 0.000 1.244 293 F CB 0.787 39.764 39.000 -0.038 0.000 1.029 293 F HN 0.436 nan 8.300 nan 0.000 0.545 294 G N 0.468 109.186 108.800 -0.136 0.000 2.462 294 G HA2 -0.182 3.778 3.960 0.001 0.000 0.220 294 G HA3 -0.182 3.778 3.960 0.001 0.000 0.220 294 G C 1.421 176.124 174.900 -0.329 0.000 1.121 294 G CA 0.694 45.677 45.100 -0.195 0.000 0.758 294 G HN 0.377 nan 8.290 nan 0.000 0.559 295 L N 0.603 121.577 121.223 -0.414 0.000 2.628 295 L HA 0.235 4.576 4.340 0.001 0.000 0.229 295 L C 0.775 177.472 176.870 -0.289 0.000 1.137 295 L CA -0.919 53.662 54.840 -0.432 0.000 0.909 295 L CB -0.003 41.773 42.059 -0.472 0.000 1.137 295 L HN 0.097 nan 8.230 nan 0.000 0.470 296 C N 0.640 119.812 119.300 -0.213 0.000 2.727 296 C HA 0.186 4.647 4.460 0.001 0.000 0.401 296 C C 0.770 175.733 174.990 -0.046 0.000 1.294 296 C CA -0.140 58.817 59.018 -0.103 0.000 2.134 296 C CB 0.397 28.149 27.740 0.020 0.000 2.724 296 C HN 0.200 nan 8.230 nan 0.000 0.677 297 K N 1.187 121.572 120.400 -0.025 0.000 2.378 297 K HA 0.449 4.770 4.320 0.001 0.000 0.252 297 K C -0.677 175.909 176.600 -0.024 0.000 0.931 297 K CA -0.112 56.164 56.287 -0.018 0.000 0.794 297 K CB 0.962 33.451 32.500 -0.017 0.000 1.181 297 K HN 0.753 nan 8.250 nan 0.000 0.425 298 E N 0.857 121.042 120.200 -0.025 0.000 2.239 298 E HA 0.447 4.797 4.350 0.001 0.000 0.261 298 E C 0.076 176.652 176.600 -0.041 0.000 1.016 298 E CA -0.469 55.912 56.400 -0.031 0.000 0.882 298 E CB 1.183 30.867 29.700 -0.026 0.000 1.190 298 E HN 0.784 nan 8.360 nan 0.000 0.415 299 G N 1.289 110.063 108.800 -0.043 0.000 2.187 299 G HA2 -0.241 3.720 3.960 0.001 0.000 0.261 299 G HA3 -0.241 3.720 3.960 0.001 0.000 0.261 299 G C 0.144 175.012 174.900 -0.053 0.000 1.000 299 G CA -0.112 44.962 45.100 -0.044 0.000 0.718 299 G HN 0.314 nan 8.290 nan 0.000 0.519 300 I N 1.231 121.761 120.570 -0.066 0.000 2.329 300 I HA 0.233 4.404 4.170 0.001 0.000 0.295 300 I C 0.744 176.813 176.117 -0.080 0.000 1.109 300 I CA 0.132 61.383 61.300 -0.082 0.000 1.297 300 I CB 0.289 38.225 38.000 -0.105 0.000 1.433 300 I HN 0.079 nan 8.210 nan 0.000 0.509 301 K N 5.637 126.001 120.400 -0.060 0.000 2.138 301 K HA 0.275 4.595 4.320 0.001 0.000 0.263 301 K C 0.093 176.672 176.600 -0.035 0.000 0.965 301 K CA -0.678 55.583 56.287 -0.044 0.000 0.868 301 K CB 1.751 34.232 32.500 -0.032 0.000 1.083 301 K HN 0.449 nan 8.250 nan 0.000 0.443 302 D N 1.256 121.645 120.400 -0.019 0.000 3.910 302 D HA -0.263 4.378 4.640 0.001 0.000 0.153 302 D C 0.978 177.274 176.300 -0.007 0.000 0.802 302 D CA 2.051 56.051 54.000 -0.001 0.000 1.009 302 D CB -0.968 39.834 40.800 0.002 0.000 0.453 302 D HN 0.848 nan 8.370 nan 0.000 0.422 303 G N 0.333 109.130 108.800 -0.005 0.000 3.383 303 G HA2 0.455 4.416 3.960 0.001 0.000 0.251 303 G HA3 0.455 4.416 3.960 0.001 0.000 0.251 303 G C 0.383 175.267 174.900 -0.027 0.000 1.203 303 G CA 0.712 45.809 45.100 -0.005 0.000 0.852 303 G HN 0.712 nan 8.290 nan 0.000 0.531 304 A N 1.164 123.958 122.820 -0.043 0.000 2.567 304 A HA 0.476 4.796 4.320 0.001 0.000 0.240 304 A C 1.061 178.591 177.584 -0.090 0.000 1.053 304 A CA 0.757 52.756 52.037 -0.063 0.000 0.755 304 A CB -0.062 18.898 19.000 -0.067 0.000 0.978 304 A HN 0.606 nan 8.150 nan 0.000 0.507 305 T N 0.683 115.169 114.554 -0.113 0.000 2.952 305 T HA 0.781 5.132 4.350 0.001 0.000 0.286 305 T C -0.082 174.454 174.700 -0.273 0.000 1.024 305 T CA -0.714 61.280 62.100 -0.176 0.000 1.029 305 T CB 1.116 69.900 68.868 -0.141 0.000 1.094 305 T HN 0.566 nan 8.240 nan 0.000 0.515 306 M N 0.740 120.032 119.600 -0.514 0.000 2.658 306 M HA 0.569 5.049 4.480 0.001 0.000 0.295 306 M C -0.338 175.528 176.300 -0.723 0.000 1.248 306 M CA -0.884 54.017 55.300 -0.666 0.000 0.843 306 M CB 2.758 34.816 32.600 -0.903 0.000 1.749 306 M HN 0.626 nan 8.290 nan 0.000 0.464 310 C N 2.781 121.872 119.300 -0.348 0.000 3.306 310 C HA 1.060 5.520 4.460 0.001 0.000 0.335 310 C C 0.131 174.889 174.990 -0.386 0.000 1.382 310 C CA 0.039 58.847 59.018 -0.349 0.000 1.254 310 C CB 1.248 28.895 27.740 -0.156 0.000 1.555 310 C HN 1.995 nan 8.230 nan 0.000 0.463 311 G N 0.766 109.374 108.800 -0.319 0.000 2.217 311 G HA2 0.435 4.396 3.960 0.001 0.000 0.173 311 G HA3 0.435 4.396 3.960 0.001 0.000 0.173 311 G C -0.791 173.992 174.900 -0.195 0.000 1.324 311 G CA 0.171 45.117 45.100 -0.258 0.000 1.225 311 G HN 1.539 nan 8.290 nan 0.000 0.494 312 T N 2.676 117.167 114.554 -0.106 0.000 2.879 312 T HA 0.597 4.948 4.350 0.001 0.000 0.290 312 T C -1.712 173.033 174.700 0.074 0.000 0.993 312 T CA -0.591 61.501 62.100 -0.013 0.000 0.975 312 T CB 2.684 71.577 68.868 0.042 0.000 0.981 312 T HN 0.236 nan 8.240 nan 0.000 0.439 313 P HA -0.174 nan 4.420 nan 0.000 0.217 313 P C 1.171 178.634 177.300 0.273 0.000 1.162 313 P CA 1.315 64.501 63.100 0.143 0.000 0.901 313 P CB 0.253 31.840 31.700 -0.188 0.000 0.793 314 E N -2.497 117.853 120.200 0.250 0.000 2.265 314 E HA -0.166 4.185 4.350 0.001 0.000 0.196 314 E C 1.354 178.027 176.600 0.121 0.000 0.996 314 E CA 1.093 57.615 56.400 0.203 0.000 0.832 314 E CB -0.654 29.145 29.700 0.165 0.000 0.756 314 E HN 0.485 nan 8.360 nan 0.000 0.491 315 Y N -0.525 119.903 120.300 0.214 0.000 2.444 315 Y HA 0.243 4.794 4.550 0.001 0.000 0.249 315 Y C 0.382 176.493 175.900 0.351 0.000 1.134 315 Y CA -0.405 57.854 58.100 0.265 0.000 1.261 315 Y CB 0.386 38.935 38.460 0.147 0.000 1.143 315 Y HN -0.119 nan 8.280 nan 0.000 0.523 316 L N 1.126 122.517 121.223 0.280 0.000 2.525 316 L HA 0.104 4.445 4.340 0.001 0.000 0.278 316 L C 0.664 177.426 176.870 -0.179 0.000 1.218 316 L CA -0.318 54.525 54.840 0.005 0.000 0.878 316 L CB 0.259 42.231 42.059 -0.144 0.000 1.127 316 L HN 0.108 nan 8.230 nan 0.000 0.492 317 A N 5.272 127.754 122.820 -0.565 0.000 2.316 317 A HA 0.442 4.763 4.320 0.001 0.000 0.284 317 A C -1.574 175.508 177.584 -0.838 0.000 1.115 317 A CA -1.457 49.799 52.037 -1.303 0.000 0.812 317 A CB 0.502 18.923 19.000 -0.964 0.000 1.064 317 A HN 0.573 nan 8.150 nan 0.000 0.489 318 P HA -0.289 nan 4.420 nan 0.000 0.219 318 P C 1.373 178.467 177.300 -0.342 0.000 1.161 318 P CA 2.113 64.900 63.100 -0.523 0.000 0.909 318 P CB 0.083 31.503 31.700 -0.467 0.000 0.793 319 E N -0.477 119.540 120.200 -0.306 0.000 2.204 319 E HA -0.102 4.249 4.350 0.001 0.000 0.194 319 E C 1.777 178.307 176.600 -0.117 0.000 0.989 319 E CA 1.261 57.569 56.400 -0.154 0.000 0.824 319 E CB -1.168 28.490 29.700 -0.070 0.000 0.756 319 E HN 0.116 nan 8.360 nan 0.000 0.477 320 V N 1.486 121.252 119.914 -0.247 0.000 2.548 320 V HA -0.162 3.959 4.120 0.001 0.000 0.249 320 V C 2.498 178.554 176.094 -0.063 0.000 1.055 320 V CA 1.074 63.248 62.300 -0.210 0.000 1.065 320 V CB -0.419 31.129 31.823 -0.459 0.000 0.681 320 V HN 0.199 nan 8.190 nan 0.000 0.462 321 L N -0.733 120.388 121.223 -0.171 0.000 2.131 321 L HA 0.023 4.364 4.340 0.001 0.000 0.206 321 L C 1.194 177.941 176.870 -0.204 0.000 1.087 321 L CA 0.589 55.297 54.840 -0.219 0.000 0.767 321 L CB -0.279 41.601 42.059 -0.299 0.000 0.917 321 L HN 0.345 nan 8.230 nan 0.000 0.441 322 E N 0.904 121.011 120.200 -0.155 0.000 2.415 322 E HA -0.067 4.284 4.350 0.001 0.000 0.262 322 E C -0.527 176.016 176.600 -0.095 0.000 1.038 322 E CA 0.207 56.538 56.400 -0.115 0.000 0.921 322 E CB 0.637 30.286 29.700 -0.085 0.000 0.950 322 E HN -0.025 nan 8.360 nan 0.000 0.438 323 D N 2.038 122.381 120.400 -0.095 0.000 2.772 323 D HA 0.105 4.746 4.640 0.001 0.000 0.273 323 D C -0.428 175.849 176.300 -0.039 0.000 1.233 323 D CA -0.267 53.690 54.000 -0.072 0.000 0.984 323 D CB -0.605 40.122 40.800 -0.122 0.000 1.000 323 D HN 0.246 nan 8.370 nan 0.000 0.514 324 N N 2.003 120.696 118.700 -0.012 0.000 2.588 324 N HA 0.120 4.861 4.740 0.001 0.000 0.298 324 N C -1.585 173.920 175.510 -0.008 0.000 1.718 324 N CA -0.382 52.658 53.050 -0.017 0.000 0.888 324 N CB 0.183 38.655 38.487 -0.025 0.000 1.389 324 N HN 0.015 nan 8.380 nan 0.000 0.491 325 D N -0.223 120.172 120.400 -0.008 0.000 10.730 325 D HA -0.195 4.446 4.640 0.001 0.000 0.336 325 D C -1.136 175.176 176.300 0.021 0.000 3.136 325 D CA 0.792 54.750 54.000 -0.070 0.000 2.711 325 D CB -0.664 40.088 40.800 -0.080 0.000 1.218 325 D HN 0.340 nan 8.370 nan 0.000 0.943 326 Y N -1.584 118.691 120.300 -0.041 0.000 2.571 326 Y HA 0.743 5.294 4.550 0.001 0.000 0.341 326 Y C 0.259 176.134 175.900 -0.041 0.000 1.076 326 Y CA -0.516 57.558 58.100 -0.043 0.000 1.029 326 Y CB 1.084 39.510 38.460 -0.057 0.000 1.308 326 Y HN 0.518 nan 8.280 nan 0.000 0.461 327 G N 1.253 110.154 108.800 0.168 0.000 2.795 327 G HA2 0.379 4.340 3.960 0.001 0.000 0.267 327 G HA3 0.379 4.340 3.960 0.001 0.000 0.267 327 G C 0.074 175.033 174.900 0.098 0.000 1.362 327 G CA -0.976 44.169 45.100 0.074 0.000 1.048 327 G HN 0.947 nan 8.290 nan 0.000 0.547 328 R N -1.148 119.346 120.500 -0.009 0.000 2.316 328 R HA 0.189 4.530 4.340 0.001 0.000 0.202 328 R C 1.848 178.118 176.300 -0.050 0.000 1.029 328 R CA 1.131 57.142 56.100 -0.148 0.000 1.018 328 R CB -0.269 29.772 30.300 -0.432 0.000 0.888 328 R HN 0.319 nan 8.270 nan 0.000 0.471 329 A N 1.939 124.824 122.820 0.108 0.000 2.172 329 A HA -0.044 4.276 4.320 0.001 0.000 0.216 329 A C 2.288 179.965 177.584 0.156 0.000 1.154 329 A CA 1.086 53.265 52.037 0.236 0.000 0.701 329 A CB -0.428 18.759 19.000 0.313 0.000 0.789 329 A HN 0.330 nan 8.150 nan 0.000 0.465 330 V N -2.041 117.915 119.914 0.071 0.000 2.568 330 V HA -0.243 3.878 4.120 0.001 0.000 0.253 330 V C 1.568 177.710 176.094 0.079 0.000 1.072 330 V CA 2.462 64.786 62.300 0.041 0.000 1.084 330 V CB -0.748 30.998 31.823 -0.128 0.000 0.676 330 V HN 0.406 nan 8.190 nan 0.000 0.469 331 D N -0.088 120.265 120.400 -0.079 0.000 2.183 331 D HA -0.084 4.556 4.640 0.001 0.000 0.203 331 D C 1.819 178.053 176.300 -0.112 0.000 0.969 331 D CA 1.648 55.540 54.000 -0.180 0.000 0.842 331 D CB -0.309 40.248 40.800 -0.406 0.000 0.957 331 D HN 0.770 nan 8.370 nan 0.000 0.484 332 W N 0.472 121.908 121.300 0.226 0.000 2.467 332 W HA -0.030 4.631 4.660 0.001 0.000 0.275 332 W C 2.348 178.992 176.519 0.207 0.000 1.239 332 W CA -0.520 56.931 57.345 0.177 0.000 1.266 332 W CB -0.413 29.143 29.460 0.160 0.000 1.112 332 W HN 0.031 nan 8.180 nan 0.000 0.576 333 W N 1.807 123.258 121.300 0.252 0.000 2.332 333 W HA -0.191 4.470 4.660 0.001 0.000 0.321 333 W C 1.998 178.626 176.519 0.181 0.000 1.219 333 W CA 2.446 59.900 57.345 0.183 0.000 1.277 333 W CB -1.073 28.458 29.460 0.118 0.000 1.161 333 W HN -0.018 nan 8.180 nan 0.000 0.476 334 G N 1.635 110.617 108.800 0.304 0.000 2.476 334 G HA2 -0.355 3.606 3.960 0.001 0.000 0.218 334 G HA3 -0.355 3.606 3.960 0.001 0.000 0.218 334 G C 1.436 176.427 174.900 0.152 0.000 1.164 334 G CA 1.314 46.555 45.100 0.235 0.000 0.768 334 G HN 0.318 nan 8.290 nan 0.000 0.560 335 L N 1.644 122.971 121.223 0.173 0.000 2.043 335 L HA -0.005 4.336 4.340 0.001 0.000 0.212 335 L C 2.832 179.767 176.870 0.107 0.000 1.075 335 L CA 2.496 57.448 54.840 0.187 0.000 0.752 335 L CB -0.969 41.288 42.059 0.330 0.000 0.891 335 L HN 0.192 nan 8.230 nan 0.000 0.432 336 G N -1.455 107.358 108.800 0.022 0.000 2.421 336 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 336 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 336 G C 1.508 176.320 174.900 -0.146 0.000 1.171 336 G CA 1.111 46.149 45.100 -0.104 0.000 0.775 336 G HN 0.345 nan 8.290 nan 0.000 0.543 337 V N 0.502 120.273 119.914 -0.239 0.000 2.261 337 V HA -0.173 3.948 4.120 0.001 0.000 0.246 337 V C 3.017 179.141 176.094 0.049 0.000 1.047 337 V CA 1.505 63.690 62.300 -0.192 0.000 1.015 337 V CB -0.694 30.982 31.823 -0.245 0.000 0.642 337 V HN 0.229 nan 8.190 nan 0.000 0.446 338 V N -0.301 119.725 119.914 0.185 0.000 2.282 338 V HA -0.360 3.760 4.120 0.001 0.000 0.249 338 V C 2.496 178.682 176.094 0.154 0.000 1.057 338 V CA 2.444 64.875 62.300 0.219 0.000 1.032 338 V CB -0.595 31.344 31.823 0.193 0.000 0.645 338 V HN 0.448 nan 8.190 nan 0.000 0.447 339 M N -1.752 117.921 119.600 0.121 0.000 2.229 339 M HA -0.161 4.320 4.480 0.001 0.000 0.264 339 M C 2.249 178.578 176.300 0.047 0.000 1.063 339 M CA 1.868 57.220 55.300 0.087 0.000 1.114 339 M CB -0.734 31.881 32.600 0.025 0.000 1.387 339 M HN 0.508 nan 8.290 nan 0.000 0.420 340 Y N 1.737 121.991 120.300 -0.076 0.000 2.145 340 Y HA -0.216 4.335 4.550 0.001 0.000 0.286 340 Y C 2.132 177.976 175.900 -0.093 0.000 1.145 340 Y CA 1.895 59.935 58.100 -0.101 0.000 1.148 340 Y CB -0.178 38.179 38.460 -0.172 0.000 0.981 340 Y HN 0.287 nan 8.280 nan 0.000 0.507 341 E N -0.213 120.046 120.200 0.098 0.000 2.058 341 E HA -0.274 4.077 4.350 0.001 0.000 0.194 341 E C 2.162 178.697 176.600 -0.108 0.000 0.997 341 E CA 1.847 58.245 56.400 -0.002 0.000 0.801 341 E CB -0.309 29.422 29.700 0.051 0.000 0.746 341 E HN 0.555 nan 8.360 nan 0.000 0.450 342 M N -0.325 119.249 119.600 -0.043 0.000 2.213 342 M HA -0.133 4.348 4.480 0.001 0.000 0.263 342 M C 2.011 178.268 176.300 -0.072 0.000 1.062 342 M CA 1.368 56.632 55.300 -0.059 0.000 1.105 342 M CB -0.013 32.757 32.600 0.284 0.000 1.385 342 M HN 0.149 nan 8.290 nan 0.000 0.417 343 M N -2.302 117.241 119.600 -0.094 0.000 2.367 343 M HA 0.061 4.542 4.480 0.001 0.000 0.256 343 M C 0.955 177.133 176.300 -0.203 0.000 1.091 343 M CA 0.187 55.424 55.300 -0.105 0.000 1.049 343 M CB 0.650 33.198 32.600 -0.087 0.000 1.406 343 M HN 0.309 nan 8.290 nan 0.000 0.498 344 C N -0.387 118.724 119.300 -0.314 0.000 3.642 344 C HA 0.454 4.915 4.460 0.001 0.000 0.305 344 C C 1.661 176.508 174.990 -0.239 0.000 1.492 344 C CA -0.079 58.734 59.018 -0.341 0.000 1.809 344 C CB -0.124 27.225 27.740 -0.652 0.000 2.639 344 C HN 0.771 nan 8.230 nan 0.000 0.672 345 G N 2.376 111.045 108.800 -0.218 0.000 2.166 345 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 345 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 345 G C 0.032 174.848 174.900 -0.139 0.000 0.986 345 G CA 0.814 45.801 45.100 -0.188 0.000 0.683 345 G HN 0.820 nan 8.290 nan 0.000 0.527 346 R N -1.354 119.087 120.500 -0.099 0.000 2.739 346 R HA 0.733 5.073 4.340 0.001 0.000 0.271 346 R C -0.260 176.072 176.300 0.052 0.000 1.010 346 R CA -1.315 54.759 56.100 -0.045 0.000 0.897 346 R CB 0.915 31.192 30.300 -0.038 0.000 1.236 346 R HN 0.123 nan 8.270 nan 0.000 0.466 347 L N 2.023 123.236 121.223 -0.016 0.000 2.483 347 L HA 0.142 4.483 4.340 0.001 0.000 0.276 347 L C -1.188 175.598 176.870 -0.140 0.000 1.213 347 L CA -1.436 53.367 54.840 -0.063 0.000 0.843 347 L CB 0.689 42.707 42.059 -0.067 0.000 1.107 347 L HN 0.621 nan 8.230 nan 0.000 0.487 348 P HA -0.039 nan 4.420 nan 0.000 0.227 348 P C -0.380 176.240 177.300 -1.133 0.000 1.161 348 P CA 1.045 63.389 63.100 -1.260 0.000 0.788 348 P CB 0.252 30.803 31.700 -1.916 0.000 0.822 349 F N -0.828 119.039 119.950 -0.137 0.000 2.557 349 F HA 0.502 5.029 4.527 0.001 0.000 0.316 349 F C -0.448 175.412 175.800 0.100 0.000 1.141 349 F CA -1.212 56.779 58.000 -0.016 0.000 0.922 349 F CB 1.474 40.483 39.000 0.016 0.000 1.194 349 F HN -0.252 nan 8.300 nan 0.000 0.443 350 Y N 3.000 123.369 120.300 0.115 0.000 2.513 350 Y HA 0.581 5.131 4.550 0.001 0.000 0.340 350 Y C -1.455 174.473 175.900 0.047 0.000 1.055 350 Y CA -0.947 57.191 58.100 0.064 0.000 1.020 350 Y CB 1.792 40.267 38.460 0.025 0.000 1.301 350 Y HN 0.686 nan 8.280 nan 0.000 0.453 351 N N 3.756 121.901 118.700 -0.925 0.000 2.446 351 N HA 0.132 4.873 4.740 0.001 0.000 0.272 351 N C -0.284 174.610 175.510 -1.026 0.000 1.127 351 N CA -0.344 52.249 53.050 -0.761 0.000 0.896 351 N CB 2.321 40.607 38.487 -0.335 0.000 1.658 351 N HN 0.962 nan 8.380 nan 0.000 0.483 352 Q N -0.098 119.324 119.800 -0.629 0.000 2.181 352 Q HA -0.123 4.218 4.340 0.001 0.000 0.205 352 Q C -0.368 175.420 176.000 -0.353 0.000 0.980 352 Q CA 1.243 56.835 55.803 -0.352 0.000 0.862 352 Q CB 0.022 28.680 28.738 -0.134 0.000 0.905 352 Q HN 0.429 nan 8.270 nan 0.000 0.429 353 D N -0.820 119.387 120.400 -0.322 0.000 2.316 353 D HA 0.028 4.669 4.640 0.001 0.000 0.245 353 D C 0.277 176.383 176.300 -0.324 0.000 1.171 353 D CA 0.095 53.916 54.000 -0.298 0.000 0.856 353 D CB 0.600 41.279 40.800 -0.201 0.000 1.090 353 D HN 0.167 nan 8.370 nan 0.000 0.476 354 H N 2.118 120.978 119.070 -0.349 0.000 2.353 354 H HA -0.126 4.431 4.556 0.001 0.000 0.298 354 H C 1.296 176.073 175.328 -0.919 0.000 1.103 354 H CA 0.992 56.649 56.048 -0.651 0.000 1.293 354 H CB 0.662 30.114 29.762 -0.517 0.000 1.372 354 H HN 0.456 nan 8.280 nan 0.000 0.501 355 E N 0.896 120.885 120.200 -0.351 0.000 2.077 355 E HA -0.133 4.218 4.350 0.001 0.000 0.193 355 E C 2.065 178.567 176.600 -0.162 0.000 0.989 355 E CA 0.806 57.085 56.400 -0.201 0.000 0.800 355 E CB 0.016 29.678 29.700 -0.062 0.000 0.746 355 E HN 0.431 nan 8.360 nan 0.000 0.452 356 K N 0.663 120.959 120.400 -0.173 0.000 2.155 356 K HA -0.064 4.257 4.320 0.001 0.000 0.203 356 K C 2.278 178.801 176.600 -0.129 0.000 1.052 356 K CA 0.213 56.426 56.287 -0.123 0.000 0.948 356 K CB -0.479 31.950 32.500 -0.118 0.000 0.728 356 K HN 0.102 nan 8.250 nan 0.000 0.448 357 L N 0.662 121.755 121.223 -0.217 0.000 1.989 357 L HA -0.117 4.224 4.340 0.001 0.000 0.211 357 L C 2.151 179.013 176.870 -0.014 0.000 1.071 357 L CA 1.627 56.372 54.840 -0.159 0.000 0.749 357 L CB -0.619 41.301 42.059 -0.232 0.000 0.890 357 L HN 0.058 nan 8.230 nan 0.000 0.431 358 F N -0.163 119.774 119.950 -0.022 0.000 2.161 358 F HA -0.245 4.282 4.527 0.001 0.000 0.300 358 F C 2.608 178.347 175.800 -0.103 0.000 1.089 358 F CA 1.144 59.112 58.000 -0.053 0.000 1.282 358 F CB -0.406 38.586 39.000 -0.013 0.000 1.010 358 F HN 0.278 nan 8.300 nan 0.000 0.485 359 E N 1.154 121.408 120.200 0.089 0.000 2.085 359 E HA -0.222 4.129 4.350 0.001 0.000 0.194 359 E C 2.159 178.724 176.600 -0.059 0.000 0.994 359 E CA 1.184 57.587 56.400 0.005 0.000 0.801 359 E CB -0.140 29.556 29.700 -0.007 0.000 0.743 359 E HN 0.421 nan 8.360 nan 0.000 0.453 360 L N 0.425 121.603 121.223 -0.075 0.000 2.027 360 L HA -0.174 4.166 4.340 0.001 0.000 0.206 360 L C 2.534 179.106 176.870 -0.497 0.000 1.074 360 L CA 0.911 55.664 54.840 -0.145 0.000 0.745 360 L CB -0.396 41.664 42.059 0.001 0.000 0.898 360 L HN 0.211 nan 8.230 nan 0.000 0.433 361 I N -0.166 120.102 120.570 -0.503 0.000 2.151 361 I HA -0.349 3.821 4.170 0.001 0.000 0.243 361 I C 2.414 178.222 176.117 -0.516 0.000 1.080 361 I CA 1.608 62.464 61.300 -0.741 0.000 1.339 361 I CB -0.345 37.506 38.000 -0.248 0.000 1.039 361 I HN 0.234 nan 8.210 nan 0.000 0.409 362 L N -0.722 120.333 121.223 -0.281 0.000 2.109 362 L HA -0.131 4.209 4.340 0.001 0.000 0.207 362 L C 2.428 179.210 176.870 -0.148 0.000 1.086 362 L CA 1.001 55.724 54.840 -0.195 0.000 0.760 362 L CB -0.240 41.743 42.059 -0.126 0.000 0.910 362 L HN 0.314 nan 8.230 nan 0.000 0.437 363 M N -1.216 118.299 119.600 -0.141 0.000 2.653 363 M HA 0.098 4.579 4.480 0.001 0.000 0.259 363 M C 0.649 176.927 176.300 -0.038 0.000 1.244 363 M CA 0.252 55.510 55.300 -0.070 0.000 1.163 363 M CB -0.021 32.550 32.600 -0.048 0.000 1.309 363 M HN 0.023 nan 8.290 nan 0.000 0.509 364 E N 2.277 122.443 120.200 -0.056 0.000 2.283 364 E HA 0.103 4.454 4.350 0.001 0.000 0.278 364 E C -0.533 176.164 176.600 0.162 0.000 1.027 364 E CA -0.044 56.394 56.400 0.063 0.000 0.843 364 E CB 0.957 30.738 29.700 0.136 0.000 1.062 364 E HN 0.094 nan 8.360 nan 0.000 0.401 365 E N 3.583 123.864 120.200 0.136 0.000 2.338 365 E HA 0.141 4.492 4.350 0.001 0.000 0.272 365 E C -0.388 176.268 176.600 0.093 0.000 1.029 365 E CA -0.669 55.807 56.400 0.126 0.000 0.872 365 E CB 0.437 30.185 29.700 0.079 0.000 1.015 365 E HN 0.497 nan 8.360 nan 0.000 0.417 366 I N 3.550 124.129 120.570 0.015 0.000 2.752 366 I HA 0.053 4.223 4.170 0.001 0.000 0.287 366 I C 0.356 176.148 176.117 -0.542 0.000 1.188 366 I CA 0.133 61.220 61.300 -0.354 0.000 1.427 366 I CB 0.125 37.791 38.000 -0.558 0.000 1.365 366 I HN 0.242 nan 8.210 nan 0.000 0.585 367 R N 4.840 124.977 120.500 -0.605 0.000 2.664 367 R HA 0.638 4.979 4.340 0.001 0.000 0.286 367 R C -1.347 174.606 176.300 -0.578 0.000 0.967 367 R CA -0.845 54.990 56.100 -0.441 0.000 0.933 367 R CB 0.972 31.171 30.300 -0.168 0.000 1.146 367 R HN 0.473 nan 8.270 nan 0.000 0.468 368 F N 1.707 121.702 119.950 0.076 0.000 2.507 368 F HA 0.396 4.924 4.527 0.001 0.000 0.328 368 F C -1.776 174.017 175.800 -0.012 0.000 1.136 368 F CA -2.536 55.490 58.000 0.043 0.000 0.930 368 F CB 1.303 40.320 39.000 0.028 0.000 1.166 368 F HN 0.219 nan 8.300 nan 0.000 0.436 369 P HA 0.104 nan 4.420 nan 0.000 0.265 369 P C 0.612 177.939 177.300 0.044 0.000 1.187 369 P CA -0.264 62.852 63.100 0.027 0.000 0.766 369 P CB 0.763 32.435 31.700 -0.047 0.000 0.820 370 R N 1.160 121.677 120.500 0.029 0.000 2.323 370 R HA -0.015 4.325 4.340 0.001 0.000 0.198 370 R C 1.440 177.743 176.300 0.005 0.000 0.988 370 R CA 0.812 56.927 56.100 0.025 0.000 1.041 370 R CB -1.110 29.203 30.300 0.022 0.000 0.926 370 R HN 0.626 nan 8.270 nan 0.000 0.476 371 T N -1.291 113.259 114.554 -0.007 0.000 2.867 371 T HA -0.047 4.303 4.350 0.001 0.000 0.268 371 T C 1.062 175.752 174.700 -0.018 0.000 1.057 371 T CA 0.134 62.223 62.100 -0.017 0.000 1.136 371 T CB -0.095 68.755 68.868 -0.031 0.000 0.874 371 T HN -0.097 nan 8.240 nan 0.000 0.466 372 L N 2.833 124.044 121.223 -0.020 0.000 2.499 372 L HA 0.446 4.786 4.340 0.001 0.000 0.273 372 L C 1.300 178.155 176.870 -0.025 0.000 1.195 372 L CA -0.188 54.635 54.840 -0.029 0.000 0.882 372 L CB -0.378 41.654 42.059 -0.045 0.000 1.133 372 L HN 0.397 nan 8.230 nan 0.000 0.483 373 G N 5.240 114.034 108.800 -0.010 0.000 2.664 373 G HA2 0.251 4.211 3.960 0.001 0.000 0.242 373 G HA3 0.251 4.211 3.960 0.001 0.000 0.242 373 G C -1.638 173.251 174.900 -0.018 0.000 1.225 373 G CA -0.594 44.505 45.100 -0.003 0.000 0.849 373 G HN 0.662 nan 8.290 nan 0.000 0.581 374 P HA -0.030 nan 4.420 nan 0.000 0.219 374 P C 1.006 178.308 177.300 0.004 0.000 1.150 374 P CA 1.022 64.107 63.100 -0.026 0.000 0.814 374 P CB 0.433 32.124 31.700 -0.014 0.000 0.787 375 E N 0.489 120.730 120.200 0.068 0.000 2.072 375 E HA -0.035 4.315 4.350 0.001 0.000 0.190 375 E C 2.311 179.026 176.600 0.191 0.000 0.982 375 E CA 1.354 57.865 56.400 0.185 0.000 0.803 375 E CB -1.136 28.690 29.700 0.209 0.000 0.755 375 E HN 0.161 nan 8.360 nan 0.000 0.453 376 A N 1.022 123.927 122.820 0.141 0.000 1.902 376 A HA -0.236 4.084 4.320 0.001 0.000 0.217 376 A C 2.086 179.522 177.584 -0.246 0.000 1.181 376 A CA 1.852 53.830 52.037 -0.097 0.000 0.623 376 A CB -0.432 18.570 19.000 0.004 0.000 0.818 376 A HN 0.119 nan 8.150 nan 0.000 0.443 377 K N -0.327 119.933 120.400 -0.233 0.000 2.097 377 K HA -0.128 4.193 4.320 0.001 0.000 0.206 377 K C 2.366 178.691 176.600 -0.457 0.000 1.049 377 K CA 1.557 57.555 56.287 -0.483 0.000 0.933 377 K CB -0.201 32.040 32.500 -0.431 0.000 0.717 377 K HN 0.459 nan 8.250 nan 0.000 0.442 378 S N 0.033 115.620 115.700 -0.188 0.000 2.371 378 S HA -0.097 4.374 4.470 0.001 0.000 0.224 378 S C 1.866 176.439 174.600 -0.046 0.000 1.029 378 S CA 0.912 59.096 58.200 -0.027 0.000 0.978 378 S CB -0.287 63.008 63.200 0.158 0.000 0.833 378 S HN 0.345 nan 8.310 nan 0.000 0.466 379 L N 1.743 122.781 121.223 -0.308 0.000 1.970 379 L HA -0.026 4.315 4.340 0.001 0.000 0.212 379 L C 2.331 179.012 176.870 -0.315 0.000 1.071 379 L CA 1.891 56.338 54.840 -0.655 0.000 0.751 379 L CB -0.653 40.864 42.059 -0.903 0.000 0.889 379 L HN 0.396 nan 8.230 nan 0.000 0.432 380 L N -1.203 119.866 121.223 -0.257 0.000 1.990 380 L HA -0.285 4.056 4.340 0.001 0.000 0.213 380 L C 2.737 179.661 176.870 0.089 0.000 1.072 380 L CA 1.676 56.494 54.840 -0.037 0.000 0.755 380 L CB -0.935 41.208 42.059 0.140 0.000 0.889 380 L HN 0.398 nan 8.230 nan 0.000 0.432 381 S N -0.114 115.612 115.700 0.044 0.000 2.369 381 S HA -0.216 4.255 4.470 0.001 0.000 0.225 381 S C 1.975 176.660 174.600 0.141 0.000 1.043 381 S CA 1.747 60.050 58.200 0.173 0.000 1.074 381 S CB -0.635 62.566 63.200 0.003 0.000 0.962 381 S HN 0.585 nan 8.310 nan 0.000 0.433 382 G N 1.196 110.042 108.800 0.077 0.000 2.446 382 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 382 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 382 G C 1.427 176.396 174.900 0.116 0.000 1.168 382 G CA 0.978 46.138 45.100 0.101 0.000 0.771 382 G HN 0.522 nan 8.290 nan 0.000 0.551 383 L N -0.299 120.966 121.223 0.070 0.000 2.131 383 L HA 0.067 4.408 4.340 0.001 0.000 0.210 383 L C 2.200 179.161 176.870 0.152 0.000 1.092 383 L CA 0.568 55.473 54.840 0.109 0.000 0.759 383 L CB -0.162 41.923 42.059 0.043 0.000 0.903 383 L HN 0.162 nan 8.230 nan 0.000 0.435 384 L N -0.705 120.584 121.223 0.110 0.000 2.741 384 L HA 0.103 4.443 4.340 0.001 0.000 0.237 384 L C 0.403 177.511 176.870 0.397 0.000 1.178 384 L CA -0.311 54.595 54.840 0.111 0.000 0.973 384 L CB -0.126 41.849 42.059 -0.141 0.000 1.255 384 L HN 0.005 nan 8.230 nan 0.000 0.498 385 K N 1.530 122.128 120.400 0.330 0.000 2.472 385 K HA -0.034 4.287 4.320 0.001 0.000 0.280 385 K C 0.824 177.628 176.600 0.341 0.000 1.028 385 K CA 0.299 56.763 56.287 0.294 0.000 1.045 385 K CB 0.853 33.480 32.500 0.212 0.000 0.902 385 K HN 0.203 nan 8.250 nan 0.000 0.478 386 K N 0.920 121.470 120.400 0.249 0.000 2.217 386 K HA -0.116 4.205 4.320 0.001 0.000 0.202 386 K C 0.446 177.065 176.600 0.031 0.000 1.051 386 K CA 0.759 57.109 56.287 0.106 0.000 0.952 386 K CB 0.096 32.620 32.500 0.040 0.000 0.736 386 K HN 0.495 nan 8.250 nan 0.000 0.453 387 D N 1.313 121.756 120.400 0.072 0.000 2.347 387 D HA 0.047 4.688 4.640 0.001 0.000 0.235 387 D C -1.679 174.674 176.300 0.090 0.000 1.149 387 D CA -2.608 51.425 54.000 0.054 0.000 0.850 387 D CB 1.378 42.208 40.800 0.051 0.000 1.061 387 D HN -0.149 nan 8.370 nan 0.000 0.487 388 P HA -0.184 nan 4.420 nan 0.000 0.218 388 P C 0.670 178.046 177.300 0.127 0.000 1.146 388 P CA 1.111 64.286 63.100 0.125 0.000 0.813 388 P CB 0.324 32.086 31.700 0.104 0.000 0.778 389 K N -0.617 119.839 120.400 0.093 0.000 2.439 389 K HA -0.045 4.276 4.320 0.001 0.000 0.197 389 K C 2.147 178.798 176.600 0.085 0.000 1.041 389 K CA 0.822 57.159 56.287 0.082 0.000 0.970 389 K CB -0.116 32.420 32.500 0.060 0.000 0.773 389 K HN 0.229 nan 8.250 nan 0.000 0.479 390 Q N -0.325 119.532 119.800 0.096 0.000 2.319 390 Q HA 0.097 4.438 4.340 0.001 0.000 0.209 390 Q C 0.078 176.151 176.000 0.121 0.000 0.884 390 Q CA -0.175 55.687 55.803 0.098 0.000 0.938 390 Q CB 0.705 29.500 28.738 0.095 0.000 1.098 390 Q HN 0.086 nan 8.270 nan 0.000 0.517 391 R N 0.941 121.530 120.500 0.149 0.000 2.490 391 R HA 0.193 4.534 4.340 0.001 0.000 0.280 391 R C -0.567 175.819 176.300 0.143 0.000 1.077 391 R CA -0.241 55.968 56.100 0.182 0.000 1.065 391 R CB 0.475 30.928 30.300 0.254 0.000 1.003 391 R HN 0.120 nan 8.270 nan 0.000 0.470 392 L N 4.058 125.352 121.223 0.117 0.000 2.584 392 L HA -0.022 4.318 4.340 0.001 0.000 0.272 392 L C 1.342 178.174 176.870 -0.064 0.000 1.195 392 L CA 1.306 56.167 54.840 0.035 0.000 0.920 392 L CB 0.600 42.673 42.059 0.024 0.000 1.173 392 L HN 1.152 nan 8.230 nan 0.000 0.489 393 G N 2.653 111.357 108.800 -0.161 0.000 2.176 393 G HA2 -0.262 3.699 3.960 0.001 0.000 0.253 393 G HA3 -0.262 3.699 3.960 0.001 0.000 0.253 393 G C 0.854 175.845 174.900 0.152 0.000 0.979 393 G CA 0.197 45.093 45.100 -0.340 0.000 0.641 393 G HN 0.898 nan 8.290 nan 0.000 0.530 394 G N 0.147 109.059 108.800 0.186 0.000 2.813 394 G HA2 0.491 4.451 3.960 0.001 0.000 0.209 394 G HA3 0.491 4.451 3.960 0.001 0.000 0.209 394 G C 1.008 176.005 174.900 0.162 0.000 1.150 394 G CA 1.205 46.447 45.100 0.236 0.000 0.785 394 G HN 1.160 nan 8.290 nan 0.000 0.535 395 G N 0.029 108.899 108.800 0.116 0.000 2.641 395 G HA2 0.363 4.323 3.960 0.001 0.000 0.239 395 G HA3 0.363 4.323 3.960 0.001 0.000 0.239 395 G C 1.401 176.354 174.900 0.088 0.000 1.402 395 G CA 0.728 45.879 45.100 0.084 0.000 1.046 395 G HN 0.349 nan 8.290 nan 0.000 0.565 396 S N -1.051 114.685 115.700 0.059 0.000 2.470 396 S HA 0.001 4.471 4.470 0.001 0.000 0.225 396 S C 1.545 176.175 174.600 0.050 0.000 1.006 396 S CA 1.082 59.314 58.200 0.054 0.000 0.934 396 S CB -0.015 63.206 63.200 0.036 0.000 0.778 396 S HN 0.514 nan 8.310 nan 0.000 0.517 397 E N 1.208 121.427 120.200 0.032 0.000 2.208 397 E HA -0.003 4.347 4.350 0.001 0.000 0.193 397 E C 0.750 177.358 176.600 0.013 0.000 0.988 397 E CA 0.832 57.235 56.400 0.006 0.000 0.828 397 E CB -0.466 29.219 29.700 -0.026 0.000 0.763 397 E HN 0.591 nan 8.360 nan 0.000 0.478 398 D N -0.681 119.752 120.400 0.056 0.000 3.639 398 D HA -0.311 4.330 4.640 0.001 0.000 0.162 398 D C 1.063 177.269 176.300 -0.157 0.000 1.054 398 D CA 2.469 56.557 54.000 0.148 0.000 1.085 398 D CB -1.317 39.673 40.800 0.316 0.000 0.547 398 D HN 0.114 nan 8.370 nan 0.000 0.595 399 A N -0.173 122.561 122.820 -0.143 0.000 2.032 399 A HA -0.259 4.061 4.320 0.001 0.000 0.221 399 A C 2.041 179.332 177.584 -0.487 0.000 1.165 399 A CA 2.736 54.440 52.037 -0.556 0.000 0.645 399 A CB -0.582 18.284 19.000 -0.223 0.000 0.807 399 A HN 0.450 nan 8.150 nan 0.000 0.453 400 K N -0.587 119.639 120.400 -0.290 0.000 2.097 400 K HA -0.193 4.128 4.320 0.001 0.000 0.206 400 K C 2.038 178.510 176.600 -0.214 0.000 1.049 400 K CA 1.592 57.729 56.287 -0.249 0.000 0.933 400 K CB -0.126 32.291 32.500 -0.139 0.000 0.717 400 K HN 0.695 nan 8.250 nan 0.000 0.442 401 E N 0.317 120.399 120.200 -0.198 0.000 2.150 401 E HA -0.155 4.196 4.350 0.001 0.000 0.193 401 E C 1.810 178.346 176.600 -0.106 0.000 0.985 401 E CA 0.822 57.149 56.400 -0.123 0.000 0.814 401 E CB 0.088 29.728 29.700 -0.100 0.000 0.752 401 E HN 0.323 nan 8.360 nan 0.000 0.466 402 I N 0.112 120.529 120.570 -0.255 0.000 2.400 402 I HA -0.208 3.963 4.170 0.001 0.000 0.248 402 I C 2.383 178.478 176.117 -0.037 0.000 1.109 402 I CA 0.636 61.833 61.300 -0.172 0.000 1.425 402 I CB -0.096 37.635 38.000 -0.449 0.000 1.094 402 I HN 0.152 nan 8.210 nan 0.000 0.425 403 M N -0.140 119.264 119.600 -0.325 0.000 2.279 403 M HA -0.225 4.256 4.480 0.001 0.000 0.264 403 M C 1.641 178.051 176.300 0.183 0.000 1.062 403 M CA 1.683 56.759 55.300 -0.373 0.000 1.099 403 M CB -0.359 31.515 32.600 -1.210 0.000 1.394 403 M HN 0.242 nan 8.290 nan 0.000 0.426 404 Q N -0.697 119.162 119.800 0.099 0.000 2.322 404 Q HA 0.039 4.379 4.340 0.001 0.000 0.203 404 Q C 0.262 176.392 176.000 0.216 0.000 0.923 404 Q CA -0.100 55.798 55.803 0.160 0.000 0.949 404 Q CB 0.005 28.777 28.738 0.055 0.000 1.039 404 Q HN 0.363 nan 8.270 nan 0.000 0.496 405 H N 1.426 120.643 119.070 0.245 0.000 2.652 405 H HA 0.048 4.604 4.556 0.001 0.000 0.349 405 H C 1.099 176.580 175.328 0.256 0.000 1.099 405 H CA 0.258 56.447 56.048 0.236 0.000 1.417 405 H CB 0.800 30.721 29.762 0.265 0.000 1.457 405 H HN 0.255 nan 8.280 nan 0.000 0.568 406 R N 3.772 124.275 120.500 0.004 0.000 2.241 406 R HA -0.162 4.178 4.340 0.001 0.000 0.224 406 R C 1.568 177.995 176.300 0.211 0.000 1.101 406 R CA 1.187 57.340 56.100 0.088 0.000 0.995 406 R CB -0.646 29.631 30.300 -0.039 0.000 0.870 406 R HN 0.502 nan 8.270 nan 0.000 0.463 407 F N 1.363 121.494 119.950 0.302 0.000 2.250 407 F HA -0.060 4.468 4.527 0.001 0.000 0.301 407 F C 0.680 176.352 175.800 -0.214 0.000 1.077 407 F CA 1.183 59.159 58.000 -0.041 0.000 1.348 407 F CB 0.054 38.893 39.000 -0.268 0.000 1.040 407 F HN -0.077 nan 8.300 nan 0.000 0.509 408 F N -0.433 119.640 119.950 0.205 0.000 2.837 408 F HA 0.388 4.916 4.527 0.001 0.000 0.298 408 F C 1.653 177.468 175.800 0.024 0.000 1.161 408 F CA 0.012 58.057 58.000 0.076 0.000 1.353 408 F CB -0.386 38.832 39.000 0.365 0.000 0.951 408 F HN 0.028 nan 8.300 nan 0.000 0.508 409 A N 0.420 123.299 122.820 0.098 0.000 1.902 409 A HA -0.100 4.220 4.320 0.001 0.000 0.217 409 A C 2.502 180.099 177.584 0.022 0.000 1.181 409 A CA 1.988 54.067 52.037 0.069 0.000 0.623 409 A CB -1.126 17.885 19.000 0.018 0.000 0.818 409 A HN 0.489 nan 8.150 nan 0.000 0.443 410 G N -0.744 108.034 108.800 -0.035 0.000 2.511 410 G HA2 0.139 4.100 3.960 0.001 0.000 0.217 410 G HA3 0.139 4.100 3.960 0.001 0.000 0.217 410 G C 0.655 175.502 174.900 -0.088 0.000 1.133 410 G CA 0.050 45.118 45.100 -0.053 0.000 0.792 410 G HN 0.328 nan 8.290 nan 0.000 0.539 411 I N 2.072 122.552 120.570 -0.151 0.000 2.742 411 I HA 0.001 4.172 4.170 0.001 0.000 0.287 411 I C 0.148 176.006 176.117 -0.432 0.000 1.186 411 I CA -0.191 60.882 61.300 -0.379 0.000 1.417 411 I CB 0.477 38.050 38.000 -0.711 0.000 1.377 411 I HN -0.237 nan 8.210 nan 0.000 0.556 412 V N 7.976 127.706 119.914 -0.306 0.000 2.334 412 V HA 0.080 4.201 4.120 0.001 0.000 0.267 412 V C 0.715 176.670 176.094 -0.231 0.000 1.040 412 V CA -0.429 61.728 62.300 -0.238 0.000 0.866 412 V CB 0.562 32.241 31.823 -0.239 0.000 1.019 412 V HN 0.772 nan 8.190 nan 0.000 0.468 413 W N 1.475 122.750 121.300 -0.042 0.000 2.425 413 W HA -0.120 4.541 4.660 0.001 0.000 0.277 413 W C 2.281 178.822 176.519 0.037 0.000 1.231 413 W CA 0.961 58.304 57.345 -0.003 0.000 1.248 413 W CB 0.102 29.545 29.460 -0.027 0.000 1.117 413 W HN 0.566 nan 8.180 nan 0.000 0.568 414 Q N -0.506 119.384 119.800 0.149 0.000 2.167 414 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 414 Q C 1.882 178.016 176.000 0.223 0.000 0.970 414 Q CA 1.324 57.193 55.803 0.111 0.000 0.855 414 Q CB -0.164 28.566 28.738 -0.013 0.000 0.911 414 Q HN 0.356 nan 8.270 nan 0.000 0.438 415 H N -0.629 118.509 119.070 0.113 0.000 2.389 415 H HA -0.066 4.491 4.556 0.001 0.000 0.299 415 H C 2.234 177.634 175.328 0.119 0.000 1.081 415 H CA 1.190 57.291 56.048 0.088 0.000 1.345 415 H CB -0.462 29.321 29.762 0.035 0.000 1.393 415 H HN 0.062 nan 8.280 nan 0.000 0.520 416 V N 0.813 120.869 119.914 0.237 0.000 2.252 416 V HA -0.330 3.790 4.120 0.001 0.000 0.249 416 V C 2.253 178.578 176.094 0.386 0.000 1.056 416 V CA 2.250 64.684 62.300 0.223 0.000 1.022 416 V CB -0.827 31.084 31.823 0.145 0.000 0.641 416 V HN 0.429 nan 8.190 nan 0.000 0.445 417 Y N 0.879 121.323 120.300 0.240 0.000 2.274 417 Y HA -0.192 4.358 4.550 0.001 0.000 0.290 417 Y C 2.376 178.226 175.900 -0.085 0.000 1.145 417 Y CA 1.936 60.087 58.100 0.085 0.000 1.203 417 Y CB 0.014 38.501 38.460 0.046 0.000 0.984 417 Y HN 0.365 nan 8.280 nan 0.000 0.533 418 E N 0.141 120.454 120.200 0.188 0.000 2.489 418 E HA -0.028 4.322 4.350 0.001 0.000 0.193 418 E C 0.177 176.755 176.600 -0.036 0.000 1.057 418 E CA 0.320 56.755 56.400 0.058 0.000 0.866 418 E CB 0.152 29.951 29.700 0.165 0.000 0.916 418 E HN 0.318 nan 8.360 nan 0.000 0.500 419 K N -0.082 120.329 120.400 0.019 0.000 3.291 419 K HA -0.185 4.135 4.320 0.001 0.000 0.290 419 K C 0.474 177.137 176.600 0.106 0.000 1.235 419 K CA 0.398 56.691 56.287 0.011 0.000 0.848 419 K CB -0.703 31.605 32.500 -0.321 0.000 1.295 419 K HN -0.012 nan 8.250 nan 0.000 0.497 420 K N 0.387 120.842 120.400 0.092 0.000 2.365 420 K HA 0.061 4.382 4.320 0.001 0.000 0.197 420 K C 0.793 177.435 176.600 0.069 0.000 1.042 420 K CA 0.513 56.809 56.287 0.016 0.000 0.987 420 K CB 0.189 32.586 32.500 -0.172 0.000 0.779 420 K HN 0.343 nan 8.250 nan 0.000 0.484 421 L N 3.467 124.799 121.223 0.182 0.000 2.385 421 L HA 0.058 4.398 4.340 0.001 0.000 0.281 421 L C 0.098 177.123 176.870 0.258 0.000 1.106 421 L CA -0.301 54.669 54.840 0.217 0.000 0.856 421 L CB 0.254 42.490 42.059 0.296 0.000 1.186 421 L HN -0.004 nan 8.230 nan 0.000 0.453 422 S N 4.657 120.393 115.700 0.060 0.000 2.498 422 S HA 0.237 4.708 4.470 0.001 0.000 0.281 422 S C -2.143 172.255 174.600 -0.336 0.000 1.265 422 S CA -1.390 56.769 58.200 -0.068 0.000 1.071 422 S CB -0.021 63.125 63.200 -0.091 0.000 0.894 422 S HN 0.395 nan 8.310 nan 0.000 0.491 423 P HA 0.098 nan 4.420 nan 0.000 0.264 423 P C -1.655 175.191 177.300 -0.756 0.000 1.183 423 P CA -1.093 61.358 63.100 -1.081 0.000 0.763 423 P CB -0.102 31.153 31.700 -0.741 0.000 0.807 424 P HA 0.030 nan 4.420 nan 0.000 0.231 424 P C -0.123 177.014 177.300 -0.273 0.000 1.168 424 P CA 0.845 63.654 63.100 -0.486 0.000 0.779 424 P CB 0.236 31.625 31.700 -0.518 0.000 0.844 425 F N 0.800 120.478 119.950 -0.454 0.000 2.547 425 F HA 0.614 5.142 4.527 0.001 0.000 0.316 425 F C -0.797 174.833 175.800 -0.283 0.000 1.121 425 F CA -1.681 56.129 58.000 -0.316 0.000 0.911 425 F CB 1.802 40.614 39.000 -0.314 0.000 1.179 425 F HN -0.430 nan 8.300 nan 0.000 0.443 426 K N 7.797 127.575 120.400 -1.037 0.000 2.235 426 K HA 0.608 4.928 4.320 0.001 0.000 0.266 426 K C -3.010 172.814 176.600 -1.293 0.000 0.980 426 K CA -2.372 53.375 56.287 -0.901 0.000 0.849 426 K CB 1.418 33.648 32.500 -0.450 0.000 1.098 426 K HN 0.261 nan 8.250 nan 0.000 0.445 427 P HA -0.006 nan 4.420 nan 0.000 0.263 427 P C -0.896 176.397 177.300 -0.012 0.000 1.195 427 P CA 0.078 62.941 63.100 -0.394 0.000 0.762 427 P CB 0.547 32.181 31.700 -0.110 0.000 0.799 428 Q N 2.360 122.339 119.800 0.299 0.000 3.091 428 Q HA 0.191 4.531 4.340 0.001 0.000 0.301 428 Q C -0.104 175.968 176.000 0.121 0.000 1.337 428 Q CA -0.376 55.523 55.803 0.160 0.000 1.083 428 Q CB 0.239 29.086 28.738 0.182 0.000 1.477 428 Q HN 0.315 nan 8.270 nan 0.000 0.537 429 V N -1.018 118.959 119.914 0.105 0.000 2.439 429 V HA 0.353 4.473 4.120 0.001 0.000 0.282 429 V C 1.376 177.481 176.094 0.018 0.000 1.039 429 V CA -0.264 62.067 62.300 0.052 0.000 0.913 429 V CB 1.123 33.004 31.823 0.097 0.000 0.983 429 V HN 0.503 nan 8.190 nan 0.000 0.460 430 T N 3.091 117.645 114.554 -0.000 0.000 2.564 430 T HA -0.049 4.302 4.350 0.001 0.000 0.259 430 T C 1.206 175.901 174.700 -0.008 0.000 1.087 430 T CA 1.414 63.512 62.100 -0.004 0.000 1.184 430 T CB -0.734 68.130 68.868 -0.007 0.000 0.864 430 T HN 1.175 nan 8.240 nan 0.000 0.403 431 S N 0.825 116.514 115.700 -0.018 0.000 2.566 431 S HA 0.419 4.890 4.470 0.001 0.000 0.277 431 S C 1.154 175.712 174.600 -0.069 0.000 1.150 431 S CA -0.414 57.762 58.200 -0.039 0.000 1.032 431 S CB 0.938 64.113 63.200 -0.041 0.000 1.157 431 S HN 0.430 nan 8.310 nan 0.000 0.507 432 E N 0.221 120.323 120.200 -0.164 0.000 2.385 432 E HA 0.050 4.401 4.350 0.001 0.000 0.194 432 E C 1.138 177.547 176.600 -0.317 0.000 1.013 432 E CA 0.973 57.193 56.400 -0.301 0.000 0.866 432 E CB -0.101 29.207 29.700 -0.653 0.000 0.832 432 E HN 0.809 nan 8.360 nan 0.000 0.500 433 T N -1.575 112.836 114.554 -0.238 0.000 3.214 433 T HA 0.124 4.475 4.350 0.001 0.000 0.264 433 T C 0.102 174.787 174.700 -0.026 0.000 1.012 433 T CA -0.495 61.520 62.100 -0.141 0.000 0.901 433 T CB 0.041 68.850 68.868 -0.098 0.000 1.070 433 T HN -0.135 nan 8.240 nan 0.000 0.561 434 D N 3.388 123.793 120.400 0.007 0.000 2.383 434 D HA 0.093 4.734 4.640 0.001 0.000 0.245 434 D C 0.941 177.294 176.300 0.090 0.000 1.263 434 D CA 0.063 54.077 54.000 0.024 0.000 0.936 434 D CB 0.762 41.563 40.800 0.001 0.000 1.053 434 D HN 0.432 nan 8.370 nan 0.000 0.507 435 T N 0.607 115.218 114.554 0.094 0.000 3.264 435 T HA 0.114 4.465 4.350 0.001 0.000 0.257 435 T C 1.455 176.250 174.700 0.159 0.000 0.976 435 T CA -0.639 61.589 62.100 0.214 0.000 0.908 435 T CB -0.212 68.720 68.868 0.107 0.000 1.082 435 T HN 0.420 nan 8.240 nan 0.000 0.567 436 R N -0.084 120.393 120.500 -0.039 0.000 2.193 436 R HA -0.048 4.293 4.340 0.001 0.000 0.229 436 R C 0.883 177.004 176.300 -0.299 0.000 1.110 436 R CA 1.174 57.169 56.100 -0.175 0.000 0.988 436 R CB -0.934 29.165 30.300 -0.335 0.000 0.871 436 R HN 0.530 nan 8.270 nan 0.000 0.458 437 Y N -0.411 119.752 120.300 -0.229 0.000 2.468 437 Y HA 0.285 4.836 4.550 0.001 0.000 0.268 437 Y C -0.152 174.978 175.900 -1.282 0.000 1.177 437 Y CA -1.018 56.506 58.100 -0.961 0.000 1.265 437 Y CB 0.423 38.567 38.460 -0.527 0.000 1.103 437 Y HN -0.100 nan 8.280 nan 0.000 0.522 438 F N -0.016 119.712 119.950 -0.370 0.000 2.492 438 F HA 0.243 4.770 4.527 0.001 0.000 0.327 438 F C 0.183 176.018 175.800 0.058 0.000 1.079 438 F CA -1.707 56.225 58.000 -0.113 0.000 0.967 438 F CB 0.838 39.876 39.000 0.062 0.000 1.169 438 F HN -0.212 nan 8.300 nan 0.000 0.472 439 D N 1.799 122.454 120.400 0.426 0.000 2.458 439 D HA -0.013 4.628 4.640 0.001 0.000 0.243 439 D C 1.146 177.620 176.300 0.290 0.000 1.146 439 D CA 0.426 54.675 54.000 0.416 0.000 0.877 439 D CB 0.772 41.825 40.800 0.422 0.000 1.176 439 D HN 0.437 nan 8.370 nan 0.000 0.461 440 E N 2.650 122.966 120.200 0.193 0.000 2.219 440 E HA -0.245 4.106 4.350 0.001 0.000 0.198 440 E C 1.523 178.141 176.600 0.031 0.000 0.998 440 E CA 0.984 57.452 56.400 0.113 0.000 0.818 440 E CB 0.050 29.800 29.700 0.085 0.000 0.741 440 E HN 0.795 nan 8.360 nan 0.000 0.477 441 E N -0.914 119.230 120.200 -0.093 0.000 2.347 441 E HA -0.122 4.229 4.350 0.001 0.000 0.196 441 E C 1.534 177.947 176.600 -0.311 0.000 1.008 441 E CA 0.689 56.937 56.400 -0.254 0.000 0.852 441 E CB -0.261 29.198 29.700 -0.402 0.000 0.783 441 E HN 0.274 nan 8.360 nan 0.000 0.505 442 F N 0.792 120.806 119.950 0.106 0.000 2.500 442 F HA 0.131 4.659 4.527 0.001 0.000 0.285 442 F C 2.354 178.201 175.800 0.077 0.000 1.088 442 F CA 0.521 58.578 58.000 0.095 0.000 1.432 442 F CB 0.029 39.103 39.000 0.123 0.000 1.131 442 F HN -0.081 nan 8.300 nan 0.000 0.582 443 T N 0.334 115.039 114.554 0.252 0.000 2.759 443 T HA -0.209 4.142 4.350 0.001 0.000 0.269 443 T C 2.176 176.939 174.700 0.105 0.000 1.042 443 T CA 1.413 63.607 62.100 0.156 0.000 1.140 443 T CB -0.418 68.537 68.868 0.146 0.000 0.864 443 T HN 0.307 nan 8.240 nan 0.000 0.455 444 A N 0.905 123.778 122.820 0.088 0.000 1.898 444 A HA 0.077 4.398 4.320 0.001 0.000 0.214 444 A C 1.274 178.895 177.584 0.061 0.000 1.183 444 A CA 0.368 52.441 52.037 0.060 0.000 0.622 444 A CB -0.329 18.693 19.000 0.037 0.000 0.824 444 A HN 0.497 nan 8.150 nan 0.000 0.444 445 Q N 1.334 121.180 119.800 0.076 0.000 2.269 445 Q HA 0.132 4.472 4.340 0.001 0.000 0.300 445 Q C 0.302 176.346 176.000 0.073 0.000 1.070 445 Q CA -0.111 55.737 55.803 0.075 0.000 0.957 445 Q CB 0.337 29.138 28.738 0.105 0.000 1.131 445 Q HN 0.681 nan 8.270 nan 0.000 0.377 446 M N 0.832 120.467 119.600 0.057 0.000 2.198 446 M HA 0.253 4.734 4.480 0.001 0.000 0.315 446 M C -0.395 175.938 176.300 0.055 0.000 1.134 446 M CA -0.236 55.097 55.300 0.054 0.000 1.171 446 M CB 0.003 32.629 32.600 0.043 0.000 1.413 446 M HN 0.326 nan 8.290 nan 0.000 0.467 447 I N 1.998 122.600 120.570 0.053 0.000 2.281 447 I HA 0.202 4.372 4.170 0.001 0.000 0.293 447 I C -0.194 175.937 176.117 0.023 0.000 1.085 447 I CA 0.483 61.808 61.300 0.043 0.000 1.257 447 I CB 0.448 38.482 38.000 0.056 0.000 1.430 447 I HN 0.618 nan 8.210 nan 0.000 0.489 448 T N 7.087 121.652 114.554 0.018 0.000 2.893 448 T HA 0.460 4.811 4.350 0.001 0.000 0.324 448 T C 0.224 174.922 174.700 -0.003 0.000 1.082 448 T CA -0.395 61.711 62.100 0.009 0.000 0.983 448 T CB 0.355 69.234 68.868 0.018 0.000 1.005 448 T HN 0.249 nan 8.240 nan 0.000 0.475 449 I N 3.584 124.139 120.570 -0.024 0.000 2.752 449 I HA 0.130 4.300 4.170 0.001 0.000 0.287 449 I C 0.655 176.759 176.117 -0.022 0.000 1.188 449 I CA 1.487 62.761 61.300 -0.044 0.000 1.427 449 I CB 0.235 38.185 38.000 -0.085 0.000 1.365 449 I HN 0.844 nan 8.210 nan 0.000 0.585 467 P HA 0.108 nan 4.420 nan 0.000 0.279 467 P C -0.814 176.328 177.300 -0.264 0.000 1.282 467 P CA -0.323 62.640 63.100 -0.229 0.000 0.788 467 P CB 0.685 32.158 31.700 -0.379 0.000 1.139 468 H N -1.132 117.752 119.070 -0.309 0.000 2.458 468 H HA 0.471 5.028 4.556 0.001 0.000 0.330 468 H C -1.135 173.992 175.328 -0.334 0.000 1.111 468 H CA -0.572 55.350 56.048 -0.210 0.000 1.245 468 H CB 0.223 29.947 29.762 -0.064 0.000 1.456 468 H HN 0.100 nan 8.280 nan 0.000 0.488 469 F N 6.374 125.926 119.950 -0.663 0.000 2.350 469 F HA 0.304 4.831 4.527 0.001 0.000 0.365 469 F C -1.974 173.518 175.800 -0.513 0.000 1.122 469 F CA -2.422 55.308 58.000 -0.450 0.000 1.139 469 F CB 0.947 39.733 39.000 -0.356 0.000 1.220 469 F HN 0.538 nan 8.300 nan 0.000 0.499 470 P HA -0.051 nan 4.420 nan 0.000 0.265 470 P C -0.318 177.071 177.300 0.148 0.000 1.187 470 P CA 0.284 63.441 63.100 0.095 0.000 0.766 470 P CB 0.397 32.175 31.700 0.129 0.000 0.820 471 Q N 0.259 120.168 119.800 0.181 0.000 2.437 471 Q HA -0.264 4.076 4.340 0.001 0.000 0.274 471 Q C 0.501 176.607 176.000 0.176 0.000 1.165 471 Q CA 0.660 56.562 55.803 0.165 0.000 0.925 471 Q CB -2.318 26.494 28.738 0.124 0.000 1.327 471 Q HN 0.575 nan 8.270 nan 0.000 0.505 472 F N 1.294 121.272 119.950 0.047 0.000 2.270 472 F HA -0.011 4.517 4.527 0.001 0.000 0.295 472 F C 0.607 176.441 175.800 0.056 0.000 1.087 472 F CA 0.587 58.593 58.000 0.011 0.000 1.365 472 F CB 0.448 39.414 39.000 -0.057 0.000 1.056 472 F HN -0.000 nan 8.300 nan 0.000 0.506 473 D N 0.027 120.528 120.400 0.169 0.000 2.414 473 D HA 0.164 4.804 4.640 0.001 0.000 0.242 473 D C -1.239 175.158 176.300 0.162 0.000 1.129 473 D CA 0.963 55.058 54.000 0.157 0.000 0.885 473 D CB 0.406 41.357 40.800 0.253 0.000 1.198 473 D HN 0.289 nan 8.370 nan 0.000 0.437 474 Y N -0.232 120.075 120.300 0.012 0.000 2.521 474 Y HA 0.395 4.945 4.550 0.001 0.000 0.328 474 Y C -1.702 174.262 175.900 0.108 0.000 1.151 474 Y CA -0.538 57.572 58.100 0.017 0.000 1.054 474 Y CB 1.434 39.850 38.460 -0.073 0.000 1.338 474 Y HN 0.340 nan 8.280 nan 0.000 0.453 475 S N 3.732 119.102 115.700 -0.549 0.000 2.538 475 S HA 0.883 5.354 4.470 0.001 0.000 0.288 475 S C -0.713 173.382 174.600 -0.841 0.000 1.108 475 S CA -0.449 57.497 58.200 -0.422 0.000 0.971 475 S CB 1.611 64.811 63.200 -0.001 0.000 1.041 475 S HN 0.919 nan 8.310 nan 0.000 0.483 476 A N 2.094 124.540 122.820 -0.625 0.000 2.287 476 A HA 0.753 5.074 4.320 0.001 0.000 0.273 476 A C 0.142 177.593 177.584 -0.221 0.000 1.091 476 A CA -0.618 51.195 52.037 -0.374 0.000 0.817 476 A CB 0.303 19.217 19.000 -0.144 0.000 1.069 476 A HN 1.040 nan 8.150 nan 0.000 0.492 477 S N 0.640 116.267 115.700 -0.121 0.000 2.745 477 S HA 0.556 5.026 4.470 0.001 0.000 0.283 477 S C -0.208 174.373 174.600 -0.032 0.000 1.170 477 S CA -0.485 57.675 58.200 -0.067 0.000 1.119 477 S CB 0.853 64.020 63.200 -0.055 0.000 1.035 477 S HN 0.604 nan 8.310 nan 0.000 0.483 478 S N 0.000 115.687 115.700 -0.022 0.000 2.498 478 S HA 0.000 4.471 4.470 0.001 0.000 0.327 478 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 478 S CB 0.000 63.203 63.200 0.005 0.000 0.593 478 S HN 0.000 nan 8.310 nan 0.000 0.517