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 3ht8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.765 176.300 -0.891 0.000 1.140 1 M CA 0.000 54.761 55.300 -0.899 0.000 0.988 1 M CB 0.000 31.671 32.600 -1.548 0.000 1.302 2 N N 1.682 119.947 118.700 -0.724 0.000 3.106 2 N HA 0.460 5.199 4.740 -0.002 0.000 0.253 2 N C -0.191 175.183 175.510 -0.226 0.000 1.506 2 N CA -0.747 52.116 53.050 -0.312 0.000 0.876 2 N CB 0.214 38.664 38.487 -0.062 0.000 1.452 2 N HN 0.554 nan 8.380 nan 0.000 0.542 3 I N -0.360 120.181 120.570 -0.048 0.000 2.335 3 I HA 0.032 4.201 4.170 -0.002 0.000 0.251 3 I C 1.018 176.988 176.117 -0.244 0.000 1.129 3 I CA 1.338 62.548 61.300 -0.150 0.000 1.402 3 I CB -0.564 37.299 38.000 -0.227 0.000 1.069 3 I HN 0.597 nan 8.210 nan 0.000 0.424 4 F N 0.872 120.755 119.950 -0.112 0.000 2.113 4 F HA -0.122 4.403 4.527 -0.003 0.000 0.297 4 F C 2.498 178.350 175.800 0.086 0.000 1.103 4 F CA 1.650 59.643 58.000 -0.012 0.000 1.248 4 F CB -0.715 38.253 39.000 -0.052 0.000 0.999 4 F HN 0.087 nan 8.300 nan 0.000 0.475 5 E N -0.154 120.111 120.200 0.109 0.000 2.110 5 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 5 E C 2.201 178.743 176.600 -0.095 0.000 0.988 5 E CA 1.194 57.583 56.400 -0.018 0.000 0.804 5 E CB -0.255 29.363 29.700 -0.138 0.000 0.745 5 E HN 0.426 nan 8.360 nan 0.000 0.458 6 M N 0.626 120.095 119.600 -0.218 0.000 2.077 6 M HA -0.159 4.320 4.480 -0.002 0.000 0.261 6 M C 2.143 178.363 176.300 -0.134 0.000 1.070 6 M CA 1.467 56.560 55.300 -0.345 0.000 1.125 6 M CB 0.014 32.361 32.600 -0.422 0.000 1.339 6 M HN 0.123 nan 8.290 nan 0.000 0.409 7 L N -0.179 120.992 121.223 -0.085 0.000 2.141 7 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 7 L C 2.601 179.411 176.870 -0.100 0.000 1.094 7 L CA 0.907 55.692 54.840 -0.091 0.000 0.763 7 L CB -0.558 41.389 42.059 -0.187 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.904 121.376 120.500 -0.047 0.000 2.096 8 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 8 R C 1.996 178.259 176.300 -0.061 0.000 1.127 8 R CA 1.659 57.678 56.100 -0.135 0.000 0.968 8 R CB -0.569 29.706 30.300 -0.041 0.000 0.861 8 R HN 0.263 nan 8.270 nan 0.000 0.440 9 I N 0.508 121.084 120.570 0.010 0.000 2.179 9 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 9 I C 1.427 177.588 176.117 0.073 0.000 1.088 9 I CA 1.671 63.011 61.300 0.066 0.000 1.357 9 I CB -0.279 37.829 38.000 0.181 0.000 1.051 9 I HN 0.199 nan 8.210 nan 0.000 0.409 10 D N 0.146 120.608 120.400 0.102 0.000 2.194 10 D HA -0.105 4.534 4.640 -0.002 0.000 0.204 10 D C 2.039 178.382 176.300 0.073 0.000 0.964 10 D CA 0.956 55.026 54.000 0.116 0.000 0.846 10 D CB -0.005 40.898 40.800 0.171 0.000 0.962 10 D HN 0.324 nan 8.370 nan 0.000 0.490 11 E N -0.031 120.184 120.200 0.024 0.000 2.389 11 E HA 0.227 4.576 4.350 -0.002 0.000 0.199 11 E C 1.316 177.920 176.600 0.007 0.000 0.978 11 E CA 0.392 56.822 56.400 0.050 0.000 0.912 11 E CB 0.846 30.572 29.700 0.043 0.000 0.907 11 E HN 0.171 nan 8.360 nan 0.000 0.494 12 G N 1.639 110.408 108.800 -0.051 0.000 2.750 12 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.228 12 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.228 12 G C -0.936 173.898 174.900 -0.109 0.000 1.367 12 G CA -0.112 44.938 45.100 -0.083 0.000 0.871 12 G HN 0.177 nan 8.290 nan 0.000 0.560 13 L N -0.025 121.131 121.223 -0.111 0.000 2.441 13 L HA 0.852 5.191 4.340 -0.002 0.000 0.270 13 L C -0.131 176.681 176.870 -0.097 0.000 0.973 13 L CA -0.643 54.144 54.840 -0.088 0.000 0.842 13 L CB 1.618 43.633 42.059 -0.073 0.000 1.239 13 L HN 0.804 nan 8.230 nan 0.000 0.406 14 R N 5.228 125.685 120.500 -0.071 0.000 2.575 14 R HA 0.510 4.849 4.340 -0.002 0.000 0.293 14 R C 0.037 176.374 176.300 0.063 0.000 0.983 14 R CA -0.713 55.340 56.100 -0.077 0.000 0.887 14 R CB 2.013 32.115 30.300 -0.329 0.000 1.184 14 R HN 0.704 nan 8.270 nan 0.000 0.445 15 L N 1.394 122.646 121.223 0.049 0.000 2.585 15 L HA 0.209 4.548 4.340 -0.002 0.000 0.226 15 L C 0.179 177.101 176.870 0.087 0.000 1.113 15 L CA 0.728 55.608 54.840 0.065 0.000 0.876 15 L CB 0.003 42.082 42.059 0.034 0.000 1.072 15 L HN 0.341 nan 8.230 nan 0.000 0.468 16 K N 0.590 121.057 120.400 0.111 0.000 2.208 16 K HA 0.476 4.795 4.320 -0.002 0.000 0.247 16 K C -0.341 176.385 176.600 0.210 0.000 0.953 16 K CA -0.914 55.445 56.287 0.121 0.000 0.837 16 K CB 2.558 35.112 32.500 0.090 0.000 1.131 16 K HN -0.112 nan 8.250 nan 0.000 0.431 17 I N 3.405 124.067 120.570 0.155 0.000 2.826 17 I HA -0.128 4.041 4.170 -0.002 0.000 0.295 17 I C -0.130 176.151 176.117 0.273 0.000 1.213 17 I CA 0.533 61.930 61.300 0.162 0.000 1.436 17 I CB -0.376 37.649 38.000 0.041 0.000 1.348 17 I HN 0.562 nan 8.210 nan 0.000 0.570 18 Y N 4.280 124.679 120.300 0.164 0.000 2.669 18 Y HA 0.659 5.209 4.550 -0.000 0.000 0.335 18 Y C -1.071 174.936 175.900 0.178 0.000 1.116 18 Y CA -1.589 56.603 58.100 0.154 0.000 1.081 18 Y CB 0.955 39.469 38.460 0.090 0.000 1.297 18 Y HN 0.241 nan 8.280 nan 0.000 0.484 19 K N 2.331 122.823 120.400 0.154 0.000 2.183 19 K HA 0.191 4.510 4.320 -0.002 0.000 0.274 19 K C -0.849 175.784 176.600 0.054 0.000 1.009 19 K CA -0.835 55.424 56.287 -0.046 0.000 0.888 19 K CB 0.994 33.428 32.500 -0.110 0.000 1.078 19 K HN 0.802 nan 8.250 nan 0.000 0.459 20 D N 0.875 121.235 120.400 -0.066 0.000 2.356 20 D HA -0.091 4.548 4.640 -0.002 0.000 0.258 20 D C 1.147 177.461 176.300 0.024 0.000 1.279 20 D CA -0.128 53.913 54.000 0.068 0.000 1.016 20 D CB 0.046 40.870 40.800 0.039 0.000 1.107 20 D HN 0.562 nan 8.370 nan 0.000 0.544 21 T N -3.270 111.310 114.554 0.043 0.000 2.929 21 T HA -0.120 4.229 4.350 -0.002 0.000 0.271 21 T C 1.025 175.673 174.700 -0.088 0.000 1.085 21 T CA 0.863 62.963 62.100 -0.000 0.000 1.125 21 T CB -0.205 68.681 68.868 0.031 0.000 0.874 21 T HN 0.392 nan 8.240 nan 0.000 0.494 22 E N 0.744 120.837 120.200 -0.180 0.000 2.474 22 E HA 0.272 4.621 4.350 -0.002 0.000 0.195 22 E C 1.533 177.728 176.600 -0.675 0.000 1.039 22 E CA 0.496 56.656 56.400 -0.401 0.000 0.881 22 E CB 0.288 29.710 29.700 -0.462 0.000 0.970 22 E HN 0.725 nan 8.360 nan 0.000 0.486 23 G N 1.139 109.670 108.800 -0.449 0.000 2.141 23 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.242 23 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.242 23 G C -0.097 174.554 174.900 -0.415 0.000 0.982 23 G CA -0.090 44.769 45.100 -0.401 0.000 0.662 23 G HN 0.301 nan 8.290 nan 0.000 0.527 24 Y N -0.330 119.848 120.300 -0.204 0.000 2.323 24 Y HA 0.552 5.101 4.550 -0.002 0.000 0.331 24 Y C 0.988 176.729 175.900 -0.265 0.000 1.092 24 Y CA -1.466 56.489 58.100 -0.242 0.000 1.150 24 Y CB 0.800 39.181 38.460 -0.132 0.000 1.200 24 Y HN 0.180 nan 8.280 nan 0.000 0.472 25 Y N 2.044 122.380 120.300 0.059 0.000 2.717 25 Y HA 0.113 4.661 4.550 -0.002 0.000 0.330 25 Y C 0.550 176.358 175.900 -0.154 0.000 1.217 25 Y CA 0.461 58.521 58.100 -0.067 0.000 1.506 25 Y CB 0.389 38.833 38.460 -0.028 0.000 1.268 25 Y HN 0.538 nan 8.280 nan 0.000 0.561 26 T N 4.561 119.016 114.554 -0.164 0.000 2.843 26 T HA 0.647 4.996 4.350 -0.002 0.000 0.302 26 T C -1.309 173.189 174.700 -0.336 0.000 1.232 26 T CA -0.717 61.178 62.100 -0.341 0.000 1.009 26 T CB 2.007 70.499 68.868 -0.628 0.000 1.254 26 T HN 0.553 nan 8.240 nan 0.000 0.504 27 I N -0.321 120.242 120.570 -0.010 0.000 3.181 27 I HA 0.595 4.764 4.170 -0.002 0.000 0.311 27 I C 0.532 176.847 176.117 0.330 0.000 1.287 27 I CA 0.360 61.801 61.300 0.236 0.000 0.958 27 I CB 1.695 39.800 38.000 0.174 0.000 1.294 27 I HN 0.936 nan 8.210 nan 0.000 0.467 28 G N 4.143 113.123 108.800 0.300 0.000 2.531 28 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.274 28 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.274 28 G C -0.197 174.799 174.900 0.159 0.000 1.159 28 G CA 0.237 45.449 45.100 0.186 0.000 0.969 28 G HN 0.728 nan 8.290 nan 0.000 0.554 29 I N 2.686 123.303 120.570 0.079 0.000 2.448 29 I HA 0.474 4.643 4.170 -0.002 0.000 0.284 29 I C 1.383 177.598 176.117 0.164 0.000 1.135 29 I CA 0.645 61.888 61.300 -0.095 0.000 1.207 29 I CB 0.227 37.816 38.000 -0.685 0.000 1.548 29 I HN 1.824 nan 8.210 nan 0.000 0.543 30 G N 2.846 111.828 108.800 0.305 0.000 2.249 30 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.273 30 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.273 30 G C 0.134 175.205 174.900 0.285 0.000 1.036 30 G CA 0.057 45.382 45.100 0.375 0.000 0.824 30 G HN 0.776 nan 8.290 nan 0.000 0.504 31 H N -0.358 118.816 119.070 0.173 0.000 3.004 31 H HA 0.496 5.051 4.556 -0.002 0.000 0.267 31 H C 0.734 176.065 175.328 0.005 0.000 1.165 31 H CA -0.810 55.287 56.048 0.082 0.000 1.450 31 H CB 0.322 30.149 29.762 0.108 0.000 1.488 31 H HN 0.369 nan 8.280 nan 0.000 0.478 32 L N 5.608 126.579 121.223 -0.421 0.000 2.513 32 L HA 0.036 4.375 4.340 -0.002 0.000 0.272 32 L C -0.078 176.571 176.870 -0.368 0.000 1.187 32 L CA 0.540 55.194 54.840 -0.311 0.000 0.895 32 L CB 0.238 42.143 42.059 -0.257 0.000 1.147 32 L HN 0.858 nan 8.230 nan 0.000 0.483 33 L N 3.015 124.160 121.223 -0.130 0.000 2.200 33 L HA 0.254 4.593 4.340 -0.002 0.000 0.200 33 L C 0.794 177.638 176.870 -0.042 0.000 1.072 33 L CA 0.753 55.574 54.840 -0.031 0.000 0.787 33 L CB 0.011 42.105 42.059 0.058 0.000 0.957 33 L HN 0.794 nan 8.230 nan 0.000 0.459 34 T N -1.956 112.581 114.554 -0.028 0.000 2.893 34 T HA 0.192 4.541 4.350 -0.002 0.000 0.337 34 T C -0.424 174.201 174.700 -0.125 0.000 1.587 34 T CA -0.651 61.414 62.100 -0.059 0.000 1.066 34 T CB 1.501 70.375 68.868 0.009 0.000 1.414 34 T HN -0.011 nan 8.240 nan 0.000 0.488 35 K N 1.074 121.307 120.400 -0.279 0.000 2.426 35 K HA 0.184 4.503 4.320 -0.002 0.000 0.193 35 K C 0.879 177.398 176.600 -0.136 0.000 1.028 35 K CA -0.066 55.904 56.287 -0.529 0.000 1.047 35 K CB 0.268 32.272 32.500 -0.827 0.000 0.821 35 K HN 0.438 nan 8.250 nan 0.000 0.513 36 S N 2.417 118.105 115.700 -0.020 0.000 2.549 36 S HA 0.062 4.531 4.470 -0.002 0.000 0.286 36 S C -1.471 173.227 174.600 0.163 0.000 1.314 36 S CA -1.365 56.874 58.200 0.065 0.000 1.062 36 S CB 0.679 63.916 63.200 0.062 0.000 0.865 36 S HN 0.060 nan 8.310 nan 0.000 0.498 37 P HA 0.038 nan 4.420 nan 0.000 0.242 37 P C -0.179 177.297 177.300 0.293 0.000 1.197 37 P CA 0.250 63.453 63.100 0.171 0.000 0.765 37 P CB -0.117 31.640 31.700 0.095 0.000 0.936 38 D N 0.617 121.151 120.400 0.224 0.000 2.365 38 D HA 0.030 4.669 4.640 -0.002 0.000 0.237 38 D C 1.117 177.458 176.300 0.068 0.000 1.190 38 D CA -0.416 53.665 54.000 0.136 0.000 0.867 38 D CB 0.651 41.490 40.800 0.065 0.000 1.050 38 D HN -0.195 nan 8.370 nan 0.000 0.491 39 L N 5.234 126.426 121.223 -0.051 0.000 2.131 39 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 39 L C 1.486 178.196 176.870 -0.266 0.000 1.092 39 L CA 1.564 56.138 54.840 -0.443 0.000 0.759 39 L CB -0.471 41.367 42.059 -0.367 0.000 0.903 39 L HN 0.370 nan 8.230 nan 0.000 0.435 40 N N 0.181 118.809 118.700 -0.120 0.000 2.166 40 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 40 N C 1.838 177.309 175.510 -0.066 0.000 1.019 40 N CA 1.489 54.492 53.050 -0.079 0.000 0.856 40 N CB -0.377 38.086 38.487 -0.040 0.000 0.993 40 N HN 0.537 nan 8.380 nan 0.000 0.426 41 A N 0.940 123.732 122.820 -0.047 0.000 1.930 41 A HA 0.055 4.374 4.320 -0.002 0.000 0.217 41 A C 2.366 179.929 177.584 -0.035 0.000 1.175 41 A CA 1.765 53.788 52.037 -0.023 0.000 0.627 41 A CB -0.671 18.333 19.000 0.006 0.000 0.815 41 A HN 0.311 nan 8.150 nan 0.000 0.443 42 A N -0.070 122.702 122.820 -0.080 0.000 1.898 42 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 42 A C 2.095 179.628 177.584 -0.084 0.000 1.181 42 A CA 1.797 53.780 52.037 -0.091 0.000 0.620 42 A CB -0.403 18.442 19.000 -0.259 0.000 0.819 42 A HN 0.533 nan 8.150 nan 0.000 0.442 43 K N -0.450 119.881 120.400 -0.114 0.000 2.097 43 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 43 K C 2.416 178.994 176.600 -0.036 0.000 1.049 43 K CA 1.294 57.537 56.287 -0.072 0.000 0.933 43 K CB -0.197 32.255 32.500 -0.079 0.000 0.717 43 K HN 0.425 nan 8.250 nan 0.000 0.442 44 S N 0.858 116.539 115.700 -0.032 0.000 2.355 44 S HA -0.144 4.325 4.470 -0.002 0.000 0.222 44 S C 1.790 176.388 174.600 -0.003 0.000 1.031 44 S CA 1.140 59.330 58.200 -0.016 0.000 0.993 44 S CB -0.086 63.105 63.200 -0.015 0.000 0.859 44 S HN 0.192 nan 8.310 nan 0.000 0.453 45 E N 0.937 121.138 120.200 0.001 0.000 2.085 45 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 45 E C 2.063 178.687 176.600 0.041 0.000 0.994 45 E CA 0.858 57.273 56.400 0.024 0.000 0.801 45 E CB -0.645 29.072 29.700 0.029 0.000 0.743 45 E HN 0.463 nan 8.360 nan 0.000 0.453 46 L N 1.908 123.149 121.223 0.030 0.000 2.017 46 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 46 L C 1.536 178.412 176.870 0.010 0.000 1.073 46 L CA 1.964 56.822 54.840 0.030 0.000 0.745 46 L CB -0.571 41.499 42.059 0.019 0.000 0.894 46 L HN -0.090 nan 8.230 nan 0.000 0.432 47 D N -0.351 120.051 120.400 0.003 0.000 2.149 47 D HA -0.239 4.400 4.640 -0.002 0.000 0.198 47 D C 2.137 178.438 176.300 0.001 0.000 0.990 47 D CA 1.458 55.458 54.000 -0.001 0.000 0.839 47 D CB -0.091 40.707 40.800 -0.004 0.000 0.948 47 D HN 0.411 nan 8.370 nan 0.000 0.460 48 K N 0.542 120.946 120.400 0.007 0.000 2.057 48 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 48 K C 1.973 178.578 176.600 0.009 0.000 1.050 48 K CA 1.251 57.543 56.287 0.009 0.000 0.935 48 K CB -0.026 32.482 32.500 0.013 0.000 0.715 48 K HN 0.032 nan 8.250 nan 0.000 0.439 49 A N 0.831 123.659 122.820 0.013 0.000 1.969 49 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 49 A C 1.911 179.478 177.584 -0.029 0.000 1.169 49 A CA 1.067 53.101 52.037 -0.005 0.000 0.635 49 A CB -0.271 18.720 19.000 -0.016 0.000 0.810 49 A HN 0.297 nan 8.150 nan 0.000 0.445 50 I N -1.706 118.850 120.570 -0.024 0.000 3.035 50 I HA 0.122 4.291 4.170 -0.002 0.000 0.271 50 I C 1.791 177.902 176.117 -0.010 0.000 1.190 50 I CA 1.392 62.679 61.300 -0.022 0.000 1.472 50 I CB -1.262 36.727 38.000 -0.018 0.000 1.116 50 I HN 0.506 nan 8.210 nan 0.000 0.443 51 G N 2.749 111.545 108.800 -0.006 0.000 2.132 51 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.228 51 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.228 51 G C 0.333 175.231 174.900 -0.002 0.000 1.000 51 G CA 0.418 45.517 45.100 -0.003 0.000 0.693 51 G HN 0.585 nan 8.290 nan 0.000 0.515 52 R N -2.092 118.406 120.500 -0.003 0.000 2.752 52 R HA 0.601 4.940 4.340 -0.002 0.000 0.271 52 R C -1.120 175.178 176.300 -0.003 0.000 1.026 52 R CA -1.122 54.976 56.100 -0.002 0.000 0.901 52 R CB 0.296 30.595 30.300 -0.002 0.000 1.243 52 R HN -0.032 nan 8.270 nan 0.000 0.463 53 N N 0.097 118.795 118.700 -0.003 0.000 2.399 53 N HA 0.175 4.914 4.740 -0.002 0.000 0.259 53 N C -0.296 175.212 175.510 -0.003 0.000 1.160 53 N CA -0.321 52.727 53.050 -0.004 0.000 0.946 53 N CB 0.740 39.225 38.487 -0.004 0.000 1.156 53 N HN 0.526 nan 8.380 nan 0.000 0.489 54 C N 0.923 120.222 119.300 -0.003 0.000 2.735 54 C HA 0.160 4.619 4.460 -0.002 0.000 0.271 54 C C 0.651 175.641 174.990 -0.001 0.000 1.281 54 C CA -0.454 58.563 59.018 -0.000 0.000 1.719 54 C CB -1.508 26.233 27.740 0.002 0.000 2.024 54 C HN 0.835 nan 8.230 nan 0.000 0.566 55 N N 0.711 119.407 118.700 -0.006 0.000 2.714 55 N HA -0.145 4.594 4.740 -0.002 0.000 0.252 55 N C 0.854 176.360 175.510 -0.007 0.000 1.014 55 N CA 0.763 53.808 53.050 -0.009 0.000 0.735 55 N CB -1.239 37.244 38.487 -0.006 0.000 0.924 55 N HN 0.789 nan 8.380 nan 0.000 0.540 56 G N -2.760 106.034 108.800 -0.009 0.000 2.168 56 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.263 56 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.263 56 G C -0.019 174.894 174.900 0.022 0.000 0.977 56 G CA 0.383 45.481 45.100 -0.003 0.000 0.659 56 G HN 0.547 nan 8.290 nan 0.000 0.533 57 V N 1.513 121.439 119.914 0.021 0.000 2.709 57 V HA 0.792 4.911 4.120 -0.002 0.000 0.308 57 V C 0.432 176.541 176.094 0.026 0.000 1.062 57 V CA -0.423 61.894 62.300 0.029 0.000 0.901 57 V CB 1.936 33.773 31.823 0.023 0.000 1.003 57 V HN 0.735 nan 8.190 nan 0.000 0.425 58 I N 0.859 121.449 120.570 0.033 0.000 3.206 58 I HA 0.910 5.079 4.170 -0.002 0.000 0.313 58 I C 0.207 176.339 176.117 0.025 0.000 1.103 58 I CA -0.626 60.689 61.300 0.026 0.000 0.985 58 I CB 2.559 40.576 38.000 0.027 0.000 1.240 58 I HN 0.656 nan 8.210 nan 0.000 0.464 59 T N -1.225 113.341 114.554 0.020 0.000 2.912 59 T HA 0.322 4.671 4.350 -0.002 0.000 0.280 59 T C 0.741 175.454 174.700 0.023 0.000 0.989 59 T CA -0.532 61.579 62.100 0.018 0.000 0.995 59 T CB 1.839 70.714 68.868 0.013 0.000 1.077 59 T HN 0.894 nan 8.240 nan 0.000 0.531 60 K N 0.079 120.490 120.400 0.019 0.000 2.057 60 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 60 K C 1.442 178.061 176.600 0.031 0.000 1.049 60 K CA 1.818 58.118 56.287 0.022 0.000 0.931 60 K CB -0.368 32.141 32.500 0.014 0.000 0.714 60 K HN 0.599 nan 8.250 nan 0.000 0.440 61 D N 0.840 121.254 120.400 0.024 0.000 2.123 61 D HA -0.161 4.478 4.640 -0.002 0.000 0.196 61 D C 1.722 178.042 176.300 0.034 0.000 0.992 61 D CA 1.318 55.333 54.000 0.026 0.000 0.833 61 D CB -0.101 40.708 40.800 0.014 0.000 0.954 61 D HN 0.386 nan 8.370 nan 0.000 0.455 62 E N 0.385 120.601 120.200 0.027 0.000 2.077 62 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 62 E C 2.112 178.734 176.600 0.037 0.000 0.989 62 E CA 0.925 57.339 56.400 0.023 0.000 0.800 62 E CB -0.061 29.646 29.700 0.011 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.485 124.336 122.820 0.051 0.000 1.908 63 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 63 A C 1.909 179.580 177.584 0.144 0.000 1.181 63 A CA 1.635 53.719 52.037 0.078 0.000 0.627 63 A CB -0.428 18.611 19.000 0.065 0.000 0.818 63 A HN 0.174 nan 8.150 nan 0.000 0.445 64 E N -0.715 119.571 120.200 0.143 0.000 2.208 64 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 64 E C 2.046 178.776 176.600 0.217 0.000 0.988 64 E CA 1.097 57.636 56.400 0.232 0.000 0.828 64 E CB -0.072 29.721 29.700 0.153 0.000 0.763 64 E HN 0.672 nan 8.360 nan 0.000 0.478 65 K N 1.104 121.578 120.400 0.124 0.000 2.025 65 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 65 K C 2.094 178.759 176.600 0.109 0.000 1.049 65 K CA 0.837 57.178 56.287 0.089 0.000 0.933 65 K CB -0.003 32.523 32.500 0.042 0.000 0.714 65 K HN 0.069 nan 8.250 nan 0.000 0.438 66 L N 0.335 121.612 121.223 0.090 0.000 2.042 66 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 66 L C 2.481 179.513 176.870 0.270 0.000 1.076 66 L CA 0.999 55.877 54.840 0.064 0.000 0.749 66 L CB -0.558 41.417 42.059 -0.141 0.000 0.893 66 L HN 0.218 nan 8.230 nan 0.000 0.432 67 F N 1.484 121.534 119.950 0.168 0.000 2.095 67 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 67 F C 2.150 178.128 175.800 0.296 0.000 1.104 67 F CA 1.805 59.965 58.000 0.266 0.000 1.232 67 F CB -0.729 38.416 39.000 0.241 0.000 0.987 67 F HN 0.119 nan 8.300 nan 0.000 0.475 68 N N -0.319 118.512 118.700 0.219 0.000 2.069 68 N HA -0.237 4.502 4.740 -0.002 0.000 0.191 68 N C 1.821 177.401 175.510 0.116 0.000 1.031 68 N CA 1.581 54.730 53.050 0.165 0.000 0.852 68 N CB -0.259 38.297 38.487 0.116 0.000 1.018 68 N HN 0.452 nan 8.380 nan 0.000 0.423 69 Q N 0.340 120.213 119.800 0.121 0.000 2.096 69 Q HA -0.167 4.172 4.340 -0.002 0.000 0.204 69 Q C 1.095 177.160 176.000 0.109 0.000 0.982 69 Q CA 1.223 57.084 55.803 0.098 0.000 0.850 69 Q CB 0.010 28.800 28.738 0.086 0.000 0.901 69 Q HN 0.409 nan 8.270 nan 0.000 0.422 70 D N -0.218 120.290 120.400 0.181 0.000 2.117 70 D HA -0.102 4.537 4.640 -0.002 0.000 0.198 70 D C 2.013 178.427 176.300 0.189 0.000 0.982 70 D CA 0.808 54.926 54.000 0.198 0.000 0.828 70 D CB -0.135 40.873 40.800 0.346 0.000 0.967 70 D HN 0.031 nan 8.370 nan 0.000 0.464 71 V N 1.388 121.383 119.914 0.136 0.000 2.295 71 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 71 V C 1.843 177.909 176.094 -0.047 0.000 1.049 71 V CA 1.805 64.072 62.300 -0.055 0.000 1.024 71 V CB -0.478 30.989 31.823 -0.593 0.000 0.648 71 V HN 0.035 nan 8.190 nan 0.000 0.447 72 D N 0.562 120.952 120.400 -0.016 0.000 2.104 72 D HA -0.149 4.490 4.640 -0.002 0.000 0.194 72 D C 2.185 178.484 176.300 -0.001 0.000 0.994 72 D CA 1.759 55.762 54.000 0.005 0.000 0.830 72 D CB -0.443 40.378 40.800 0.035 0.000 0.959 72 D HN 0.428 nan 8.370 nan 0.000 0.452 73 A N 0.585 123.411 122.820 0.011 0.000 1.972 73 A HA 0.002 4.321 4.320 -0.002 0.000 0.219 73 A C 2.247 179.816 177.584 -0.025 0.000 1.169 73 A CA 2.005 54.039 52.037 -0.005 0.000 0.635 73 A CB -0.724 18.277 19.000 0.002 0.000 0.810 73 A HN 0.231 nan 8.150 nan 0.000 0.446 74 A N -0.404 122.409 122.820 -0.012 0.000 1.877 74 A HA -0.031 4.288 4.320 -0.002 0.000 0.216 74 A C 2.232 179.770 177.584 -0.077 0.000 1.186 74 A CA 1.876 53.900 52.037 -0.022 0.000 0.620 74 A CB -0.994 18.042 19.000 0.061 0.000 0.822 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N 0.311 120.175 119.914 -0.083 0.000 2.295 75 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 75 V C 2.716 178.712 176.094 -0.163 0.000 1.049 75 V CA 2.059 64.265 62.300 -0.156 0.000 1.024 75 V CB -0.839 30.934 31.823 -0.083 0.000 0.648 75 V HN 0.451 nan 8.190 nan 0.000 0.447 76 R N 0.579 121.027 120.500 -0.088 0.000 2.120 76 R HA -0.083 4.256 4.340 -0.002 0.000 0.234 76 R C 2.427 178.679 176.300 -0.080 0.000 1.123 76 R CA 1.429 57.487 56.100 -0.069 0.000 0.975 76 R CB -1.386 28.893 30.300 -0.035 0.000 0.866 76 R HN 0.585 nan 8.270 nan 0.000 0.446 77 G N 1.174 109.924 108.800 -0.083 0.000 2.418 77 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 77 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 77 G C 1.643 176.480 174.900 -0.104 0.000 1.158 77 G CA 0.469 45.521 45.100 -0.079 0.000 0.771 77 G HN 0.219 nan 8.290 nan 0.000 0.545 78 I N 0.544 121.014 120.570 -0.165 0.000 2.163 78 I HA -0.184 3.985 4.170 -0.002 0.000 0.243 78 I C 2.658 178.663 176.117 -0.187 0.000 1.085 78 I CA 0.912 62.078 61.300 -0.225 0.000 1.347 78 I CB -0.199 37.526 38.000 -0.459 0.000 1.044 78 I HN 0.120 nan 8.210 nan 0.000 0.408 79 L N -0.085 121.023 121.223 -0.191 0.000 2.265 79 L HA -0.167 4.172 4.340 -0.002 0.000 0.215 79 L C 2.393 179.234 176.870 -0.048 0.000 1.117 79 L CA 1.156 55.937 54.840 -0.098 0.000 0.782 79 L CB -0.525 41.492 42.059 -0.070 0.000 0.914 79 L HN 0.202 nan 8.230 nan 0.000 0.441 80 R N -0.633 119.836 120.500 -0.052 0.000 2.276 80 R HA 0.044 4.383 4.340 -0.002 0.000 0.196 80 R C 0.703 176.987 176.300 -0.026 0.000 0.961 80 R CA -0.125 55.957 56.100 -0.031 0.000 1.024 80 R CB 0.024 30.306 30.300 -0.031 0.000 0.940 80 R HN 0.185 nan 8.270 nan 0.000 0.480 81 N N 0.699 119.379 118.700 -0.034 0.000 2.414 81 N HA 0.088 4.827 4.740 -0.002 0.000 0.256 81 N C 0.381 175.886 175.510 -0.008 0.000 1.029 81 N CA 0.028 53.064 53.050 -0.023 0.000 0.948 81 N CB 1.663 40.131 38.487 -0.031 0.000 1.102 81 N HN 0.054 nan 8.380 nan 0.000 0.496 82 A N 4.568 127.387 122.820 -0.002 0.000 2.019 82 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 82 A C 1.945 179.537 177.584 0.012 0.000 1.164 82 A CA 1.345 53.385 52.037 0.006 0.000 0.644 82 A CB -0.043 18.960 19.000 0.004 0.000 0.805 82 A HN 0.751 nan 8.150 nan 0.000 0.449 83 K N -0.743 119.663 120.400 0.010 0.000 2.186 83 K HA 0.171 4.490 4.320 -0.002 0.000 0.202 83 K C 1.631 178.247 176.600 0.026 0.000 1.052 83 K CA 0.860 57.157 56.287 0.016 0.000 0.965 83 K CB -0.122 32.387 32.500 0.014 0.000 0.746 83 K HN 0.464 nan 8.250 nan 0.000 0.457 84 L N 0.423 121.659 121.223 0.022 0.000 2.221 84 L HA 0.015 4.354 4.340 -0.002 0.000 0.202 84 L C 2.426 179.340 176.870 0.073 0.000 1.074 84 L CA 0.594 55.456 54.840 0.037 0.000 0.795 84 L CB -0.275 41.785 42.059 0.001 0.000 0.960 84 L HN 0.053 nan 8.230 nan 0.000 0.458 85 K N 0.859 121.288 120.400 0.049 0.000 2.020 85 K HA -0.181 4.138 4.320 -0.002 0.000 0.212 85 K C -0.510 176.169 176.600 0.132 0.000 1.050 85 K CA 1.878 58.217 56.287 0.087 0.000 0.929 85 K CB -0.849 31.679 32.500 0.047 0.000 0.714 85 K HN 0.161 nan 8.250 nan 0.000 0.443 86 P HA -0.136 nan 4.420 nan 0.000 0.216 86 P C 1.530 178.885 177.300 0.090 0.000 1.150 86 P CA 1.159 64.305 63.100 0.076 0.000 0.837 86 P CB -0.052 31.677 31.700 0.047 0.000 0.786 87 V N -0.918 119.058 119.914 0.103 0.000 2.307 87 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 87 V C 2.611 178.802 176.094 0.162 0.000 1.045 87 V CA 1.702 64.069 62.300 0.112 0.000 1.024 87 V CB -1.620 30.262 31.823 0.098 0.000 0.651 87 V HN -0.037 nan 8.190 nan 0.000 0.449 88 Y N 1.674 122.011 120.300 0.062 0.000 2.097 88 Y HA -0.278 4.271 4.550 -0.002 0.000 0.282 88 Y C 2.311 178.248 175.900 0.062 0.000 1.152 88 Y CA 2.211 60.352 58.100 0.068 0.000 1.136 88 Y CB -0.373 38.116 38.460 0.048 0.000 0.975 88 Y HN 0.293 nan 8.280 nan 0.000 0.498 89 D N -0.902 119.588 120.400 0.150 0.000 2.310 89 D HA -0.123 4.516 4.640 -0.002 0.000 0.212 89 D C 2.336 178.639 176.300 0.006 0.000 0.965 89 D CA 1.267 55.296 54.000 0.048 0.000 0.879 89 D CB -0.341 40.522 40.800 0.106 0.000 0.921 89 D HN 0.491 nan 8.370 nan 0.000 0.510 90 S N -0.658 115.062 115.700 0.032 0.000 2.489 90 S HA -0.005 4.464 4.470 -0.002 0.000 0.228 90 S C 0.977 175.611 174.600 0.057 0.000 0.995 90 S CA -0.030 58.196 58.200 0.043 0.000 0.934 90 S CB -0.148 63.085 63.200 0.055 0.000 0.771 90 S HN 0.098 nan 8.310 nan 0.000 0.522 91 L N 3.131 124.364 121.223 0.018 0.000 2.399 91 L HA 0.359 4.698 4.340 -0.002 0.000 0.266 91 L C 0.584 177.421 176.870 -0.056 0.000 1.114 91 L CA -0.922 53.936 54.840 0.031 0.000 0.804 91 L CB 0.485 42.540 42.059 -0.007 0.000 1.146 91 L HN 0.379 nan 8.230 nan 0.000 0.451 92 D N 1.314 121.687 120.400 -0.045 0.000 2.363 92 D HA 0.038 4.677 4.640 -0.002 0.000 0.240 92 D C 0.751 176.961 176.300 -0.151 0.000 1.236 92 D CA -0.091 53.855 54.000 -0.090 0.000 0.927 92 D CB 1.432 42.175 40.800 -0.095 0.000 1.150 92 D HN 0.589 nan 8.370 nan 0.000 0.458 93 A N 1.008 123.753 122.820 -0.124 0.000 1.969 93 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 93 A C 2.344 179.839 177.584 -0.148 0.000 1.169 93 A CA 1.153 53.123 52.037 -0.112 0.000 0.635 93 A CB -0.719 18.260 19.000 -0.035 0.000 0.810 93 A HN 0.452 nan 8.150 nan 0.000 0.445 94 V N -0.007 119.768 119.914 -0.232 0.000 2.307 94 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 94 V C 2.591 178.371 176.094 -0.523 0.000 1.045 94 V CA 2.171 64.186 62.300 -0.476 0.000 1.024 94 V CB -0.821 30.595 31.823 -0.678 0.000 0.651 94 V HN 0.528 nan 8.190 nan 0.000 0.449 95 R N -0.183 120.068 120.500 -0.414 0.000 2.096 95 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 95 R C 2.511 178.649 176.300 -0.271 0.000 1.127 95 R CA 1.309 57.190 56.100 -0.365 0.000 0.968 95 R CB -0.375 29.791 30.300 -0.224 0.000 0.861 95 R HN 0.464 nan 8.270 nan 0.000 0.440 96 R N -0.041 120.323 120.500 -0.226 0.000 2.127 96 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 96 R C 2.346 178.615 176.300 -0.052 0.000 1.134 96 R CA 1.472 57.455 56.100 -0.196 0.000 0.975 96 R CB -0.433 29.593 30.300 -0.457 0.000 0.865 96 R HN 0.294 nan 8.270 nan 0.000 0.447 97 C N -0.198 119.021 119.300 -0.135 0.000 2.429 97 C HA -0.060 4.399 4.460 -0.002 0.000 0.277 97 C C 2.916 177.794 174.990 -0.187 0.000 1.262 97 C CA 0.722 59.687 59.018 -0.088 0.000 1.733 97 C CB -0.923 26.829 27.740 0.021 0.000 2.010 97 C HN 0.593 nan 8.230 nan 0.000 0.483 98 A N 0.580 123.140 122.820 -0.434 0.000 1.933 98 A HA 0.030 4.349 4.320 -0.002 0.000 0.218 98 A C 2.357 179.670 177.584 -0.451 0.000 1.175 98 A CA 2.106 53.734 52.037 -0.681 0.000 0.628 98 A CB -0.841 17.229 19.000 -1.550 0.000 0.814 98 A HN 0.577 nan 8.150 nan 0.000 0.444 99 A N -0.030 122.681 122.820 -0.182 0.000 1.902 99 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 99 A C 2.112 179.769 177.584 0.123 0.000 1.181 99 A CA 1.556 53.731 52.037 0.231 0.000 0.623 99 A CB -0.603 18.636 19.000 0.399 0.000 0.818 99 A HN 0.500 nan 8.150 nan 0.000 0.443 100 I N -0.035 120.591 120.570 0.094 0.000 2.226 100 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 100 I C 2.517 178.671 176.117 0.062 0.000 1.100 100 I CA 1.303 62.640 61.300 0.062 0.000 1.374 100 I CB -0.443 37.576 38.000 0.031 0.000 1.057 100 I HN 0.419 nan 8.210 nan 0.000 0.413 101 N N 1.069 119.779 118.700 0.017 0.000 2.043 101 N HA -0.277 4.462 4.740 -0.002 0.000 0.193 101 N C 1.907 177.488 175.510 0.118 0.000 1.037 101 N CA 1.836 54.914 53.050 0.047 0.000 0.851 101 N CB -0.199 38.303 38.487 0.025 0.000 1.027 101 N HN 0.421 nan 8.380 nan 0.000 0.422 102 Q N 0.157 119.984 119.800 0.045 0.000 2.061 102 Q HA -0.101 4.238 4.340 -0.002 0.000 0.204 102 Q C 2.093 178.029 176.000 -0.108 0.000 0.984 102 Q CA 1.468 57.201 55.803 -0.116 0.000 0.846 102 Q CB -0.128 28.414 28.738 -0.328 0.000 0.902 102 Q HN 0.229 nan 8.270 nan 0.000 0.421 103 V N 0.308 120.201 119.914 -0.034 0.000 2.427 103 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 103 V C 1.912 178.034 176.094 0.048 0.000 1.051 103 V CA 1.833 64.119 62.300 -0.024 0.000 1.048 103 V CB -0.533 31.274 31.823 -0.025 0.000 0.666 103 V HN 0.539 nan 8.190 nan 0.000 0.456 104 F N 0.535 120.468 119.950 -0.028 0.000 2.126 104 F HA -0.264 4.263 4.527 0.000 0.000 0.299 104 F C 2.487 178.307 175.800 0.033 0.000 1.096 104 F CA 2.541 60.549 58.000 0.013 0.000 1.255 104 F CB -0.111 38.916 39.000 0.045 0.000 0.997 104 F HN 0.229 nan 8.300 nan 0.000 0.479 105 Q N -0.345 119.635 119.800 0.299 0.000 2.049 105 Q HA -0.145 4.194 4.340 -0.002 0.000 0.198 105 Q C 1.963 178.021 176.000 0.096 0.000 0.971 105 Q CA 1.634 57.577 55.803 0.234 0.000 0.833 105 Q CB 0.000 28.911 28.738 0.288 0.000 0.896 105 Q HN 0.472 nan 8.270 nan 0.000 0.434 106 M N -0.774 118.833 119.600 0.013 0.000 2.461 106 M HA 0.233 4.712 4.480 -0.002 0.000 0.255 106 M C 0.649 176.934 176.300 -0.024 0.000 1.137 106 M CA 0.529 55.822 55.300 -0.012 0.000 1.086 106 M CB 1.287 33.815 32.600 -0.121 0.000 1.356 106 M HN 0.313 nan 8.290 nan 0.000 0.487 107 G N 1.387 110.157 108.800 -0.050 0.000 2.814 107 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.677 107 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.677 107 G C -0.038 174.832 174.900 -0.049 0.000 1.429 107 G CA -0.249 44.816 45.100 -0.058 0.000 0.868 107 G HN 0.477 nan 8.290 nan 0.000 0.553 108 E N -0.428 119.745 120.200 -0.046 0.000 2.153 108 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 108 E C 2.702 179.296 176.600 -0.010 0.000 0.988 108 E CA 1.680 58.061 56.400 -0.033 0.000 0.811 108 E CB -0.148 29.531 29.700 -0.035 0.000 0.746 108 E HN 0.564 nan 8.360 nan 0.000 0.466 109 T N 0.152 114.702 114.554 -0.008 0.000 2.788 109 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 109 T C 1.902 176.624 174.700 0.038 0.000 1.044 109 T CA 1.158 63.264 62.100 0.010 0.000 1.139 109 T CB -0.450 68.420 68.868 0.003 0.000 0.867 109 T HN 0.382 nan 8.240 nan 0.000 0.454 110 G N 0.834 109.656 108.800 0.036 0.000 2.422 110 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.218 110 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.218 110 G C 1.520 176.505 174.900 0.142 0.000 1.146 110 G CA 0.634 45.781 45.100 0.078 0.000 0.769 110 G HN 0.468 nan 8.290 nan 0.000 0.547 111 V N 1.188 121.135 119.914 0.054 0.000 3.461 111 V HA 0.144 4.263 4.120 -0.002 0.000 0.267 111 V C 2.955 179.153 176.094 0.174 0.000 1.186 111 V CA 1.014 63.354 62.300 0.065 0.000 1.154 111 V CB -0.027 31.741 31.823 -0.091 0.000 0.802 111 V HN 0.450 nan 8.190 nan 0.000 0.474 112 A N 0.969 123.860 122.820 0.118 0.000 1.969 112 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 112 A C 2.294 179.926 177.584 0.080 0.000 1.169 112 A CA 1.596 53.681 52.037 0.080 0.000 0.635 112 A CB -0.744 18.282 19.000 0.043 0.000 0.810 112 A HN 0.532 nan 8.150 nan 0.000 0.445 113 G N -2.226 106.635 108.800 0.101 0.000 2.679 113 G HA2 0.065 4.024 3.960 -0.002 0.000 0.212 113 G HA3 0.065 4.024 3.960 -0.002 0.000 0.212 113 G C 0.636 175.415 174.900 -0.201 0.000 1.137 113 G CA 0.309 45.379 45.100 -0.051 0.000 0.787 113 G HN 0.427 nan 8.290 nan 0.000 0.534 114 F N 0.990 120.923 119.950 -0.029 0.000 2.668 114 F HA 0.208 4.734 4.527 -0.001 0.000 0.297 114 F C 2.199 177.974 175.800 -0.041 0.000 1.124 114 F CA -0.160 57.817 58.000 -0.039 0.000 1.353 114 F CB 0.069 39.022 39.000 -0.078 0.000 0.992 114 F HN -0.050 nan 8.300 nan 0.000 0.524 115 T N -0.336 114.253 114.554 0.059 0.000 2.653 115 T HA -0.248 4.101 4.350 -0.002 0.000 0.268 115 T C 1.918 176.627 174.700 0.015 0.000 1.035 115 T CA 1.855 63.974 62.100 0.030 0.000 1.154 115 T CB -0.154 68.718 68.868 0.005 0.000 0.862 115 T HN 0.259 nan 8.240 nan 0.000 0.441 116 N N 0.914 119.611 118.700 -0.004 0.000 2.188 116 N HA -0.003 4.736 4.740 -0.002 0.000 0.184 116 N C 2.200 177.713 175.510 0.005 0.000 1.018 116 N CA 0.949 53.993 53.050 -0.010 0.000 0.858 116 N CB -0.523 37.948 38.487 -0.027 0.000 0.989 116 N HN 0.303 nan 8.380 nan 0.000 0.426 117 S N 1.425 117.149 115.700 0.040 0.000 2.368 117 S HA 0.021 4.490 4.470 -0.002 0.000 0.225 117 S C 2.145 176.741 174.600 -0.008 0.000 1.030 117 S CA 0.587 58.815 58.200 0.045 0.000 0.999 117 S CB -0.300 62.991 63.200 0.152 0.000 0.844 117 S HN 0.235 nan 8.310 nan 0.000 0.459 118 L N 1.075 122.306 121.223 0.013 0.000 2.013 118 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 118 L C 2.789 179.652 176.870 -0.012 0.000 1.073 118 L CA 1.604 56.442 54.840 -0.003 0.000 0.753 118 L CB -0.505 41.568 42.059 0.023 0.000 0.890 118 L HN 0.275 nan 8.230 nan 0.000 0.432 119 R N 0.199 120.692 120.500 -0.013 0.000 2.083 119 R HA -0.189 4.150 4.340 -0.002 0.000 0.237 119 R C 2.359 178.627 176.300 -0.055 0.000 1.137 119 R CA 1.704 57.787 56.100 -0.028 0.000 0.951 119 R CB -0.167 30.118 30.300 -0.025 0.000 0.851 119 R HN 0.290 nan 8.270 nan 0.000 0.434 120 M N 0.313 119.880 119.600 -0.055 0.000 2.159 120 M HA -0.164 4.315 4.480 -0.002 0.000 0.263 120 M C 2.217 178.436 176.300 -0.135 0.000 1.063 120 M CA 1.459 56.707 55.300 -0.087 0.000 1.110 120 M CB -0.178 32.390 32.600 -0.053 0.000 1.374 120 M HN 0.201 nan 8.290 nan 0.000 0.411 121 L N -0.282 120.898 121.223 -0.071 0.000 2.056 121 L HA -0.221 4.118 4.340 -0.002 0.000 0.207 121 L C 2.672 179.498 176.870 -0.074 0.000 1.078 121 L CA 1.391 56.228 54.840 -0.005 0.000 0.749 121 L CB -0.633 41.457 42.059 0.052 0.000 0.901 121 L HN 0.391 nan 8.230 nan 0.000 0.433 122 Q N -0.017 119.751 119.800 -0.053 0.000 2.124 122 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 122 Q C 2.054 177.975 176.000 -0.132 0.000 0.977 122 Q CA 1.485 57.258 55.803 -0.051 0.000 0.850 122 Q CB 0.087 28.812 28.738 -0.021 0.000 0.901 122 Q HN 0.537 nan 8.270 nan 0.000 0.429 123 Q N -0.067 119.622 119.800 -0.184 0.000 2.472 123 Q HA -0.025 4.314 4.340 -0.002 0.000 0.208 123 Q C -0.317 175.440 176.000 -0.405 0.000 0.958 123 Q CA 0.418 56.086 55.803 -0.226 0.000 0.932 123 Q CB 0.319 28.951 28.738 -0.177 0.000 1.007 123 Q HN 0.219 nan 8.270 nan 0.000 0.508 124 K N 0.388 120.367 120.400 -0.701 0.000 3.117 124 K HA -0.200 4.119 4.320 -0.002 0.000 0.269 124 K C -0.722 175.092 176.600 -1.309 0.000 1.098 124 K CA 0.488 55.853 56.287 -1.536 0.000 0.785 124 K CB -1.305 30.606 32.500 -0.982 0.000 1.242 124 K HN 0.270 nan 8.250 nan 0.000 0.491 125 R N 0.315 120.377 120.500 -0.730 0.000 3.235 125 R HA 0.076 4.415 4.340 -0.002 0.000 0.232 125 R C 0.649 176.837 176.300 -0.186 0.000 1.475 125 R CA -0.214 55.659 56.100 -0.377 0.000 1.405 125 R CB -0.181 29.998 30.300 -0.203 0.000 1.266 125 R HN 0.309 nan 8.270 nan 0.000 0.650 126 W N 0.500 121.807 121.300 0.012 0.000 2.381 126 W HA -0.120 4.541 4.660 0.001 0.000 0.301 126 W C 1.249 177.784 176.519 0.028 0.000 1.205 126 W CA 0.225 57.586 57.345 0.026 0.000 1.285 126 W CB 0.116 29.596 29.460 0.034 0.000 1.133 126 W HN 0.380 nan 8.180 nan 0.000 0.521 127 D N 0.253 120.792 120.400 0.232 0.000 2.123 127 D HA -0.137 4.502 4.640 -0.002 0.000 0.200 127 D C 1.774 178.130 176.300 0.094 0.000 0.976 127 D CA 1.329 55.414 54.000 0.143 0.000 0.831 127 D CB -0.395 40.464 40.800 0.099 0.000 0.974 127 D HN 0.225 nan 8.370 nan 0.000 0.469 128 E N 0.522 120.758 120.200 0.060 0.000 2.051 128 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 128 E C 2.097 178.722 176.600 0.041 0.000 0.991 128 E CA 1.065 57.482 56.400 0.028 0.000 0.799 128 E CB -0.086 29.610 29.700 -0.007 0.000 0.748 128 E HN 0.204 nan 8.360 nan 0.000 0.449 129 A N 1.561 124.418 122.820 0.061 0.000 1.883 129 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 129 A C 2.424 180.066 177.584 0.098 0.000 1.186 129 A CA 1.945 54.023 52.037 0.069 0.000 0.624 129 A CB -0.860 18.199 19.000 0.099 0.000 0.822 129 A HN 0.311 nan 8.150 nan 0.000 0.444 130 A N -0.664 122.239 122.820 0.139 0.000 1.908 130 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 130 A C 2.252 179.891 177.584 0.092 0.000 1.181 130 A CA 1.899 54.024 52.037 0.147 0.000 0.627 130 A CB -1.034 18.059 19.000 0.155 0.000 0.818 130 A HN 0.431 nan 8.150 nan 0.000 0.445 131 V N 1.150 121.098 119.914 0.056 0.000 2.287 131 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 131 V C 2.511 178.614 176.094 0.015 0.000 1.053 131 V CA 2.231 64.538 62.300 0.012 0.000 1.027 131 V CB -0.932 30.894 31.823 0.006 0.000 0.646 131 V HN 0.762 nan 8.190 nan 0.000 0.447 132 N N 0.009 118.734 118.700 0.041 0.000 2.188 132 N HA -0.113 4.626 4.740 -0.002 0.000 0.184 132 N C 1.874 177.454 175.510 0.116 0.000 1.018 132 N CA 1.217 54.294 53.050 0.046 0.000 0.858 132 N CB -0.030 38.479 38.487 0.036 0.000 0.989 132 N HN 0.436 nan 8.380 nan 0.000 0.426 133 L N 0.711 122.053 121.223 0.197 0.000 2.131 133 L HA -0.090 4.249 4.340 -0.002 0.000 0.210 133 L C 2.427 179.565 176.870 0.448 0.000 1.092 133 L CA 1.104 56.198 54.840 0.423 0.000 0.759 133 L CB -0.289 42.025 42.059 0.425 0.000 0.903 133 L HN 0.164 nan 8.230 nan 0.000 0.435 134 A N -0.692 122.216 122.820 0.146 0.000 2.119 134 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 134 A C 1.290 178.809 177.584 -0.108 0.000 1.152 134 A CA 0.510 52.446 52.037 -0.168 0.000 0.708 134 A CB -0.198 18.460 19.000 -0.571 0.000 0.805 134 A HN 0.226 nan 8.150 nan 0.000 0.460 135 K N 1.929 122.333 120.400 0.005 0.000 2.480 135 K HA 0.218 4.537 4.320 -0.002 0.000 0.241 135 K C -0.602 176.029 176.600 0.052 0.000 1.261 135 K CA 0.248 56.538 56.287 0.005 0.000 1.193 135 K CB -0.251 32.237 32.500 -0.020 0.000 1.598 135 K HN 0.506 nan 8.250 nan 0.000 0.278 136 S N -1.179 114.611 115.700 0.150 0.000 2.547 136 S HA 0.261 4.730 4.470 -0.002 0.000 0.270 136 S C 0.530 175.289 174.600 0.265 0.000 1.150 136 S CA -1.161 57.165 58.200 0.209 0.000 0.850 136 S CB 1.991 65.466 63.200 0.458 0.000 1.118 136 S HN 0.476 nan 8.310 nan 0.000 0.461 137 R N 0.095 120.729 120.500 0.224 0.000 2.103 137 R HA -0.154 4.185 4.340 -0.002 0.000 0.242 137 R C 1.842 178.329 176.300 0.312 0.000 1.142 137 R CA 2.304 58.535 56.100 0.219 0.000 0.960 137 R CB -0.512 29.895 30.300 0.178 0.000 0.858 137 R HN 0.804 nan 8.270 nan 0.000 0.439 138 W N 0.664 122.107 121.300 0.238 0.000 2.301 138 W HA -0.331 4.328 4.660 -0.001 0.000 0.325 138 W C 1.954 178.590 176.519 0.195 0.000 1.250 138 W CA 2.092 59.580 57.345 0.238 0.000 1.261 138 W CB -1.133 28.541 29.460 0.356 0.000 1.157 138 W HN 0.218 nan 8.180 nan 0.000 0.473 139 Y N 1.463 121.756 120.300 -0.012 0.000 2.145 139 Y HA -0.283 4.265 4.550 -0.002 0.000 0.286 139 Y C 2.277 178.086 175.900 -0.151 0.000 1.145 139 Y CA 2.798 60.726 58.100 -0.286 0.000 1.148 139 Y CB -0.996 37.398 38.460 -0.109 0.000 0.981 139 Y HN 0.035 nan 8.280 nan 0.000 0.507 140 N N -0.603 118.182 118.700 0.141 0.000 2.223 140 N HA -0.183 4.556 4.740 -0.002 0.000 0.185 140 N C 1.615 177.098 175.510 -0.045 0.000 1.016 140 N CA 1.435 54.529 53.050 0.074 0.000 0.863 140 N CB -0.058 38.504 38.487 0.124 0.000 0.983 140 N HN 0.398 nan 8.380 nan 0.000 0.429 141 Q N -0.659 119.120 119.800 -0.035 0.000 2.204 141 Q HA 0.064 4.403 4.340 -0.002 0.000 0.198 141 Q C 0.482 176.423 176.000 -0.099 0.000 0.946 141 Q CA 0.998 56.781 55.803 -0.034 0.000 0.859 141 Q CB 0.116 28.874 28.738 0.033 0.000 0.946 141 Q HN 0.423 nan 8.270 nan 0.000 0.474 142 T N -1.621 112.816 114.554 -0.194 0.000 3.466 142 T HA 0.293 4.642 4.350 -0.002 0.000 0.297 142 T C -2.276 172.139 174.700 -0.476 0.000 1.640 142 T CA -1.564 60.388 62.100 -0.248 0.000 1.631 142 T CB 1.320 70.108 68.868 -0.134 0.000 0.928 142 T HN -0.097 nan 8.240 nan 0.000 0.688 143 P HA -0.025 nan 4.420 nan 0.000 0.217 143 P C 0.798 177.743 177.300 -0.593 0.000 1.151 143 P CA 0.945 63.508 63.100 -0.894 0.000 0.828 143 P CB 0.354 31.645 31.700 -0.681 0.000 0.788 144 D N -0.261 119.937 120.400 -0.337 0.000 2.117 144 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 144 D C 2.220 178.399 176.300 -0.203 0.000 0.982 144 D CA 0.903 54.770 54.000 -0.222 0.000 0.828 144 D CB -0.433 40.279 40.800 -0.147 0.000 0.967 144 D HN 0.179 nan 8.370 nan 0.000 0.464 145 R N 0.819 121.205 120.500 -0.190 0.000 2.075 145 R HA -0.045 4.294 4.340 -0.002 0.000 0.232 145 R C 2.102 178.318 176.300 -0.141 0.000 1.126 145 R CA 1.351 57.390 56.100 -0.101 0.000 0.963 145 R CB -0.126 30.169 30.300 -0.009 0.000 0.858 145 R HN 0.064 nan 8.270 nan 0.000 0.435 146 A N 1.393 123.962 122.820 -0.419 0.000 1.933 146 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 146 A C 1.990 179.443 177.584 -0.219 0.000 1.175 146 A CA 1.500 53.127 52.037 -0.682 0.000 0.628 146 A CB -0.329 17.800 19.000 -1.452 0.000 0.814 146 A HN 0.353 nan 8.150 nan 0.000 0.444 147 K N -0.588 119.716 120.400 -0.160 0.000 2.103 147 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 147 K C 2.321 178.933 176.600 0.020 0.000 1.048 147 K CA 1.582 57.888 56.287 0.033 0.000 0.930 147 K CB -0.188 32.315 32.500 0.006 0.000 0.716 147 K HN 0.420 nan 8.250 nan 0.000 0.444 148 R N 0.291 120.761 120.500 -0.050 0.000 2.066 148 R HA -0.074 4.265 4.340 -0.002 0.000 0.232 148 R C 2.345 178.713 176.300 0.113 0.000 1.131 148 R CA 1.164 57.203 56.100 -0.103 0.000 0.955 148 R CB -0.380 29.691 30.300 -0.381 0.000 0.851 148 R HN 0.011 nan 8.270 nan 0.000 0.432 149 V N 1.525 121.571 119.914 0.220 0.000 2.295 149 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 149 V C 2.290 178.568 176.094 0.306 0.000 1.049 149 V CA 1.680 64.162 62.300 0.303 0.000 1.024 149 V CB -0.384 31.742 31.823 0.504 0.000 0.648 149 V HN 0.268 nan 8.190 nan 0.000 0.447 150 I N -0.038 120.767 120.570 0.393 0.000 2.226 150 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 150 I C 2.554 178.826 176.117 0.258 0.000 1.100 150 I CA 1.847 63.400 61.300 0.421 0.000 1.374 150 I CB -0.675 37.530 38.000 0.342 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N 0.171 114.814 114.554 0.149 0.000 2.759 151 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 151 T C 1.877 176.587 174.700 0.016 0.000 1.042 151 T CA 2.045 64.189 62.100 0.074 0.000 1.140 151 T CB -0.325 68.566 68.868 0.039 0.000 0.864 151 T HN 0.415 nan 8.240 nan 0.000 0.455 152 T N 1.432 115.985 114.554 -0.001 0.000 2.708 152 T HA -0.008 4.341 4.350 -0.002 0.000 0.266 152 T C 1.621 176.172 174.700 -0.248 0.000 1.037 152 T CA 1.041 63.031 62.100 -0.183 0.000 1.146 152 T CB -0.614 68.118 68.868 -0.227 0.000 0.865 152 T HN 0.381 nan 8.240 nan 0.000 0.435 153 F N 1.134 121.030 119.950 -0.089 0.000 2.161 153 F HA -0.082 4.445 4.527 -0.001 0.000 0.300 153 F C 2.807 178.488 175.800 -0.198 0.000 1.089 153 F CA 1.013 58.946 58.000 -0.111 0.000 1.282 153 F CB -0.123 38.912 39.000 0.057 0.000 1.010 153 F HN -0.019 nan 8.300 nan 0.000 0.485 154 R N 0.169 120.725 120.500 0.094 0.000 2.073 154 R HA -0.133 4.206 4.340 -0.002 0.000 0.229 154 R C 2.045 178.236 176.300 -0.181 0.000 1.120 154 R CA 1.956 58.084 56.100 0.047 0.000 0.967 154 R CB -0.307 30.052 30.300 0.100 0.000 0.862 154 R HN 0.361 nan 8.270 nan 0.000 0.436 155 T N -4.779 109.641 114.554 -0.222 0.000 2.990 155 T HA 0.214 4.563 4.350 -0.002 0.000 0.249 155 T C 1.279 175.766 174.700 -0.355 0.000 1.039 155 T CA 0.462 62.417 62.100 -0.241 0.000 1.036 155 T CB 0.700 69.489 68.868 -0.133 0.000 0.994 155 T HN 0.352 nan 8.240 nan 0.000 0.489 156 G N 2.032 110.566 108.800 -0.443 0.000 2.179 156 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.257 156 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.257 156 G C 0.246 174.901 174.900 -0.408 0.000 1.010 156 G CA 0.873 45.694 45.100 -0.464 0.000 0.736 156 G HN 1.238 nan 8.290 nan 0.000 0.513 157 T N -4.554 109.785 114.554 -0.359 0.000 2.927 157 T HA 0.586 4.935 4.350 -0.002 0.000 0.286 157 T C 0.433 174.930 174.700 -0.338 0.000 1.040 157 T CA -0.549 61.379 62.100 -0.287 0.000 1.010 157 T CB 1.416 70.224 68.868 -0.099 0.000 1.177 157 T HN 0.284 nan 8.240 nan 0.000 0.546 158 W N 0.238 121.540 121.300 0.003 0.000 3.325 158 W HA 0.257 4.914 4.660 -0.004 0.000 0.370 158 W C 0.810 177.387 176.519 0.097 0.000 1.169 158 W CA -0.586 56.796 57.345 0.061 0.000 1.874 158 W CB 0.062 29.541 29.460 0.032 0.000 1.076 158 W HN 0.740 nan 8.180 nan 0.000 0.684 159 D N 0.804 121.324 120.400 0.200 0.000 2.158 159 D HA -0.208 4.431 4.640 -0.002 0.000 0.197 159 D C 2.211 178.577 176.300 0.111 0.000 0.995 159 D CA 1.645 55.722 54.000 0.129 0.000 0.846 159 D CB -0.438 40.396 40.800 0.057 0.000 0.941 159 D HN 0.182 nan 8.370 nan 0.000 0.456 160 A N -0.860 122.025 122.820 0.109 0.000 2.209 160 A HA -0.089 4.230 4.320 -0.002 0.000 0.212 160 A C 1.038 178.487 177.584 -0.226 0.000 1.158 160 A CA 0.628 52.623 52.037 -0.070 0.000 0.742 160 A CB -0.414 18.498 19.000 -0.148 0.000 0.790 160 A HN 0.280 nan 8.150 nan 0.000 0.472 161 Y N -0.153 120.227 120.300 0.134 0.000 2.481 161 Y HA 0.168 4.717 4.550 -0.002 0.000 0.247 161 Y C 0.781 176.710 175.900 0.049 0.000 1.151 161 Y CA 0.026 58.187 58.100 0.103 0.000 1.238 161 Y CB 0.237 38.791 38.460 0.156 0.000 1.179 161 Y HN 0.454 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.154 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.337 56.287 0.083 0.000 0.838 162 K CB 0.000 32.524 32.500 0.040 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543