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 1l19_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.814 176.300 -0.810 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.858 0.000 0.988 1 M CB 0.000 31.646 32.600 -1.591 0.000 1.302 2 N N 2.375 120.726 118.700 -0.582 0.000 2.774 2 N HA 0.503 5.243 4.740 -0.001 0.000 0.264 2 N C -0.036 175.352 175.510 -0.204 0.000 1.415 2 N CA -0.879 52.024 53.050 -0.245 0.000 0.815 2 N CB 0.489 38.949 38.487 -0.045 0.000 1.514 2 N HN 0.614 nan 8.380 nan 0.000 0.523 3 I N -0.300 120.225 120.570 -0.075 0.000 2.248 3 I HA -0.077 4.092 4.170 -0.001 0.000 0.248 3 I C 1.164 177.113 176.117 -0.280 0.000 1.107 3 I CA 1.442 62.629 61.300 -0.188 0.000 1.373 3 I CB -0.543 37.291 38.000 -0.278 0.000 1.055 3 I HN 0.614 nan 8.210 nan 0.000 0.418 4 F N 0.825 120.686 119.950 -0.148 0.000 2.102 4 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 4 F C 2.519 178.351 175.800 0.052 0.000 1.105 4 F CA 1.839 59.784 58.000 -0.093 0.000 1.239 4 F CB -0.696 38.221 39.000 -0.138 0.000 0.991 4 F HN 0.101 nan 8.300 nan 0.000 0.474 5 E N -0.203 120.057 120.200 0.100 0.000 2.106 5 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 5 E C 2.204 178.751 176.600 -0.088 0.000 0.984 5 E CA 1.123 57.517 56.400 -0.009 0.000 0.806 5 E CB -0.236 29.383 29.700 -0.136 0.000 0.750 5 E HN 0.411 nan 8.360 nan 0.000 0.458 6 M N 0.617 120.085 119.600 -0.221 0.000 2.067 6 M HA -0.182 4.297 4.480 -0.001 0.000 0.260 6 M C 2.090 178.317 176.300 -0.121 0.000 1.069 6 M CA 1.522 56.617 55.300 -0.342 0.000 1.117 6 M CB 0.004 32.360 32.600 -0.406 0.000 1.334 6 M HN 0.129 nan 8.290 nan 0.000 0.407 7 L N -0.305 120.873 121.223 -0.075 0.000 2.141 7 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 7 L C 2.575 179.426 176.870 -0.031 0.000 1.094 7 L CA 0.978 55.779 54.840 -0.064 0.000 0.763 7 L CB -0.568 41.380 42.059 -0.185 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.782 121.304 120.500 0.036 0.000 2.115 8 R HA -0.121 4.219 4.340 -0.001 0.000 0.230 8 R C 1.990 178.281 176.300 -0.014 0.000 1.111 8 R CA 1.492 57.562 56.100 -0.050 0.000 0.976 8 R CB -0.407 29.909 30.300 0.027 0.000 0.870 8 R HN 0.280 nan 8.270 nan 0.000 0.445 9 I N 0.328 120.924 120.570 0.043 0.000 2.233 9 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 9 I C 1.373 177.549 176.117 0.098 0.000 1.093 9 I CA 1.424 62.777 61.300 0.090 0.000 1.380 9 I CB -0.252 37.862 38.000 0.192 0.000 1.067 9 I HN 0.175 nan 8.210 nan 0.000 0.413 10 D N 0.367 120.847 120.400 0.133 0.000 2.183 10 D HA -0.124 4.515 4.640 -0.001 0.000 0.203 10 D C 2.065 178.419 176.300 0.090 0.000 0.969 10 D CA 1.050 55.129 54.000 0.132 0.000 0.842 10 D CB -0.003 40.908 40.800 0.185 0.000 0.957 10 D HN 0.321 nan 8.370 nan 0.000 0.484 11 E N -0.148 120.084 120.200 0.053 0.000 2.340 11 E HA 0.231 4.580 4.350 -0.001 0.000 0.198 11 E C 1.335 177.945 176.600 0.016 0.000 0.961 11 E CA 0.507 56.950 56.400 0.071 0.000 0.905 11 E CB 0.740 30.482 29.700 0.070 0.000 0.884 11 E HN 0.182 nan 8.360 nan 0.000 0.491 12 G N 1.506 110.285 108.800 -0.035 0.000 2.782 12 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.228 12 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.228 12 G C -1.024 173.819 174.900 -0.094 0.000 1.372 12 G CA -0.155 44.904 45.100 -0.068 0.000 0.862 12 G HN 0.171 nan 8.290 nan 0.000 0.547 13 L N -0.136 121.028 121.223 -0.099 0.000 2.438 13 L HA 0.891 5.230 4.340 -0.001 0.000 0.270 13 L C -0.118 176.700 176.870 -0.086 0.000 0.972 13 L CA -0.717 54.075 54.840 -0.080 0.000 0.831 13 L CB 1.746 43.765 42.059 -0.067 0.000 1.273 13 L HN 0.794 nan 8.230 nan 0.000 0.405 14 R N 5.582 126.052 120.500 -0.050 0.000 2.538 14 R HA 0.462 4.801 4.340 -0.001 0.000 0.292 14 R C -0.085 176.256 176.300 0.069 0.000 1.008 14 R CA -0.660 55.409 56.100 -0.052 0.000 0.896 14 R CB 1.840 31.975 30.300 -0.275 0.000 1.187 14 R HN 0.738 nan 8.270 nan 0.000 0.440 15 L N 1.378 122.630 121.223 0.047 0.000 2.592 15 L HA 0.180 4.519 4.340 -0.001 0.000 0.227 15 L C 0.472 177.389 176.870 0.078 0.000 1.127 15 L CA 0.460 55.335 54.840 0.059 0.000 0.884 15 L CB -0.141 41.937 42.059 0.031 0.000 1.065 15 L HN 0.316 nan 8.230 nan 0.000 0.457 16 K N 0.614 121.080 120.400 0.109 0.000 2.318 16 K HA 0.451 4.770 4.320 -0.001 0.000 0.249 16 K C -0.302 176.415 176.600 0.194 0.000 0.942 16 K CA -0.611 55.744 56.287 0.113 0.000 0.808 16 K CB 1.576 34.127 32.500 0.084 0.000 1.189 16 K HN -0.135 nan 8.250 nan 0.000 0.428 17 I N 5.092 125.744 120.570 0.137 0.000 2.845 17 I HA -0.047 4.122 4.170 -0.001 0.000 0.296 17 I C -0.143 176.125 176.117 0.252 0.000 1.216 17 I CA 0.637 62.020 61.300 0.137 0.000 1.438 17 I CB -0.186 37.825 38.000 0.018 0.000 1.342 17 I HN 0.648 nan 8.210 nan 0.000 0.577 18 Y N 4.531 124.929 120.300 0.164 0.000 2.677 18 Y HA 0.646 5.195 4.550 -0.002 0.000 0.334 18 Y C -1.178 174.839 175.900 0.194 0.000 1.154 18 Y CA -1.541 56.654 58.100 0.159 0.000 1.070 18 Y CB 1.019 39.536 38.460 0.094 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.475 19 K N 2.255 122.765 120.400 0.183 0.000 2.185 19 K HA 0.206 4.525 4.320 -0.001 0.000 0.269 19 K C -0.919 175.729 176.600 0.081 0.000 0.987 19 K CA -0.867 55.413 56.287 -0.012 0.000 0.865 19 K CB 1.178 33.637 32.500 -0.069 0.000 1.090 19 K HN 0.833 nan 8.250 nan 0.000 0.450 20 D N 0.785 121.158 120.400 -0.045 0.000 2.398 20 D HA -0.073 4.566 4.640 -0.001 0.000 0.264 20 D C 1.146 177.467 176.300 0.035 0.000 1.263 20 D CA -0.134 53.914 54.000 0.080 0.000 1.037 20 D CB 0.147 40.980 40.800 0.055 0.000 1.101 20 D HN 0.572 nan 8.370 nan 0.000 0.551 21 T N -2.761 111.824 114.554 0.050 0.000 2.881 21 T HA -0.153 4.196 4.350 -0.001 0.000 0.270 21 T C 1.147 175.798 174.700 -0.082 0.000 1.068 21 T CA 0.982 63.084 62.100 0.003 0.000 1.131 21 T CB -0.272 68.612 68.868 0.027 0.000 0.871 21 T HN 0.422 nan 8.240 nan 0.000 0.479 22 E N 1.034 121.137 120.200 -0.161 0.000 2.489 22 E HA 0.219 4.568 4.350 -0.001 0.000 0.193 22 E C 1.632 177.880 176.600 -0.587 0.000 1.057 22 E CA 0.583 56.763 56.400 -0.366 0.000 0.866 22 E CB 0.000 29.410 29.700 -0.483 0.000 0.916 22 E HN 0.780 nan 8.360 nan 0.000 0.500 23 G N 1.035 109.585 108.800 -0.416 0.000 2.141 23 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.231 23 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.231 23 G C -0.090 174.566 174.900 -0.407 0.000 0.984 23 G CA -0.054 44.822 45.100 -0.373 0.000 0.660 23 G HN 0.285 nan 8.290 nan 0.000 0.525 24 Y N -0.652 119.530 120.300 -0.197 0.000 2.320 24 Y HA 0.562 5.111 4.550 -0.002 0.000 0.324 24 Y C 0.965 176.708 175.900 -0.262 0.000 1.190 24 Y CA -1.369 56.583 58.100 -0.246 0.000 1.215 24 Y CB 0.820 39.200 38.460 -0.133 0.000 1.221 24 Y HN 0.152 nan 8.280 nan 0.000 0.486 25 Y N 1.848 122.197 120.300 0.083 0.000 2.605 25 Y HA 0.124 4.673 4.550 -0.002 0.000 0.336 25 Y C 0.375 176.191 175.900 -0.140 0.000 1.111 25 Y CA 0.163 58.230 58.100 -0.055 0.000 1.422 25 Y CB 0.300 38.749 38.460 -0.019 0.000 1.193 25 Y HN 0.536 nan 8.280 nan 0.000 0.526 26 T N 4.831 119.283 114.554 -0.169 0.000 2.883 26 T HA 0.691 5.040 4.350 -0.001 0.000 0.296 26 T C -1.199 173.316 174.700 -0.309 0.000 1.117 26 T CA -0.749 61.156 62.100 -0.326 0.000 1.006 26 T CB 2.225 70.730 68.868 -0.606 0.000 1.191 26 T HN 0.516 nan 8.240 nan 0.000 0.508 27 I N -0.494 120.074 120.570 -0.003 0.000 3.093 27 I HA 0.567 4.736 4.170 -0.001 0.000 0.308 27 I C 0.571 176.865 176.117 0.295 0.000 1.303 27 I CA 0.286 61.710 61.300 0.208 0.000 0.975 27 I CB 1.624 39.711 38.000 0.146 0.000 1.286 27 I HN 0.915 nan 8.210 nan 0.000 0.459 28 G N 4.588 113.546 108.800 0.265 0.000 2.556 28 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.283 28 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.283 28 G C -0.096 174.893 174.900 0.147 0.000 1.177 28 G CA 0.379 45.578 45.100 0.165 0.000 0.978 28 G HN 0.734 nan 8.290 nan 0.000 0.554 29 I N 2.722 123.330 120.570 0.064 0.000 2.243 29 I HA 0.476 4.646 4.170 -0.001 0.000 0.289 29 I C 1.416 177.642 176.117 0.181 0.000 1.140 29 I CA 0.932 62.185 61.300 -0.079 0.000 1.289 29 I CB 0.247 37.842 38.000 -0.675 0.000 1.498 29 I HN 1.776 nan 8.210 nan 0.000 0.561 30 G N 2.805 111.785 108.800 0.300 0.000 2.198 30 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.260 30 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.260 30 G C 0.184 175.229 174.900 0.241 0.000 1.025 30 G CA 0.018 45.333 45.100 0.358 0.000 0.769 30 G HN 0.733 nan 8.290 nan 0.000 0.507 31 H N -0.334 118.821 119.070 0.143 0.000 2.911 31 H HA 0.522 5.077 4.556 -0.001 0.000 0.273 31 H C 0.718 176.043 175.328 -0.005 0.000 1.157 31 H CA -0.787 55.293 56.048 0.053 0.000 1.402 31 H CB 0.355 30.169 29.762 0.087 0.000 1.463 31 H HN 0.378 nan 8.280 nan 0.000 0.475 32 L N 5.508 126.492 121.223 -0.398 0.000 2.499 32 L HA 0.045 4.384 4.340 -0.001 0.000 0.273 32 L C -0.122 176.586 176.870 -0.270 0.000 1.195 32 L CA 0.492 55.172 54.840 -0.266 0.000 0.882 32 L CB 0.311 42.230 42.059 -0.233 0.000 1.133 32 L HN 0.854 nan 8.230 nan 0.000 0.483 33 L N 2.955 124.132 121.223 -0.076 0.000 2.200 33 L HA 0.255 4.594 4.340 -0.001 0.000 0.200 33 L C 0.813 177.665 176.870 -0.030 0.000 1.072 33 L CA 0.754 55.595 54.840 0.001 0.000 0.787 33 L CB -0.066 42.035 42.059 0.069 0.000 0.957 33 L HN 0.791 nan 8.230 nan 0.000 0.459 34 T N -1.750 112.790 114.554 -0.024 0.000 2.886 34 T HA 0.214 4.563 4.350 -0.001 0.000 0.330 34 T C -0.360 174.251 174.700 -0.149 0.000 1.488 34 T CA -0.658 61.406 62.100 -0.060 0.000 1.054 34 T CB 1.557 70.438 68.868 0.020 0.000 1.348 34 T HN -0.000 nan 8.240 nan 0.000 0.489 35 K N 1.289 121.510 120.400 -0.298 0.000 2.444 35 K HA 0.166 4.485 4.320 -0.001 0.000 0.193 35 K C 0.922 177.442 176.600 -0.133 0.000 1.024 35 K CA -0.063 55.882 56.287 -0.570 0.000 1.077 35 K CB 0.300 32.337 32.500 -0.771 0.000 0.833 35 K HN 0.490 nan 8.250 nan 0.000 0.517 36 S N 1.909 117.600 115.700 -0.014 0.000 2.564 36 S HA 0.116 4.585 4.470 -0.001 0.000 0.278 36 S C -1.744 172.961 174.600 0.175 0.000 1.333 36 S CA -1.364 56.880 58.200 0.072 0.000 1.048 36 S CB 0.840 64.075 63.200 0.058 0.000 0.900 36 S HN -0.076 nan 8.310 nan 0.000 0.505 37 P HA 0.078 nan 4.420 nan 0.000 0.233 37 P C -0.230 177.249 177.300 0.298 0.000 1.167 37 P CA 0.498 63.699 63.100 0.168 0.000 0.770 37 P CB -0.225 31.532 31.700 0.095 0.000 0.837 38 D N 0.038 120.574 120.400 0.228 0.000 2.336 38 D HA 0.043 4.682 4.640 -0.001 0.000 0.249 38 D C 1.158 177.497 176.300 0.064 0.000 1.213 38 D CA -0.347 53.743 54.000 0.150 0.000 0.870 38 D CB 0.334 41.175 40.800 0.067 0.000 1.076 38 D HN -0.244 nan 8.370 nan 0.000 0.483 39 L N 4.681 125.873 121.223 -0.051 0.000 2.263 39 L HA -0.149 4.190 4.340 -0.001 0.000 0.216 39 L C 1.322 178.030 176.870 -0.270 0.000 1.111 39 L CA 1.671 56.243 54.840 -0.446 0.000 0.773 39 L CB -0.445 41.442 42.059 -0.286 0.000 0.906 39 L HN 0.459 nan 8.230 nan 0.000 0.439 40 N N -0.106 118.523 118.700 -0.118 0.000 2.207 40 N HA -0.039 4.700 4.740 -0.001 0.000 0.182 40 N C 1.847 177.316 175.510 -0.068 0.000 1.020 40 N CA 1.321 54.323 53.050 -0.080 0.000 0.858 40 N CB -0.250 38.214 38.487 -0.038 0.000 0.991 40 N HN 0.508 nan 8.380 nan 0.000 0.427 41 A N 1.210 124.003 122.820 -0.044 0.000 1.940 41 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 41 A C 2.358 179.916 177.584 -0.042 0.000 1.176 41 A CA 1.863 53.887 52.037 -0.022 0.000 0.631 41 A CB -0.642 18.365 19.000 0.012 0.000 0.814 41 A HN 0.317 nan 8.150 nan 0.000 0.446 42 A N -0.229 122.528 122.820 -0.104 0.000 1.898 42 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 42 A C 2.096 179.615 177.584 -0.108 0.000 1.181 42 A CA 1.850 53.807 52.037 -0.133 0.000 0.620 42 A CB -0.399 18.366 19.000 -0.391 0.000 0.819 42 A HN 0.518 nan 8.150 nan 0.000 0.442 43 K N -0.347 119.976 120.400 -0.129 0.000 2.148 43 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 43 K C 2.410 178.984 176.600 -0.045 0.000 1.050 43 K CA 1.286 57.524 56.287 -0.082 0.000 0.942 43 K CB -0.152 32.299 32.500 -0.082 0.000 0.724 43 K HN 0.468 nan 8.250 nan 0.000 0.446 44 S N 0.759 116.436 115.700 -0.040 0.000 2.371 44 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 44 S C 1.797 176.391 174.600 -0.011 0.000 1.029 44 S CA 1.024 59.211 58.200 -0.022 0.000 0.978 44 S CB -0.065 63.123 63.200 -0.019 0.000 0.833 44 S HN 0.176 nan 8.310 nan 0.000 0.466 45 E N 0.981 121.177 120.200 -0.007 0.000 2.077 45 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 45 E C 2.086 178.699 176.600 0.021 0.000 0.989 45 E CA 0.915 57.322 56.400 0.012 0.000 0.800 45 E CB -0.656 29.056 29.700 0.019 0.000 0.746 45 E HN 0.492 nan 8.360 nan 0.000 0.452 46 L N 1.938 123.168 121.223 0.012 0.000 1.989 46 L HA -0.200 4.139 4.340 -0.001 0.000 0.211 46 L C 1.585 178.455 176.870 -0.001 0.000 1.071 46 L CA 2.012 56.859 54.840 0.011 0.000 0.749 46 L CB -0.536 41.524 42.059 0.002 0.000 0.890 46 L HN -0.078 nan 8.230 nan 0.000 0.431 47 D N -0.450 119.947 120.400 -0.006 0.000 2.144 47 D HA -0.225 4.414 4.640 -0.001 0.000 0.199 47 D C 2.142 178.439 176.300 -0.004 0.000 0.984 47 D CA 1.419 55.415 54.000 -0.007 0.000 0.834 47 D CB -0.097 40.698 40.800 -0.009 0.000 0.955 47 D HN 0.448 nan 8.370 nan 0.000 0.465 48 K N 0.597 120.997 120.400 -0.000 0.000 2.057 48 K HA -0.055 4.264 4.320 -0.001 0.000 0.206 48 K C 1.952 178.554 176.600 0.003 0.000 1.050 48 K CA 1.247 57.535 56.287 0.003 0.000 0.935 48 K CB -0.006 32.498 32.500 0.006 0.000 0.715 48 K HN 0.021 nan 8.250 nan 0.000 0.439 49 A N 0.968 123.790 122.820 0.004 0.000 1.930 49 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 49 A C 1.924 179.491 177.584 -0.029 0.000 1.175 49 A CA 1.088 53.119 52.037 -0.010 0.000 0.627 49 A CB -0.248 18.740 19.000 -0.019 0.000 0.815 49 A HN 0.308 nan 8.150 nan 0.000 0.443 50 I N -1.700 118.856 120.570 -0.024 0.000 3.035 50 I HA 0.135 4.304 4.170 -0.001 0.000 0.271 50 I C 1.793 177.903 176.117 -0.012 0.000 1.190 50 I CA 1.327 62.614 61.300 -0.022 0.000 1.472 50 I CB -1.263 36.726 38.000 -0.019 0.000 1.116 50 I HN 0.516 nan 8.210 nan 0.000 0.443 51 G N 2.661 111.456 108.800 -0.008 0.000 2.132 51 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.228 51 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.228 51 G C 0.396 175.293 174.900 -0.004 0.000 1.000 51 G CA 0.442 45.539 45.100 -0.005 0.000 0.693 51 G HN 0.585 nan 8.290 nan 0.000 0.515 52 R N -1.751 118.746 120.500 -0.005 0.000 2.752 52 R HA 0.584 4.923 4.340 -0.001 0.000 0.271 52 R C -1.236 175.061 176.300 -0.005 0.000 1.026 52 R CA -0.980 55.118 56.100 -0.004 0.000 0.901 52 R CB 0.319 30.616 30.300 -0.003 0.000 1.243 52 R HN -0.007 nan 8.270 nan 0.000 0.463 53 N N 0.071 118.768 118.700 -0.005 0.000 2.415 53 N HA 0.213 4.952 4.740 -0.001 0.000 0.246 53 N C -0.285 175.222 175.510 -0.005 0.000 1.078 53 N CA -0.310 52.737 53.050 -0.006 0.000 0.942 53 N CB 0.852 39.335 38.487 -0.005 0.000 1.140 53 N HN 0.532 nan 8.380 nan 0.000 0.501 54 C N 1.397 120.694 119.300 -0.006 0.000 2.674 54 C HA 0.249 4.708 4.460 -0.001 0.000 0.276 54 C C 1.054 176.041 174.990 -0.004 0.000 1.300 54 C CA -0.371 58.645 59.018 -0.004 0.000 1.732 54 C CB -1.436 26.303 27.740 -0.002 0.000 2.076 54 C HN 0.949 nan 8.230 nan 0.000 0.548 55 N N 0.243 118.937 118.700 -0.009 0.000 2.740 55 N HA -0.133 4.607 4.740 -0.001 0.000 0.248 55 N C 0.733 176.237 175.510 -0.010 0.000 1.062 55 N CA 1.380 54.423 53.050 -0.011 0.000 0.704 55 N CB -1.329 37.154 38.487 -0.007 0.000 0.968 55 N HN 0.920 nan 8.380 nan 0.000 0.547 56 G N -2.592 106.200 108.800 -0.014 0.000 2.168 56 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.263 56 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.263 56 G C -0.032 174.876 174.900 0.014 0.000 0.977 56 G CA 0.556 45.650 45.100 -0.010 0.000 0.659 56 G HN 0.989 nan 8.290 nan 0.000 0.533 57 V N 1.436 121.358 119.914 0.014 0.000 2.841 57 V HA 0.796 4.915 4.120 -0.001 0.000 0.310 57 V C 0.344 176.450 176.094 0.020 0.000 1.090 57 V CA -0.402 61.912 62.300 0.024 0.000 0.930 57 V CB 2.094 33.928 31.823 0.019 0.000 1.014 57 V HN 0.775 nan 8.190 nan 0.000 0.425 58 I N 0.700 121.286 120.570 0.027 0.000 3.145 58 I HA 0.880 5.050 4.170 -0.001 0.000 0.313 58 I C 0.155 176.285 176.117 0.021 0.000 1.122 58 I CA -0.580 60.733 61.300 0.021 0.000 0.987 58 I CB 2.601 40.614 38.000 0.022 0.000 1.236 58 I HN 0.679 nan 8.210 nan 0.000 0.453 59 T N -0.610 113.953 114.554 0.016 0.000 2.881 59 T HA 0.310 4.659 4.350 -0.001 0.000 0.278 59 T C 0.791 175.501 174.700 0.018 0.000 0.982 59 T CA -0.450 61.659 62.100 0.014 0.000 0.989 59 T CB 1.754 70.628 68.868 0.010 0.000 1.058 59 T HN 0.891 nan 8.240 nan 0.000 0.529 60 K N 0.339 120.748 120.400 0.015 0.000 2.032 60 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 60 K C 1.673 178.288 176.600 0.026 0.000 1.048 60 K CA 2.148 58.446 56.287 0.018 0.000 0.927 60 K CB -0.476 32.031 32.500 0.011 0.000 0.712 60 K HN 0.716 nan 8.250 nan 0.000 0.441 61 D N 0.188 120.599 120.400 0.019 0.000 2.123 61 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 61 D C 1.666 177.983 176.300 0.028 0.000 0.992 61 D CA 1.518 55.530 54.000 0.020 0.000 0.833 61 D CB 0.111 40.917 40.800 0.010 0.000 0.954 61 D HN 0.334 nan 8.370 nan 0.000 0.455 62 E N 0.086 120.299 120.200 0.022 0.000 2.077 62 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 62 E C 2.128 178.746 176.600 0.031 0.000 0.989 62 E CA 0.897 57.307 56.400 0.018 0.000 0.800 62 E CB -0.088 29.617 29.700 0.008 0.000 0.746 62 E HN 0.261 nan 8.360 nan 0.000 0.452 63 A N 1.316 124.163 122.820 0.044 0.000 1.902 63 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 63 A C 1.915 179.575 177.584 0.126 0.000 1.181 63 A CA 1.516 53.593 52.037 0.067 0.000 0.623 63 A CB -0.373 18.658 19.000 0.052 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 E N -0.664 119.611 120.200 0.125 0.000 2.150 64 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 64 E C 2.044 178.758 176.600 0.191 0.000 0.985 64 E CA 1.214 57.733 56.400 0.199 0.000 0.814 64 E CB -0.054 29.721 29.700 0.125 0.000 0.752 64 E HN 0.679 nan 8.360 nan 0.000 0.466 65 K N 0.981 121.448 120.400 0.111 0.000 2.025 65 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 65 K C 2.047 178.714 176.600 0.112 0.000 1.049 65 K CA 0.920 57.257 56.287 0.083 0.000 0.933 65 K CB -0.051 32.472 32.500 0.039 0.000 0.714 65 K HN 0.059 nan 8.250 nan 0.000 0.438 66 L N 0.321 121.599 121.223 0.091 0.000 2.042 66 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 66 L C 2.443 179.483 176.870 0.283 0.000 1.076 66 L CA 1.582 56.462 54.840 0.067 0.000 0.749 66 L CB -0.517 41.478 42.059 -0.108 0.000 0.893 66 L HN 0.285 nan 8.230 nan 0.000 0.432 67 F N 1.016 121.071 119.950 0.175 0.000 2.095 67 F HA -0.290 4.236 4.527 -0.001 0.000 0.298 67 F C 2.262 178.263 175.800 0.335 0.000 1.104 67 F CA 1.768 59.942 58.000 0.289 0.000 1.232 67 F CB -0.086 39.071 39.000 0.263 0.000 0.987 67 F HN 0.171 nan 8.300 nan 0.000 0.475 68 N N -0.158 118.711 118.700 0.282 0.000 2.104 68 N HA -0.251 4.488 4.740 -0.001 0.000 0.190 68 N C 1.653 177.260 175.510 0.162 0.000 1.024 68 N CA 1.599 54.764 53.050 0.191 0.000 0.853 68 N CB -0.206 38.333 38.487 0.085 0.000 1.008 68 N HN 0.466 nan 8.380 nan 0.000 0.424 69 Q N 0.450 120.342 119.800 0.155 0.000 2.084 69 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 69 Q C 1.113 177.199 176.000 0.144 0.000 0.978 69 Q CA 1.144 57.021 55.803 0.124 0.000 0.844 69 Q CB 0.038 28.838 28.738 0.103 0.000 0.898 69 Q HN 0.397 nan 8.270 nan 0.000 0.426 70 D N -0.039 120.499 120.400 0.230 0.000 2.144 70 D HA -0.113 4.526 4.640 -0.001 0.000 0.199 70 D C 1.978 178.419 176.300 0.234 0.000 0.984 70 D CA 0.867 55.011 54.000 0.240 0.000 0.834 70 D CB -0.121 40.881 40.800 0.337 0.000 0.955 70 D HN 0.055 nan 8.370 nan 0.000 0.465 71 V N 0.961 120.985 119.914 0.184 0.000 2.307 71 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 71 V C 2.132 178.219 176.094 -0.012 0.000 1.045 71 V CA 1.818 64.107 62.300 -0.019 0.000 1.024 71 V CB -0.479 31.017 31.823 -0.546 0.000 0.651 71 V HN 0.083 nan 8.190 nan 0.000 0.449 72 D N 0.337 120.754 120.400 0.029 0.000 2.092 72 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 72 D C 2.115 178.423 176.300 0.013 0.000 0.994 72 D CA 1.705 55.722 54.000 0.028 0.000 0.828 72 D CB -0.186 40.645 40.800 0.052 0.000 0.963 72 D HN 0.368 nan 8.370 nan 0.000 0.450 73 A N 0.244 123.082 122.820 0.029 0.000 1.933 73 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 73 A C 2.321 179.901 177.584 -0.006 0.000 1.175 73 A CA 2.099 54.142 52.037 0.011 0.000 0.628 73 A CB -0.986 18.026 19.000 0.019 0.000 0.814 73 A HN 0.338 nan 8.150 nan 0.000 0.444 74 A N -0.465 122.365 122.820 0.017 0.000 1.877 74 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 74 A C 2.232 179.790 177.584 -0.042 0.000 1.186 74 A CA 1.786 53.831 52.037 0.013 0.000 0.620 74 A CB -1.038 18.023 19.000 0.102 0.000 0.822 74 A HN 0.387 nan 8.150 nan 0.000 0.443 75 V N 0.092 119.970 119.914 -0.059 0.000 2.287 75 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 75 V C 2.667 178.661 176.094 -0.167 0.000 1.053 75 V CA 2.421 64.639 62.300 -0.137 0.000 1.027 75 V CB -0.850 30.913 31.823 -0.099 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N -0.074 120.369 120.500 -0.096 0.000 2.096 76 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 76 R C 2.461 178.712 176.300 -0.081 0.000 1.127 76 R CA 1.396 57.448 56.100 -0.079 0.000 0.968 76 R CB -0.801 29.474 30.300 -0.042 0.000 0.861 76 R HN 0.618 nan 8.270 nan 0.000 0.440 77 G N 1.085 109.842 108.800 -0.072 0.000 2.418 77 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 77 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 77 G C 1.435 176.286 174.900 -0.083 0.000 1.158 77 G CA 0.545 45.607 45.100 -0.064 0.000 0.771 77 G HN 0.163 nan 8.290 nan 0.000 0.545 78 I N 0.472 120.967 120.570 -0.125 0.000 2.226 78 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 78 I C 2.625 178.645 176.117 -0.161 0.000 1.100 78 I CA 0.778 61.985 61.300 -0.154 0.000 1.374 78 I CB -0.147 37.687 38.000 -0.277 0.000 1.057 78 I HN 0.124 nan 8.210 nan 0.000 0.413 79 L N -0.129 120.973 121.223 -0.202 0.000 2.191 79 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 79 L C 2.378 179.202 176.870 -0.075 0.000 1.103 79 L CA 1.141 55.891 54.840 -0.150 0.000 0.769 79 L CB -0.498 41.470 42.059 -0.151 0.000 0.908 79 L HN 0.170 nan 8.230 nan 0.000 0.438 80 R N -0.651 119.810 120.500 -0.065 0.000 2.300 80 R HA 0.067 4.406 4.340 -0.001 0.000 0.199 80 R C 0.617 176.899 176.300 -0.030 0.000 0.920 80 R CA -0.152 55.925 56.100 -0.039 0.000 1.046 80 R CB 0.070 30.349 30.300 -0.035 0.000 0.984 80 R HN 0.227 nan 8.270 nan 0.000 0.493 81 N N 0.525 119.205 118.700 -0.034 0.000 2.434 81 N HA 0.089 4.829 4.740 -0.001 0.000 0.272 81 N C 0.349 175.854 175.510 -0.009 0.000 1.040 81 N CA 0.076 53.114 53.050 -0.021 0.000 0.956 81 N CB 1.777 40.250 38.487 -0.023 0.000 1.108 81 N HN 0.020 nan 8.380 nan 0.000 0.481 82 A N 4.129 126.947 122.820 -0.003 0.000 2.067 82 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 82 A C 1.875 179.464 177.584 0.009 0.000 1.158 82 A CA 1.334 53.373 52.037 0.003 0.000 0.661 82 A CB 0.035 19.036 19.000 0.002 0.000 0.801 82 A HN 0.714 nan 8.150 nan 0.000 0.452 83 K N -0.734 119.672 120.400 0.010 0.000 2.211 83 K HA 0.289 4.608 4.320 -0.001 0.000 0.201 83 K C 1.629 178.243 176.600 0.024 0.000 1.052 83 K CA 0.482 56.779 56.287 0.016 0.000 0.973 83 K CB -0.069 32.441 32.500 0.016 0.000 0.766 83 K HN 0.444 nan 8.250 nan 0.000 0.466 84 L N 0.370 121.605 121.223 0.021 0.000 2.168 84 L HA 0.018 4.357 4.340 -0.001 0.000 0.203 84 L C 2.344 179.253 176.870 0.066 0.000 1.078 84 L CA 0.772 55.633 54.840 0.036 0.000 0.780 84 L CB -0.307 41.760 42.059 0.013 0.000 0.939 84 L HN 0.088 nan 8.230 nan 0.000 0.451 85 K N 0.709 121.131 120.400 0.037 0.000 2.034 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 85 K C -0.554 176.110 176.600 0.107 0.000 1.051 85 K CA 2.006 58.326 56.287 0.055 0.000 0.931 85 K CB -0.839 31.671 32.500 0.017 0.000 0.715 85 K HN 0.178 nan 8.250 nan 0.000 0.446 86 P HA -0.113 nan 4.420 nan 0.000 0.217 86 P C 1.482 178.834 177.300 0.086 0.000 1.150 86 P CA 1.010 64.152 63.100 0.069 0.000 0.832 86 P CB -0.020 31.704 31.700 0.041 0.000 0.787 87 V N -1.067 118.904 119.914 0.095 0.000 2.307 87 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 87 V C 2.482 178.662 176.094 0.144 0.000 1.045 87 V CA 1.705 64.065 62.300 0.100 0.000 1.024 87 V CB -1.612 30.262 31.823 0.084 0.000 0.651 87 V HN -0.016 nan 8.190 nan 0.000 0.449 88 Y N 1.564 121.894 120.300 0.049 0.000 2.114 88 Y HA -0.296 4.252 4.550 -0.003 0.000 0.282 88 Y C 2.446 178.375 175.900 0.049 0.000 1.165 88 Y CA 2.211 60.343 58.100 0.053 0.000 1.148 88 Y CB -0.304 38.177 38.460 0.035 0.000 0.972 88 Y HN 0.305 nan 8.280 nan 0.000 0.504 89 D N -0.791 119.745 120.400 0.227 0.000 2.178 89 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 89 D C 2.368 178.696 176.300 0.046 0.000 0.980 89 D CA 1.624 55.700 54.000 0.127 0.000 0.842 89 D CB -0.475 40.397 40.800 0.120 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 S N -0.524 115.208 115.700 0.052 0.000 2.489 90 S HA 0.004 4.473 4.470 -0.001 0.000 0.228 90 S C 1.061 175.693 174.600 0.055 0.000 0.995 90 S CA -0.077 58.152 58.200 0.049 0.000 0.934 90 S CB -0.163 63.069 63.200 0.055 0.000 0.771 90 S HN 0.095 nan 8.310 nan 0.000 0.522 91 L N 2.946 124.175 121.223 0.011 0.000 2.421 91 L HA 0.358 4.698 4.340 -0.001 0.000 0.263 91 L C 0.650 177.476 176.870 -0.072 0.000 1.122 91 L CA -0.897 53.949 54.840 0.009 0.000 0.804 91 L CB 0.483 42.521 42.059 -0.035 0.000 1.150 91 L HN 0.390 nan 8.230 nan 0.000 0.457 92 D N 1.046 121.406 120.400 -0.067 0.000 2.398 92 D HA 0.082 4.722 4.640 -0.001 0.000 0.247 92 D C 0.774 176.974 176.300 -0.167 0.000 1.227 92 D CA -0.112 53.826 54.000 -0.104 0.000 0.980 92 D CB 1.325 42.060 40.800 -0.108 0.000 1.106 92 D HN 0.569 nan 8.370 nan 0.000 0.493 93 A N 0.612 123.349 122.820 -0.137 0.000 1.908 93 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 93 A C 2.383 179.859 177.584 -0.180 0.000 1.181 93 A CA 1.619 53.578 52.037 -0.129 0.000 0.627 93 A CB -0.917 18.055 19.000 -0.046 0.000 0.818 93 A HN 0.439 nan 8.150 nan 0.000 0.445 94 V N -0.133 119.616 119.914 -0.276 0.000 2.307 94 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 94 V C 2.604 178.380 176.094 -0.531 0.000 1.045 94 V CA 2.153 64.134 62.300 -0.530 0.000 1.024 94 V CB -0.810 30.560 31.823 -0.756 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.271 119.982 120.500 -0.412 0.000 2.120 95 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 95 R C 2.519 178.681 176.300 -0.230 0.000 1.123 95 R CA 1.270 57.173 56.100 -0.328 0.000 0.975 95 R CB -0.349 29.837 30.300 -0.191 0.000 0.866 95 R HN 0.463 nan 8.270 nan 0.000 0.446 96 R N -0.070 120.285 120.500 -0.243 0.000 2.105 96 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 96 R C 2.374 178.612 176.300 -0.104 0.000 1.135 96 R CA 1.605 57.544 56.100 -0.268 0.000 0.967 96 R CB -0.428 29.566 30.300 -0.511 0.000 0.861 96 R HN 0.277 nan 8.270 nan 0.000 0.442 97 C N -0.208 119.000 119.300 -0.154 0.000 2.425 97 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 97 C C 2.885 177.772 174.990 -0.171 0.000 1.280 97 C CA 0.686 59.647 59.018 -0.096 0.000 1.744 97 C CB -0.945 26.794 27.740 -0.000 0.000 1.989 97 C HN 0.598 nan 8.230 nan 0.000 0.491 98 A N 0.004 122.593 122.820 -0.385 0.000 1.902 98 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 98 A C 2.033 179.422 177.584 -0.326 0.000 1.181 98 A CA 1.606 53.285 52.037 -0.597 0.000 0.623 98 A CB -0.580 17.541 19.000 -1.465 0.000 0.818 98 A HN 0.501 nan 8.150 nan 0.000 0.443 99 L N -0.134 121.057 121.223 -0.053 0.000 2.093 99 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 99 L C 2.215 179.153 176.870 0.113 0.000 1.085 99 L CA 1.484 56.454 54.840 0.217 0.000 0.755 99 L CB -0.330 41.923 42.059 0.323 0.000 0.904 99 L HN 0.434 nan 8.230 nan 0.000 0.435 100 I N -0.382 120.247 120.570 0.098 0.000 2.226 100 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 100 I C 2.359 178.517 176.117 0.068 0.000 1.100 100 I CA 1.340 62.688 61.300 0.079 0.000 1.374 100 I CB -0.612 37.421 38.000 0.055 0.000 1.057 100 I HN 0.440 nan 8.210 nan 0.000 0.413 101 N N 1.499 120.214 118.700 0.024 0.000 2.069 101 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 101 N C 1.972 177.553 175.510 0.119 0.000 1.031 101 N CA 1.839 54.921 53.050 0.054 0.000 0.852 101 N CB -0.132 38.373 38.487 0.031 0.000 1.018 101 N HN 0.274 nan 8.380 nan 0.000 0.423 102 M N 0.016 119.636 119.600 0.035 0.000 2.108 102 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 102 M C 2.240 178.494 176.300 -0.076 0.000 1.066 102 M CA 1.198 56.432 55.300 -0.111 0.000 1.107 102 M CB -0.244 32.167 32.600 -0.315 0.000 1.356 102 M HN -0.042 nan 8.290 nan 0.000 0.406 103 V N -0.234 119.675 119.914 -0.009 0.000 2.427 103 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 103 V C 2.103 178.237 176.094 0.066 0.000 1.051 103 V CA 1.773 64.074 62.300 0.003 0.000 1.048 103 V CB -0.769 31.060 31.823 0.009 0.000 0.666 103 V HN 0.370 nan 8.190 nan 0.000 0.456 104 F N 0.580 120.522 119.950 -0.013 0.000 2.134 104 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 104 F C 2.551 178.375 175.800 0.040 0.000 1.097 104 F CA 2.337 60.351 58.000 0.024 0.000 1.264 104 F CB -0.142 38.891 39.000 0.054 0.000 1.001 104 F HN 0.111 nan 8.300 nan 0.000 0.479 105 Q N -0.035 119.942 119.800 0.296 0.000 2.049 105 Q HA -0.167 4.172 4.340 -0.001 0.000 0.198 105 Q C 2.006 178.054 176.000 0.080 0.000 0.971 105 Q CA 1.859 57.794 55.803 0.220 0.000 0.833 105 Q CB -0.074 28.823 28.738 0.265 0.000 0.896 105 Q HN 0.620 nan 8.270 nan 0.000 0.434 106 M N -2.150 117.457 119.600 0.011 0.000 2.313 106 M HA 0.367 4.846 4.480 -0.001 0.000 0.273 106 M C 0.329 176.609 176.300 -0.033 0.000 1.049 106 M CA 0.566 55.857 55.300 -0.015 0.000 1.004 106 M CB 1.210 33.776 32.600 -0.057 0.000 1.461 106 M HN 0.108 nan 8.290 nan 0.000 0.514 107 G N 1.930 110.699 108.800 -0.052 0.000 2.731 107 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.686 107 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.686 107 G C -0.066 174.806 174.900 -0.047 0.000 1.395 107 G CA 0.122 45.189 45.100 -0.055 0.000 0.870 107 G HN 0.595 nan 8.290 nan 0.000 0.591 108 E N -0.303 119.873 120.200 -0.041 0.000 2.070 108 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 108 E C 2.692 179.280 176.600 -0.019 0.000 1.004 108 E CA 2.224 58.604 56.400 -0.034 0.000 0.805 108 E CB -0.179 29.502 29.700 -0.032 0.000 0.744 108 E HN 0.671 nan 8.360 nan 0.000 0.451 109 T N -0.373 114.175 114.554 -0.011 0.000 2.684 109 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 109 T C 1.735 176.455 174.700 0.032 0.000 1.036 109 T CA 1.235 63.340 62.100 0.008 0.000 1.148 109 T CB -0.658 68.213 68.868 0.004 0.000 0.863 109 T HN 0.392 nan 8.240 nan 0.000 0.436 110 G N 0.977 109.795 108.800 0.031 0.000 2.418 110 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 110 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 110 G C 1.700 176.666 174.900 0.110 0.000 1.158 110 G CA 0.896 46.045 45.100 0.082 0.000 0.771 110 G HN 0.450 nan 8.290 nan 0.000 0.545 111 V N 1.511 121.399 119.914 -0.043 0.000 2.427 111 V HA -0.058 4.061 4.120 -0.001 0.000 0.248 111 V C 3.283 179.389 176.094 0.020 0.000 1.051 111 V CA 1.734 63.935 62.300 -0.164 0.000 1.048 111 V CB -0.762 30.922 31.823 -0.231 0.000 0.666 111 V HN 0.454 nan 8.190 nan 0.000 0.456 112 A N 0.742 123.584 122.820 0.036 0.000 2.076 112 A HA -0.088 4.231 4.320 -0.001 0.000 0.220 112 A C 2.309 179.951 177.584 0.098 0.000 1.160 112 A CA 1.662 53.731 52.037 0.053 0.000 0.653 112 A CB -0.962 18.054 19.000 0.027 0.000 0.801 112 A HN 0.552 nan 8.150 nan 0.000 0.455 113 G N -1.573 107.320 108.800 0.154 0.000 2.509 113 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.218 113 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.218 113 G C 0.676 175.669 174.900 0.156 0.000 1.124 113 G CA 0.148 45.333 45.100 0.142 0.000 0.776 113 G HN 0.505 nan 8.290 nan 0.000 0.547 114 F N 2.084 122.014 119.950 -0.033 0.000 2.833 114 F HA 0.154 4.679 4.527 -0.003 0.000 0.327 114 F C 2.054 177.832 175.800 -0.036 0.000 1.184 114 F CA -0.591 57.388 58.000 -0.034 0.000 1.328 114 F CB -0.176 38.788 39.000 -0.059 0.000 1.440 114 F HN -0.049 nan 8.300 nan 0.000 0.569 115 T N -0.156 114.449 114.554 0.085 0.000 2.594 115 T HA -0.303 4.046 4.350 -0.001 0.000 0.266 115 T C 1.962 176.676 174.700 0.023 0.000 1.070 115 T CA 1.965 64.088 62.100 0.039 0.000 1.166 115 T CB -0.153 68.721 68.868 0.010 0.000 0.862 115 T HN 0.406 nan 8.240 nan 0.000 0.436 116 N N 0.831 119.536 118.700 0.009 0.000 2.120 116 N HA -0.028 4.711 4.740 -0.001 0.000 0.188 116 N C 2.239 177.750 175.510 0.001 0.000 1.024 116 N CA 1.144 54.191 53.050 -0.005 0.000 0.852 116 N CB -0.583 37.893 38.487 -0.018 0.000 1.003 116 N HN 0.303 nan 8.380 nan 0.000 0.424 117 S N 1.434 117.155 115.700 0.035 0.000 2.368 117 S HA 0.040 4.509 4.470 -0.001 0.000 0.225 117 S C 2.167 176.749 174.600 -0.030 0.000 1.030 117 S CA 0.554 58.770 58.200 0.026 0.000 0.999 117 S CB -0.259 63.011 63.200 0.117 0.000 0.844 117 S HN 0.239 nan 8.310 nan 0.000 0.459 118 L N 0.931 122.152 121.223 -0.004 0.000 2.042 118 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 118 L C 2.802 179.652 176.870 -0.034 0.000 1.076 118 L CA 1.301 56.125 54.840 -0.027 0.000 0.749 118 L CB -0.452 41.612 42.059 0.009 0.000 0.893 118 L HN 0.264 nan 8.230 nan 0.000 0.432 119 R N 0.120 120.603 120.500 -0.028 0.000 2.081 119 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 119 R C 2.359 178.616 176.300 -0.071 0.000 1.131 119 R CA 1.482 57.558 56.100 -0.040 0.000 0.960 119 R CB -0.111 30.171 30.300 -0.031 0.000 0.856 119 R HN 0.301 nan 8.270 nan 0.000 0.436 120 M N 0.284 119.838 119.600 -0.076 0.000 2.132 120 M HA -0.165 4.315 4.480 -0.001 0.000 0.263 120 M C 2.226 178.425 176.300 -0.168 0.000 1.065 120 M CA 1.498 56.729 55.300 -0.115 0.000 1.122 120 M CB -0.198 32.351 32.600 -0.085 0.000 1.365 120 M HN 0.160 nan 8.290 nan 0.000 0.411 121 L N -0.321 120.833 121.223 -0.116 0.000 2.046 121 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 121 L C 2.689 179.501 176.870 -0.096 0.000 1.077 121 L CA 1.393 56.197 54.840 -0.060 0.000 0.747 121 L CB -0.697 41.332 42.059 -0.051 0.000 0.896 121 L HN 0.400 nan 8.230 nan 0.000 0.432 122 Q N -0.135 119.622 119.800 -0.072 0.000 2.181 122 Q HA -0.259 4.080 4.340 -0.001 0.000 0.205 122 Q C 2.007 177.933 176.000 -0.124 0.000 0.980 122 Q CA 1.542 57.311 55.803 -0.057 0.000 0.862 122 Q CB 0.058 28.777 28.738 -0.032 0.000 0.905 122 Q HN 0.585 nan 8.270 nan 0.000 0.429 123 Q N -0.286 119.403 119.800 -0.185 0.000 2.444 123 Q HA 0.003 4.342 4.340 -0.001 0.000 0.206 123 Q C -0.339 175.426 176.000 -0.392 0.000 0.948 123 Q CA 0.185 55.854 55.803 -0.223 0.000 0.946 123 Q CB 0.404 29.033 28.738 -0.182 0.000 1.027 123 Q HN 0.168 nan 8.270 nan 0.000 0.513 124 K N 0.267 120.266 120.400 -0.668 0.000 3.192 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.278 124 K C -0.729 175.043 176.600 -1.380 0.000 1.164 124 K CA 0.490 55.920 56.287 -1.429 0.000 0.816 124 K CB -1.301 30.688 32.500 -0.852 0.000 1.256 124 K HN 0.244 nan 8.250 nan 0.000 0.497 125 R N 0.380 120.381 120.500 -0.833 0.000 3.070 125 R HA 0.104 4.443 4.340 -0.001 0.000 0.252 125 R C 0.720 176.855 176.300 -0.276 0.000 1.370 125 R CA -0.385 55.431 56.100 -0.474 0.000 1.482 125 R CB -0.152 29.994 30.300 -0.255 0.000 1.220 125 R HN 0.272 nan 8.270 nan 0.000 0.622 126 W N 0.918 122.215 121.300 -0.004 0.000 2.317 126 W HA -0.231 4.429 4.660 -0.000 0.000 0.318 126 W C 1.177 177.706 176.519 0.016 0.000 1.227 126 W CA 0.772 58.124 57.345 0.011 0.000 1.269 126 W CB -0.163 29.314 29.460 0.027 0.000 1.155 126 W HN 0.393 nan 8.180 nan 0.000 0.484 127 D N 0.086 120.610 120.400 0.206 0.000 2.117 127 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 127 D C 1.796 178.140 176.300 0.073 0.000 0.987 127 D CA 1.738 55.811 54.000 0.123 0.000 0.829 127 D CB -0.358 40.493 40.800 0.085 0.000 0.961 127 D HN 0.186 nan 8.370 nan 0.000 0.460 128 E N 0.463 120.683 120.200 0.033 0.000 2.072 128 E HA -0.044 4.305 4.350 -0.001 0.000 0.191 128 E C 2.013 178.624 176.600 0.018 0.000 0.985 128 E CA 1.116 57.520 56.400 0.007 0.000 0.801 128 E CB -0.244 29.439 29.700 -0.028 0.000 0.750 128 E HN 0.248 nan 8.360 nan 0.000 0.452 129 A N 1.136 123.975 122.820 0.031 0.000 1.933 129 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 129 A C 2.363 179.991 177.584 0.073 0.000 1.175 129 A CA 1.655 53.712 52.037 0.033 0.000 0.628 129 A CB -0.771 18.241 19.000 0.019 0.000 0.814 129 A HN 0.284 nan 8.150 nan 0.000 0.444 130 A N -0.614 122.274 122.820 0.114 0.000 1.902 130 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 130 A C 2.221 179.845 177.584 0.066 0.000 1.181 130 A CA 1.722 53.838 52.037 0.132 0.000 0.623 130 A CB -0.848 18.238 19.000 0.143 0.000 0.818 130 A HN 0.355 nan 8.150 nan 0.000 0.443 131 V N 1.070 121.005 119.914 0.035 0.000 2.358 131 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 131 V C 2.509 178.592 176.094 -0.017 0.000 1.047 131 V CA 2.133 64.427 62.300 -0.011 0.000 1.035 131 V CB -0.843 30.976 31.823 -0.007 0.000 0.658 131 V HN 0.753 nan 8.190 nan 0.000 0.452 132 N N 0.118 118.827 118.700 0.015 0.000 2.188 132 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 132 N C 1.898 177.455 175.510 0.079 0.000 1.018 132 N CA 1.266 54.330 53.050 0.023 0.000 0.858 132 N CB -0.044 38.455 38.487 0.021 0.000 0.989 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.887 122.203 121.223 0.154 0.000 2.131 133 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 133 L C 2.472 179.537 176.870 0.325 0.000 1.092 133 L CA 1.117 56.168 54.840 0.352 0.000 0.759 133 L CB -0.345 41.975 42.059 0.436 0.000 0.903 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N -0.501 122.321 122.820 0.003 0.000 2.121 134 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 134 A C 1.326 178.748 177.584 -0.271 0.000 1.154 134 A CA 0.802 52.565 52.037 -0.457 0.000 0.679 134 A CB -0.260 18.237 19.000 -0.838 0.000 0.795 134 A HN 0.274 nan 8.150 nan 0.000 0.458 135 K N 1.687 122.050 120.400 -0.062 0.000 2.518 135 K HA 0.250 4.569 4.320 -0.001 0.000 0.244 135 K C -0.631 175.990 176.600 0.035 0.000 1.232 135 K CA 0.180 56.457 56.287 -0.016 0.000 1.189 135 K CB -0.053 32.428 32.500 -0.031 0.000 1.737 135 K HN 0.495 nan 8.250 nan 0.000 0.333 136 S N -1.226 114.555 115.700 0.136 0.000 2.570 136 S HA 0.288 4.757 4.470 -0.001 0.000 0.270 136 S C 0.571 175.322 174.600 0.251 0.000 1.149 136 S CA -1.165 57.139 58.200 0.174 0.000 0.837 136 S CB 2.052 65.470 63.200 0.363 0.000 1.124 136 S HN 0.457 nan 8.310 nan 0.000 0.465 137 R N -0.097 120.529 120.500 0.211 0.000 2.091 137 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 137 R C 1.869 178.346 176.300 0.295 0.000 1.136 137 R CA 2.121 58.345 56.100 0.206 0.000 0.959 137 R CB -0.537 29.861 30.300 0.164 0.000 0.856 137 R HN 0.801 nan 8.270 nan 0.000 0.437 138 W N 0.800 122.232 121.300 0.220 0.000 2.290 138 W HA -0.341 4.319 4.660 -0.000 0.000 0.323 138 W C 1.925 178.573 176.519 0.214 0.000 1.260 138 W CA 2.165 59.655 57.345 0.242 0.000 1.266 138 W CB -1.080 28.603 29.460 0.370 0.000 1.149 138 W HN 0.231 nan 8.180 nan 0.000 0.482 139 Y N 1.455 121.748 120.300 -0.011 0.000 2.145 139 Y HA -0.232 4.317 4.550 -0.001 0.000 0.286 139 Y C 2.241 178.054 175.900 -0.145 0.000 1.145 139 Y CA 2.754 60.691 58.100 -0.271 0.000 1.148 139 Y CB -0.997 37.413 38.460 -0.084 0.000 0.981 139 Y HN 0.041 nan 8.280 nan 0.000 0.507 140 N N -0.636 118.122 118.700 0.097 0.000 2.244 140 N HA -0.175 4.564 4.740 -0.001 0.000 0.183 140 N C 1.654 177.119 175.510 -0.076 0.000 1.016 140 N CA 1.302 54.355 53.050 0.005 0.000 0.866 140 N CB -0.081 38.462 38.487 0.095 0.000 0.980 140 N HN 0.321 nan 8.380 nan 0.000 0.430 141 Q N -0.463 119.314 119.800 -0.039 0.000 2.096 141 Q HA 0.054 4.393 4.340 -0.001 0.000 0.197 141 Q C 0.502 176.444 176.000 -0.097 0.000 0.964 141 Q CA 1.110 56.891 55.803 -0.037 0.000 0.838 141 Q CB -0.128 28.633 28.738 0.038 0.000 0.906 141 Q HN 0.442 nan 8.270 nan 0.000 0.444 142 T N -1.951 112.495 114.554 -0.179 0.000 3.504 142 T HA 0.296 4.645 4.350 -0.001 0.000 0.286 142 T C -2.289 172.176 174.700 -0.393 0.000 1.530 142 T CA -1.535 60.439 62.100 -0.210 0.000 1.652 142 T CB 1.296 70.100 68.868 -0.107 0.000 0.895 142 T HN -0.077 nan 8.240 nan 0.000 0.674 143 P HA -0.117 nan 4.420 nan 0.000 0.216 143 P C 1.117 178.132 177.300 -0.475 0.000 1.153 143 P CA 1.160 63.839 63.100 -0.702 0.000 0.848 143 P CB 0.100 31.402 31.700 -0.664 0.000 0.787 144 N N -0.388 118.139 118.700 -0.288 0.000 2.142 144 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 144 N C 2.146 177.551 175.510 -0.175 0.000 1.023 144 N CA 0.636 53.568 53.050 -0.198 0.000 0.852 144 N CB -0.354 38.050 38.487 -0.138 0.000 0.998 144 N HN 0.094 nan 8.380 nan 0.000 0.424 145 R N 1.276 121.682 120.500 -0.155 0.000 2.066 145 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 145 R C 2.175 178.412 176.300 -0.105 0.000 1.131 145 R CA 1.355 57.411 56.100 -0.073 0.000 0.955 145 R CB -0.261 30.052 30.300 0.022 0.000 0.851 145 R HN 0.157 nan 8.270 nan 0.000 0.432 146 A N 1.425 124.021 122.820 -0.374 0.000 1.908 146 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 146 A C 2.080 179.550 177.584 -0.191 0.000 1.181 146 A CA 1.832 53.460 52.037 -0.682 0.000 0.627 146 A CB -0.444 17.745 19.000 -1.351 0.000 0.818 146 A HN 0.398 nan 8.150 nan 0.000 0.445 147 K N -0.794 119.533 120.400 -0.121 0.000 2.063 147 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 147 K C 2.373 178.980 176.600 0.013 0.000 1.048 147 K CA 1.511 57.813 56.287 0.026 0.000 0.928 147 K CB -0.184 32.307 32.500 -0.015 0.000 0.713 147 K HN 0.410 nan 8.250 nan 0.000 0.442 148 R N 0.241 120.707 120.500 -0.058 0.000 2.083 148 R HA -0.122 4.217 4.340 -0.001 0.000 0.237 148 R C 2.275 178.617 176.300 0.071 0.000 1.137 148 R CA 1.467 57.498 56.100 -0.115 0.000 0.951 148 R CB -0.448 29.629 30.300 -0.371 0.000 0.851 148 R HN 0.040 nan 8.270 nan 0.000 0.434 149 V N 1.312 121.334 119.914 0.180 0.000 2.358 149 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 149 V C 2.269 178.494 176.094 0.218 0.000 1.047 149 V CA 1.628 64.069 62.300 0.234 0.000 1.035 149 V CB -0.387 31.691 31.823 0.425 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N 0.091 120.862 120.570 0.334 0.000 2.208 150 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 150 I C 2.541 178.799 176.117 0.235 0.000 1.097 150 I CA 1.882 63.408 61.300 0.377 0.000 1.363 150 I CB -0.594 37.593 38.000 0.313 0.000 1.051 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N -0.113 114.519 114.554 0.131 0.000 2.788 151 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 151 T C 1.875 176.586 174.700 0.017 0.000 1.044 151 T CA 1.910 64.050 62.100 0.068 0.000 1.139 151 T CB -0.293 68.595 68.868 0.032 0.000 0.867 151 T HN 0.391 nan 8.240 nan 0.000 0.454 152 T N 1.367 115.914 114.554 -0.010 0.000 2.746 152 T HA 0.006 4.355 4.350 -0.001 0.000 0.267 152 T C 1.577 176.142 174.700 -0.225 0.000 1.039 152 T CA 1.033 63.033 62.100 -0.166 0.000 1.142 152 T CB -0.484 68.258 68.868 -0.211 0.000 0.866 152 T HN 0.402 nan 8.240 nan 0.000 0.444 153 F N 0.806 120.702 119.950 -0.089 0.000 2.206 153 F HA 0.075 4.601 4.527 -0.001 0.000 0.298 153 F C 2.801 178.485 175.800 -0.194 0.000 1.090 153 F CA 0.555 58.475 58.000 -0.133 0.000 1.323 153 F CB -0.053 38.973 39.000 0.043 0.000 1.028 153 F HN -0.060 nan 8.300 nan 0.000 0.492 154 R N 0.136 120.716 120.500 0.133 0.000 2.073 154 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 154 R C 2.225 178.469 176.300 -0.094 0.000 1.134 154 R CA 2.087 58.239 56.100 0.088 0.000 0.952 154 R CB -0.440 29.929 30.300 0.116 0.000 0.850 154 R HN 0.344 nan 8.270 nan 0.000 0.433 155 T N -4.512 109.957 114.554 -0.142 0.000 3.037 155 T HA 0.172 4.521 4.350 -0.001 0.000 0.252 155 T C 1.263 175.787 174.700 -0.292 0.000 1.073 155 T CA 0.607 62.603 62.100 -0.174 0.000 1.091 155 T CB 0.679 69.490 68.868 -0.095 0.000 0.935 155 T HN 0.396 nan 8.240 nan 0.000 0.488 156 G N 1.745 110.315 108.800 -0.383 0.000 2.160 156 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.251 156 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.251 156 G C 0.242 174.909 174.900 -0.388 0.000 1.008 156 G CA 0.872 45.706 45.100 -0.443 0.000 0.724 156 G HN 1.269 nan 8.290 nan 0.000 0.514 157 T N -4.728 109.625 114.554 -0.336 0.000 2.858 157 T HA 0.601 4.950 4.350 -0.001 0.000 0.285 157 T C 0.292 174.814 174.700 -0.298 0.000 1.052 157 T CA -0.492 61.439 62.100 -0.282 0.000 1.009 157 T CB 1.319 70.132 68.868 -0.093 0.000 1.241 157 T HN 0.317 nan 8.240 nan 0.000 0.542 158 W N 0.314 121.616 121.300 0.003 0.000 3.223 158 W HA 0.277 4.936 4.660 -0.001 0.000 0.389 158 W C 0.834 177.413 176.519 0.099 0.000 1.118 158 W CA -0.573 56.809 57.345 0.062 0.000 1.902 158 W CB 0.091 29.569 29.460 0.030 0.000 1.094 158 W HN 0.720 nan 8.180 nan 0.000 0.666 159 D N 0.907 121.437 120.400 0.216 0.000 2.158 159 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 159 D C 2.212 178.582 176.300 0.117 0.000 0.995 159 D CA 1.751 55.836 54.000 0.142 0.000 0.846 159 D CB -0.488 40.352 40.800 0.066 0.000 0.941 159 D HN 0.207 nan 8.370 nan 0.000 0.456 160 A N -0.697 122.187 122.820 0.105 0.000 2.121 160 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 160 A C 1.299 178.753 177.584 -0.217 0.000 1.154 160 A CA 0.789 52.782 52.037 -0.072 0.000 0.679 160 A CB -0.494 18.422 19.000 -0.142 0.000 0.795 160 A HN 0.295 nan 8.150 nan 0.000 0.458 161 Y N -1.150 119.220 120.300 0.117 0.000 2.467 161 Y HA 0.212 4.761 4.550 -0.002 0.000 0.250 161 Y C 1.756 177.684 175.900 0.047 0.000 1.155 161 Y CA 0.211 58.364 58.100 0.089 0.000 1.249 161 Y CB 0.433 38.970 38.460 0.129 0.000 1.146 161 Y HN 0.149 nan 8.280 nan 0.000 0.524 162 K N -0.063 120.436 120.400 0.165 0.000 2.444 162 K HA 0.003 4.322 4.320 -0.001 0.000 0.193 162 K C 0.943 177.573 176.600 0.050 0.000 1.024 162 K CA 0.226 56.572 56.287 0.099 0.000 1.077 162 K CB 0.142 32.704 32.500 0.103 0.000 0.833 162 K HN 0.212 nan 8.250 nan 0.000 0.517 163 N N 0.355 119.077 118.700 0.036 0.000 2.124 163 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 163 N C 0.388 175.902 175.510 0.006 0.000 1.045 163 N CA 0.715 53.770 53.050 0.009 0.000 0.846 163 N CB -0.058 38.417 38.487 -0.019 0.000 1.020 163 N HN -0.069 nan 8.380 nan 0.000 0.432 164 L N 0.000 121.228 121.223 0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.847 54.840 0.012 0.000 0.813 164 L CB 0.000 42.069 42.059 0.016 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502