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 3sgq_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.100 176.117 -0.028 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 16 I CB 0.000 38.011 38.000 0.018 0.000 1.214 17 S N 4.316 119.981 115.700 -0.058 0.000 2.740 17 S HA 0.813 5.284 4.470 0.001 0.000 0.300 17 S C -0.012 174.512 174.600 -0.126 0.000 1.147 17 S CA -0.220 57.933 58.200 -0.078 0.000 0.871 17 S CB 1.541 64.692 63.200 -0.082 0.000 1.173 17 S HN 1.035 nan 8.310 nan 0.000 0.510 18 G N -0.295 108.410 108.800 -0.157 0.000 2.305 18 G HA2 0.500 4.461 3.960 0.001 0.000 0.243 18 G HA3 0.500 4.461 3.960 0.001 0.000 0.243 18 G C 0.730 175.507 174.900 -0.205 0.000 1.288 18 G CA 0.350 45.302 45.100 -0.247 0.000 0.901 18 G HN 1.856 nan 8.290 nan 0.000 0.516 30 A N 0.737 123.504 122.820 -0.089 0.000 2.407 30 A HA 0.636 4.957 4.320 0.001 0.000 0.248 30 A C 0.305 177.786 177.584 -0.171 0.000 1.082 30 A CA -0.116 51.817 52.037 -0.174 0.000 0.785 30 A CB -0.085 18.833 19.000 -0.136 0.000 1.020 30 A HN 0.493 nan 8.150 nan 0.000 0.489 31 I N -1.283 119.139 120.570 -0.246 0.000 2.582 31 I HA 0.731 4.902 4.170 0.001 0.000 0.292 31 I C -1.650 174.543 176.117 0.127 0.000 1.066 31 I CA -0.881 60.435 61.300 0.027 0.000 1.053 31 I CB 1.883 39.865 38.000 -0.031 0.000 1.241 31 I HN 0.532 nan 8.210 nan 0.000 0.421 32 Y N 3.323 123.948 120.300 0.542 0.000 2.409 32 Y HA 0.676 5.228 4.550 0.003 0.000 0.343 32 Y C 0.512 176.632 175.900 0.367 0.000 0.973 32 Y CA -0.505 57.853 58.100 0.429 0.000 1.064 32 Y CB 2.312 40.942 38.460 0.283 0.000 1.207 32 Y HN 0.829 nan 8.280 nan 0.000 0.452 33 S N 0.087 115.850 115.700 0.105 0.000 2.837 33 S HA 0.714 5.185 4.470 0.001 0.000 0.314 33 S C -0.050 174.552 174.600 0.002 0.000 1.098 33 S CA -0.609 57.351 58.200 -0.400 0.000 0.903 33 S CB 0.802 63.192 63.200 -1.350 0.000 1.310 33 S HN 0.670 nan 8.310 nan 0.000 0.581 40 G N 0.848 109.674 108.800 0.043 0.000 2.578 40 G HA2 0.633 4.593 3.960 0.001 0.000 0.302 40 G HA3 0.633 4.593 3.960 0.001 0.000 0.302 40 G C -2.012 172.964 174.900 0.126 0.000 1.243 40 G CA -0.711 44.441 45.100 0.086 0.000 0.843 40 G HN 0.475 nan 8.290 nan 0.000 0.486 41 R N -1.041 119.499 120.500 0.067 0.000 2.562 41 R HA 0.711 5.052 4.340 0.001 0.000 0.298 41 R C -0.838 175.449 176.300 -0.021 0.000 0.961 41 R CA -0.356 55.703 56.100 -0.067 0.000 0.881 41 R CB 1.425 31.587 30.300 -0.231 0.000 1.159 41 R HN 0.636 nan 8.270 nan 0.000 0.450 42 c N 0.426 119.019 118.600 -0.013 0.000 3.277 42 c HA 0.682 5.252 4.570 0.001 0.000 0.367 42 c C -0.606 173.410 174.090 -0.123 0.000 1.949 42 c CA -0.519 55.792 56.329 -0.029 0.000 1.428 42 c CB 2.291 44.803 42.510 0.004 0.000 2.409 42 c HN 0.842 nan 8.230 nan 0.000 0.460 43 S N 0.155 115.774 115.700 -0.134 0.000 2.542 43 S HA 0.599 5.070 4.470 0.001 0.000 0.293 43 S C -0.997 173.462 174.600 -0.235 0.000 1.089 43 S CA -0.351 57.748 58.200 -0.168 0.000 0.961 43 S CB 1.362 64.496 63.200 -0.110 0.000 1.062 43 S HN 0.583 nan 8.310 nan 0.000 0.483 44 L N 2.871 123.904 121.223 -0.316 0.000 2.410 44 L HA 0.432 4.772 4.340 0.001 0.000 0.273 44 L C 1.252 177.951 176.870 -0.284 0.000 1.152 44 L CA 0.245 54.831 54.840 -0.423 0.000 0.855 44 L CB 0.471 42.198 42.059 -0.552 0.000 1.129 44 L HN 0.894 nan 8.230 nan 0.000 0.463 45 G N 4.511 113.195 108.800 -0.194 0.000 2.572 45 G HA2 0.055 4.016 3.960 0.001 0.000 0.214 45 G HA3 0.055 4.016 3.960 0.001 0.000 0.214 45 G C -0.236 174.332 174.900 -0.553 0.000 1.246 45 G CA 0.049 44.956 45.100 -0.321 0.000 0.835 45 G HN 0.451 nan 8.290 nan 0.000 0.551 46 F N -0.163 119.822 119.950 0.058 0.000 2.588 46 F HA 0.479 5.007 4.527 0.001 0.000 0.310 46 F C -0.124 175.758 175.800 0.137 0.000 1.082 46 F CA -1.211 56.815 58.000 0.044 0.000 0.929 46 F CB 1.671 40.689 39.000 0.030 0.000 1.254 46 F HN -0.077 nan 8.300 nan 0.000 0.455 47 N N -0.121 118.759 118.700 0.301 0.000 2.379 47 N HA 0.094 4.835 4.740 0.001 0.000 0.260 47 N C 0.905 176.639 175.510 0.373 0.000 1.254 47 N CA 0.153 53.431 53.050 0.379 0.000 0.958 47 N CB 1.007 39.648 38.487 0.257 0.000 1.208 47 N HN 0.644 nan 8.380 nan 0.000 0.532 48 S N -1.716 113.883 115.700 -0.169 0.000 2.626 48 S HA -0.067 4.404 4.470 0.001 0.000 0.245 48 S C 0.482 174.900 174.600 -0.302 0.000 0.973 48 S CA 0.428 58.500 58.200 -0.213 0.000 0.959 48 S CB -0.656 62.491 63.200 -0.089 0.000 0.762 48 S HN 0.427 nan 8.310 nan 0.000 0.539 49 T N 2.287 116.659 114.554 -0.303 0.000 2.767 49 T HA 0.469 4.820 4.350 0.001 0.000 0.284 49 T C -0.878 173.553 174.700 -0.448 0.000 0.973 49 T CA -0.352 61.562 62.100 -0.310 0.000 0.996 49 T CB 0.410 69.153 68.868 -0.209 0.000 0.927 49 T HN 0.219 nan 8.240 nan 0.000 0.456 50 Y N 2.249 122.453 120.300 -0.161 0.000 2.323 50 Y HA 0.582 5.132 4.550 0.001 0.000 0.331 50 Y C -0.179 175.730 175.900 0.015 0.000 1.092 50 Y CA -0.550 57.567 58.100 0.028 0.000 1.150 50 Y CB 0.946 39.429 38.460 0.039 0.000 1.200 50 Y HN 0.620 nan 8.280 nan 0.000 0.472 51 Y N 1.552 122.124 120.300 0.453 0.000 2.818 51 Y HA 0.593 5.144 4.550 0.002 0.000 0.322 51 Y C -1.005 175.059 175.900 0.272 0.000 1.323 51 Y CA -1.593 56.604 58.100 0.161 0.000 1.090 51 Y CB 1.763 40.211 38.460 -0.019 0.000 1.328 51 Y HN 0.408 nan 8.280 nan 0.000 0.482 52 F N -0.533 119.472 119.950 0.092 0.000 2.599 52 F HA 0.835 5.362 4.527 -0.000 0.000 0.311 52 F C -2.103 173.686 175.800 -0.019 0.000 1.076 52 F CA -1.543 56.490 58.000 0.054 0.000 0.937 52 F CB 0.804 39.771 39.000 -0.054 0.000 1.282 52 F HN 0.205 nan 8.300 nan 0.000 0.460 53 L N 2.252 123.686 121.223 0.351 0.000 2.343 53 L HA 0.786 5.127 4.340 0.001 0.000 0.275 53 L C 0.224 177.240 176.870 0.244 0.000 1.056 53 L CA -0.475 54.508 54.840 0.238 0.000 0.804 53 L CB 1.835 44.061 42.059 0.279 0.000 1.203 53 L HN 1.031 nan 8.230 nan 0.000 0.440 54 T N 0.511 115.137 114.554 0.121 0.000 2.645 54 T HA 0.634 4.985 4.350 0.001 0.000 0.300 54 T C -1.296 173.404 174.700 0.001 0.000 1.210 54 T CA -0.117 61.992 62.100 0.016 0.000 1.034 54 T CB 1.344 70.144 68.868 -0.113 0.000 1.537 54 T HN 0.658 nan 8.240 nan 0.000 0.492 55 A N 0.185 122.933 122.820 -0.120 0.000 2.425 55 A HA 0.550 4.871 4.320 0.001 0.000 0.249 55 A C 1.561 179.001 177.584 -0.240 0.000 1.084 55 A CA 0.422 52.333 52.037 -0.210 0.000 0.781 55 A CB -0.167 18.502 19.000 -0.552 0.000 1.019 55 A HN 1.105 nan 8.150 nan 0.000 0.490 56 G N 0.633 109.364 108.800 -0.115 0.000 2.422 56 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 56 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 56 G C 1.225 175.994 174.900 -0.218 0.000 1.140 56 G CA 1.193 46.264 45.100 -0.048 0.000 0.775 56 G HN 1.044 nan 8.290 nan 0.000 0.545 57 H N -0.848 117.929 119.070 -0.488 0.000 2.491 57 H HA 0.018 4.575 4.556 0.001 0.000 0.290 57 H C 2.075 177.231 175.328 -0.286 0.000 1.050 57 H CA 1.102 56.648 56.048 -0.836 0.000 1.309 57 H CB -0.717 28.075 29.762 -1.617 0.000 1.392 57 H HN 0.317 nan 8.280 nan 0.000 0.554 58 c N 1.563 119.884 118.600 -0.464 0.000 2.492 58 c HA -0.035 4.536 4.570 0.001 0.000 0.279 58 c C 2.965 177.221 174.090 0.277 0.000 1.335 58 c CA 1.324 57.639 56.329 -0.024 0.000 1.734 58 c CB -0.571 41.900 42.510 -0.065 0.000 2.027 58 c HN 0.821 nan 8.230 nan 0.000 0.496 59 T N -1.404 113.242 114.554 0.153 0.000 3.067 59 T HA -0.022 4.329 4.350 0.001 0.000 0.261 59 T C 0.368 175.185 174.700 0.195 0.000 1.110 59 T CA 0.539 62.818 62.100 0.300 0.000 1.113 59 T CB -0.280 68.680 68.868 0.153 0.000 0.917 59 T HN 0.484 nan 8.240 nan 0.000 0.499 63 A N 0.188 123.013 122.820 0.009 0.000 2.325 63 A HA 0.846 5.167 4.320 0.001 0.000 0.333 63 A C 1.004 178.534 177.584 -0.091 0.000 1.155 63 A CA 0.529 52.496 52.037 -0.118 0.000 0.814 63 A CB 1.398 20.263 19.000 -0.226 0.000 1.206 63 A HN 0.734 nan 8.150 nan 0.000 0.482 64 T N -1.517 112.920 114.554 -0.196 0.000 3.238 64 T HA 0.212 4.563 4.350 0.001 0.000 0.242 64 T C 0.693 175.260 174.700 -0.222 0.000 0.980 64 T CA 0.999 63.022 62.100 -0.129 0.000 1.235 64 T CB -0.466 68.351 68.868 -0.085 0.000 1.069 64 T HN 0.536 nan 8.240 nan 0.000 0.407 65 T N 1.722 116.043 114.554 -0.389 0.000 2.907 65 T HA 0.559 4.909 4.350 0.001 0.000 0.284 65 T C -1.516 172.615 174.700 -0.948 0.000 1.004 65 T CA -0.494 61.241 62.100 -0.608 0.000 1.063 65 T CB 0.875 69.275 68.868 -0.779 0.000 0.992 65 T HN 0.453 nan 8.240 nan 0.000 0.483 66 W N 1.223 122.169 121.300 -0.589 0.000 2.785 66 W HA 0.594 5.256 4.660 0.003 0.000 0.333 66 W C -0.933 175.364 176.519 -0.371 0.000 1.062 66 W CA -0.811 56.383 57.345 -0.252 0.000 1.233 66 W CB 1.274 30.763 29.460 0.048 0.000 1.413 66 W HN 0.490 nan 8.180 nan 0.000 0.489 67 W N 1.566 123.096 121.300 0.383 0.000 2.781 67 W HA 0.708 5.367 4.660 -0.002 0.000 0.345 67 W C 0.056 176.790 176.519 0.359 0.000 1.085 67 W CA -1.504 56.012 57.345 0.285 0.000 1.198 67 W CB 1.491 31.044 29.460 0.155 0.000 1.423 67 W HN 0.436 nan 8.180 nan 0.000 0.532 79 S N -0.812 114.276 115.700 -1.020 0.000 2.399 79 S HA -0.058 4.413 4.470 0.001 0.000 0.231 79 S C 1.810 176.095 174.600 -0.525 0.000 1.022 79 S CA 1.125 58.748 58.200 -0.962 0.000 0.983 79 S CB -0.636 62.267 63.200 -0.496 0.000 0.803 79 S HN 0.868 nan 8.310 nan 0.000 0.480 80 A N 1.164 123.758 122.820 -0.377 0.000 2.067 80 A HA 0.149 4.470 4.320 0.001 0.000 0.219 80 A C 1.192 178.555 177.584 -0.367 0.000 1.158 80 A CA 0.873 52.740 52.037 -0.283 0.000 0.661 80 A CB -0.493 18.400 19.000 -0.178 0.000 0.801 80 A HN 0.325 nan 8.150 nan 0.000 0.452 81 R N -1.639 118.575 120.500 -0.476 0.000 3.423 81 R HA -0.122 4.218 4.340 0.001 0.000 0.271 81 R C 0.919 176.930 176.300 -0.481 0.000 1.093 81 R CA 1.319 56.873 56.100 -0.910 0.000 0.730 81 R CB -2.953 26.532 30.300 -1.358 0.000 1.190 81 R HN 0.836 nan 8.270 nan 0.000 0.437 82 T N -6.654 107.841 114.554 -0.098 0.000 2.990 82 T HA 0.189 4.540 4.350 0.001 0.000 0.250 82 T C 0.603 175.422 174.700 0.199 0.000 1.041 82 T CA 0.551 62.677 62.100 0.044 0.000 1.010 82 T CB 0.617 69.477 68.868 -0.013 0.000 1.003 82 T HN 0.105 nan 8.240 nan 0.000 0.499 83 T N 2.804 117.533 114.554 0.292 0.000 2.842 83 T HA 0.595 4.945 4.350 0.001 0.000 0.308 83 T C -0.433 174.495 174.700 0.380 0.000 1.041 83 T CA -0.456 61.808 62.100 0.274 0.000 0.964 83 T CB 1.478 70.460 68.868 0.190 0.000 0.972 83 T HN 0.102 nan 8.240 nan 0.000 0.460 84 V N 5.425 125.497 119.914 0.264 0.000 2.583 84 V HA 0.249 4.369 4.120 0.001 0.000 0.287 84 V C 1.065 177.211 176.094 0.086 0.000 1.051 84 V CA -0.049 62.268 62.300 0.028 0.000 1.010 84 V CB 1.100 32.917 31.823 -0.010 0.000 0.988 84 V HN 0.839 nan 8.190 nan 0.000 0.478 85 L N 3.273 124.541 121.223 0.075 0.000 2.349 85 L HA 0.562 4.903 4.340 0.001 0.000 0.200 85 L C 1.104 178.071 176.870 0.161 0.000 1.064 85 L CA 1.021 56.004 54.840 0.237 0.000 0.821 85 L CB 0.068 42.339 42.059 0.354 0.000 1.027 85 L HN 0.856 nan 8.230 nan 0.000 0.476 86 G N -0.702 108.113 108.800 0.025 0.000 2.335 86 G HA2 0.350 4.311 3.960 0.001 0.000 0.291 86 G HA3 0.350 4.311 3.960 0.001 0.000 0.291 86 G C -1.383 173.482 174.900 -0.058 0.000 1.261 86 G CA 0.091 45.160 45.100 -0.052 0.000 0.871 86 G HN -0.022 nan 8.290 nan 0.000 0.491 87 T N -2.093 112.419 114.554 -0.070 0.000 2.893 87 T HA 0.640 4.991 4.350 0.001 0.000 0.291 87 T C 0.035 174.728 174.700 -0.011 0.000 1.028 87 T CA -0.234 61.854 62.100 -0.021 0.000 0.995 87 T CB 1.519 70.355 68.868 -0.052 0.000 1.051 87 T HN 0.732 nan 8.240 nan 0.000 0.470 88 T N 2.747 117.354 114.554 0.089 0.000 2.905 88 T HA 0.150 4.501 4.350 0.001 0.000 0.299 88 T C 1.026 175.717 174.700 -0.015 0.000 1.024 88 T CA -0.169 61.966 62.100 0.058 0.000 1.151 88 T CB 0.456 69.420 68.868 0.160 0.000 0.987 88 T HN 0.743 nan 8.240 nan 0.000 0.535 89 S N 1.185 116.839 115.700 -0.077 0.000 2.549 89 S HA 0.437 4.908 4.470 0.001 0.000 0.225 89 S C 0.835 175.361 174.600 -0.122 0.000 1.039 89 S CA -0.065 58.089 58.200 -0.078 0.000 0.942 89 S CB 0.745 63.916 63.200 -0.049 0.000 0.881 89 S HN 1.025 nan 8.310 nan 0.000 0.503 90 G N 0.268 108.981 108.800 -0.144 0.000 2.632 90 G HA2 0.576 4.537 3.960 0.001 0.000 0.292 90 G HA3 0.576 4.537 3.960 0.001 0.000 0.292 90 G C -1.238 173.704 174.900 0.069 0.000 1.465 90 G CA -0.198 44.874 45.100 -0.048 0.000 0.824 90 G HN 0.123 nan 8.290 nan 0.000 0.509 100 N N -1.145 117.422 118.700 -0.220 0.000 2.858 100 N HA -0.140 4.601 4.740 0.001 0.000 0.221 100 N C 0.405 175.941 175.510 0.045 0.000 0.175 100 N CA 2.043 55.113 53.050 0.034 0.000 4.001 100 N CB -1.500 37.032 38.487 0.075 0.000 0.946 100 N HN 0.572 nan 8.380 nan 0.000 0.234 101 N N 1.563 120.248 118.700 -0.025 0.000 2.725 101 N HA 0.373 5.113 4.740 0.001 0.000 0.312 101 N C -0.844 174.715 175.510 0.082 0.000 1.295 101 N CA -0.110 52.934 53.050 -0.011 0.000 0.914 101 N CB 0.694 39.032 38.487 -0.248 0.000 1.177 101 N HN 0.278 nan 8.380 nan 0.000 0.601 102 D N -0.168 120.310 120.400 0.130 0.000 2.846 102 D HA 0.170 4.811 4.640 0.001 0.000 0.279 102 D C -1.622 174.808 176.300 0.217 0.000 1.222 102 D CA -0.205 53.962 54.000 0.278 0.000 0.769 102 D CB -0.300 40.754 40.800 0.423 0.000 1.299 102 D HN 0.438 nan 8.370 nan 0.000 0.537 103 Y N -1.184 119.228 120.300 0.186 0.000 2.534 103 Y HA 0.874 5.424 4.550 0.001 0.000 0.345 103 Y C -0.228 175.778 175.900 0.176 0.000 1.031 103 Y CA -1.365 56.827 58.100 0.154 0.000 1.022 103 Y CB 1.354 39.905 38.460 0.152 0.000 1.292 103 Y HN 0.008 nan 8.280 nan 0.000 0.459 104 G N 1.694 110.715 108.800 0.369 0.000 2.694 104 G HA2 0.698 4.658 3.960 0.001 0.000 0.290 104 G HA3 0.698 4.658 3.960 0.001 0.000 0.290 104 G C -2.270 172.681 174.900 0.085 0.000 1.386 104 G CA -1.127 44.103 45.100 0.218 0.000 0.872 104 G HN 1.048 nan 8.290 nan 0.000 0.475 105 I N 0.108 120.575 120.570 -0.172 0.000 2.692 105 I HA 0.606 4.776 4.170 0.001 0.000 0.293 105 I C -1.395 174.462 176.117 -0.433 0.000 1.200 105 I CA -0.867 60.211 61.300 -0.370 0.000 1.036 105 I CB 2.201 39.771 38.000 -0.717 0.000 1.258 105 I HN 0.346 nan 8.210 nan 0.000 0.421 106 V N 7.098 126.618 119.914 -0.657 0.000 2.495 106 V HA 0.512 4.633 4.120 0.001 0.000 0.298 106 V C -0.104 175.685 176.094 -0.509 0.000 1.031 106 V CA -0.679 61.181 62.300 -0.733 0.000 0.871 106 V CB 1.801 32.666 31.823 -1.597 0.000 0.988 106 V HN 0.706 nan 8.190 nan 0.000 0.432 107 R N 3.033 123.386 120.500 -0.246 0.000 2.254 107 R HA 0.365 4.705 4.340 0.001 0.000 0.318 107 R C -1.171 174.975 176.300 -0.257 0.000 1.031 107 R CA -0.485 55.447 56.100 -0.279 0.000 0.905 107 R CB 0.461 30.636 30.300 -0.209 0.000 1.050 107 R HN 0.641 nan 8.270 nan 0.000 0.456 108 Y N 2.292 122.495 120.300 -0.161 0.000 2.526 108 Y HA -0.030 4.520 4.550 0.000 0.000 0.330 108 Y C 1.571 177.435 175.900 -0.060 0.000 1.156 108 Y CA 0.911 58.989 58.100 -0.037 0.000 1.419 108 Y CB 1.485 39.965 38.460 0.033 0.000 1.250 108 Y HN 0.723 nan 8.280 nan 0.000 0.540 109 T N -1.872 112.770 114.554 0.148 0.000 3.004 109 T HA 0.118 4.468 4.350 0.001 0.000 0.266 109 T C 0.205 174.954 174.700 0.080 0.000 0.986 109 T CA -0.457 61.682 62.100 0.066 0.000 0.902 109 T CB -0.320 68.556 68.868 0.013 0.000 1.118 109 T HN 0.595 nan 8.240 nan 0.000 0.522 110 N N 1.922 120.706 118.700 0.140 0.000 2.422 110 N HA 0.192 4.933 4.740 0.001 0.000 0.264 110 N C 1.433 176.965 175.510 0.036 0.000 1.063 110 N CA 0.207 53.314 53.050 0.096 0.000 0.959 110 N CB 1.351 39.921 38.487 0.138 0.000 1.087 110 N HN 0.283 nan 8.380 nan 0.000 0.483 111 T N -0.460 114.098 114.554 0.007 0.000 2.851 111 T HA -0.159 4.192 4.350 0.001 0.000 0.262 111 T C 1.978 176.640 174.700 -0.063 0.000 1.043 111 T CA 1.641 63.723 62.100 -0.031 0.000 1.140 111 T CB -0.653 68.205 68.868 -0.016 0.000 0.872 111 T HN 0.627 nan 8.240 nan 0.000 0.446 112 T N 0.191 114.722 114.554 -0.038 0.000 2.812 112 T HA 0.176 4.526 4.350 0.001 0.000 0.264 112 T C 1.096 175.759 174.700 -0.062 0.000 1.042 112 T CA -0.096 61.978 62.100 -0.043 0.000 1.140 112 T CB -1.019 67.840 68.868 -0.016 0.000 0.870 112 T HN 0.493 nan 8.240 nan 0.000 0.445 113 I N 4.477 125.017 120.570 -0.050 0.000 2.821 113 I HA 0.112 4.283 4.170 0.001 0.000 0.294 113 I C -2.123 173.915 176.117 -0.131 0.000 1.210 113 I CA -2.012 59.255 61.300 -0.055 0.000 1.430 113 I CB 0.679 38.679 38.000 0.001 0.000 1.356 113 I HN 0.169 nan 8.210 nan 0.000 0.563 114 P HA 0.123 nan 4.420 nan 0.000 0.271 114 P C -1.624 175.580 177.300 -0.160 0.000 1.216 114 P CA -0.147 62.876 63.100 -0.129 0.000 0.771 114 P CB 0.335 31.991 31.700 -0.074 0.000 0.864 115 K N 2.292 122.565 120.400 -0.211 0.000 2.484 115 K HA 0.258 4.578 4.320 0.001 0.000 0.226 115 K C -0.673 175.936 176.600 0.014 0.000 1.031 115 K CA -0.520 55.663 56.287 -0.173 0.000 1.026 115 K CB 0.569 32.818 32.500 -0.418 0.000 1.412 115 K HN 0.359 nan 8.250 nan 0.000 0.492 116 D N 1.331 121.728 120.400 -0.005 0.000 2.390 116 D HA 0.015 4.656 4.640 0.001 0.000 0.249 116 D C 0.921 177.171 176.300 -0.084 0.000 1.144 116 D CA -0.024 53.969 54.000 -0.012 0.000 0.880 116 D CB 1.474 42.252 40.800 -0.038 0.000 1.182 116 D HN 0.604 nan 8.370 nan 0.000 0.451 117 G N 1.533 110.220 108.800 -0.187 0.000 3.455 117 G HA2 0.218 4.179 3.960 0.001 0.000 0.250 117 G HA3 0.218 4.179 3.960 0.001 0.000 0.250 117 G C 0.528 175.308 174.900 -0.200 0.000 1.071 117 G CA -0.141 44.699 45.100 -0.434 0.000 1.812 117 G HN 0.510 nan 8.290 nan 0.000 0.643 118 T N -3.744 110.730 114.554 -0.134 0.000 2.742 118 T HA 0.632 4.983 4.350 0.001 0.000 0.282 118 T C -0.957 173.656 174.700 -0.146 0.000 1.025 118 T CA -0.847 61.178 62.100 -0.126 0.000 1.020 118 T CB 2.527 71.331 68.868 -0.108 0.000 1.317 118 T HN 0.023 nan 8.240 nan 0.000 0.538 119 V N 1.683 121.464 119.914 -0.221 0.000 2.380 119 V HA 0.641 4.761 4.120 0.001 0.000 0.272 119 V C 1.114 177.082 176.094 -0.211 0.000 1.011 119 V CA 0.466 62.594 62.300 -0.286 0.000 0.826 119 V CB -0.025 31.453 31.823 -0.575 0.000 1.040 119 V HN 1.603 nan 8.190 nan 0.000 0.441 120 G N 4.745 113.468 108.800 -0.129 0.000 2.550 120 G HA2 -0.187 3.774 3.960 0.001 0.000 0.277 120 G HA3 -0.187 3.774 3.960 0.001 0.000 0.277 120 G C 0.914 175.768 174.900 -0.077 0.000 1.190 120 G CA 0.305 45.358 45.100 -0.078 0.000 0.971 120 G HN 1.405 nan 8.290 nan 0.000 0.559 121 G N -0.082 108.684 108.800 -0.057 0.000 3.284 121 G HA2 0.419 4.379 3.960 0.001 0.000 0.236 121 G HA3 0.419 4.379 3.960 0.001 0.000 0.236 121 G C 0.663 175.522 174.900 -0.067 0.000 1.158 121 G CA 1.220 46.288 45.100 -0.055 0.000 0.774 121 G HN 0.832 nan 8.290 nan 0.000 0.545 122 Q N 1.408 121.145 119.800 -0.106 0.000 2.296 122 Q HA 0.248 4.589 4.340 0.001 0.000 0.263 122 Q C -0.450 175.460 176.000 -0.149 0.000 1.026 122 Q CA -0.442 55.287 55.803 -0.124 0.000 0.912 122 Q CB 0.668 29.305 28.738 -0.170 0.000 1.198 122 Q HN 0.235 nan 8.270 nan 0.000 0.407 123 D N 3.209 123.557 120.400 -0.086 0.000 2.382 123 D HA 0.184 4.825 4.640 0.001 0.000 0.245 123 D C -0.651 175.601 176.300 -0.080 0.000 1.120 123 D CA -0.158 53.796 54.000 -0.076 0.000 0.890 123 D CB 0.546 41.321 40.800 -0.041 0.000 1.201 123 D HN 0.475 nan 8.370 nan 0.000 0.433 124 I N 3.193 123.715 120.570 -0.080 0.000 2.406 124 I HA 0.169 4.339 4.170 0.001 0.000 0.290 124 I C 1.075 177.155 176.117 -0.061 0.000 0.999 124 I CA -0.356 60.907 61.300 -0.063 0.000 1.124 124 I CB 1.119 39.090 38.000 -0.047 0.000 1.289 124 I HN 0.710 nan 8.210 nan 0.000 0.441 125 T N 0.547 115.075 114.554 -0.043 0.000 3.043 125 T HA 0.310 4.661 4.350 0.001 0.000 0.272 125 T C 0.351 175.027 174.700 -0.039 0.000 0.990 125 T CA 0.131 62.212 62.100 -0.032 0.000 0.897 125 T CB 0.178 69.038 68.868 -0.012 0.000 1.111 125 T HN 0.592 nan 8.240 nan 0.000 0.529 126 S N -0.088 115.576 115.700 -0.061 0.000 2.611 126 S HA 0.821 5.291 4.470 0.001 0.000 0.268 126 S C -1.222 173.311 174.600 -0.111 0.000 1.156 126 S CA -0.706 57.453 58.200 -0.069 0.000 0.817 126 S CB 1.189 64.364 63.200 -0.041 0.000 1.122 126 S HN 0.828 nan 8.310 nan 0.000 0.466 127 A N 0.125 122.879 122.820 -0.111 0.000 2.354 127 A HA 1.053 5.374 4.320 0.001 0.000 0.321 127 A C -0.107 177.429 177.584 -0.080 0.000 1.125 127 A CA -0.496 51.457 52.037 -0.139 0.000 0.799 127 A CB 1.194 20.091 19.000 -0.172 0.000 1.293 127 A HN 2.217 nan 8.150 nan 0.000 0.452 128 A N 1.100 123.880 122.820 -0.066 0.000 2.610 128 A HA 0.679 5.000 4.320 0.001 0.000 0.291 128 A C -1.147 176.422 177.584 -0.026 0.000 1.086 128 A CA -0.848 51.167 52.037 -0.038 0.000 0.677 128 A CB 0.903 19.887 19.000 -0.026 0.000 1.278 128 A HN 0.735 nan 8.150 nan 0.000 0.414 129 N N 0.650 119.341 118.700 -0.016 0.000 2.524 129 N HA 0.524 5.265 4.740 0.001 0.000 0.283 129 N C 0.202 175.712 175.510 -0.000 0.000 1.142 129 N CA 0.302 53.350 53.050 -0.003 0.000 0.984 129 N CB 1.760 40.247 38.487 0.001 0.000 1.155 129 N HN 0.909 nan 8.380 nan 0.000 0.467 130 A N 0.913 123.739 122.820 0.009 0.000 2.332 130 A HA 0.526 4.847 4.320 0.001 0.000 0.258 130 A C 0.428 178.018 177.584 0.009 0.000 1.087 130 A CA -0.148 51.892 52.037 0.005 0.000 0.802 130 A CB 0.166 19.176 19.000 0.015 0.000 1.042 130 A HN 0.704 nan 8.150 nan 0.000 0.489 131 T N -1.809 112.746 114.554 0.002 0.000 2.916 131 T HA 0.518 4.869 4.350 0.001 0.000 0.305 131 T C -0.575 174.125 174.700 0.001 0.000 1.119 131 T CA -0.703 61.400 62.100 0.004 0.000 1.008 131 T CB 0.725 69.592 68.868 -0.001 0.000 1.129 131 T HN 0.712 nan 8.240 nan 0.000 0.480 132 V N 2.461 122.379 119.914 0.007 0.000 2.557 132 V HA 0.421 4.542 4.120 0.001 0.000 0.301 132 V C 1.817 177.908 176.094 -0.004 0.000 1.026 132 V CA 1.523 63.825 62.300 0.004 0.000 1.137 132 V CB -0.030 31.799 31.823 0.009 0.000 0.917 132 V HN 1.667 nan 8.190 nan 0.000 0.484 133 G N 4.000 112.794 108.800 -0.010 0.000 2.157 133 G HA2 -0.281 3.680 3.960 0.001 0.000 0.248 133 G HA3 -0.281 3.680 3.960 0.001 0.000 0.248 133 G C 0.159 175.046 174.900 -0.021 0.000 0.979 133 G CA 0.236 45.327 45.100 -0.014 0.000 0.650 133 G HN 0.722 nan 8.290 nan 0.000 0.529 134 M N 1.532 121.117 119.600 -0.025 0.000 2.219 134 M HA 0.601 5.082 4.480 0.001 0.000 0.353 134 M C 0.775 177.044 176.300 -0.052 0.000 1.304 134 M CA 0.221 55.500 55.300 -0.035 0.000 1.115 134 M CB 0.661 33.239 32.600 -0.036 0.000 1.664 134 M HN 0.714 nan 8.290 nan 0.000 0.459 135 A N 5.685 128.472 122.820 -0.055 0.000 2.409 135 A HA 0.567 4.887 4.320 0.001 0.000 0.267 135 A C -0.513 177.004 177.584 -0.111 0.000 1.127 135 A CA -0.499 51.495 52.037 -0.072 0.000 0.795 135 A CB -0.047 18.918 19.000 -0.058 0.000 1.061 135 A HN 0.924 nan 8.150 nan 0.000 0.502 136 V N 0.117 119.943 119.914 -0.147 0.000 3.130 136 V HA 0.953 5.074 4.120 0.001 0.000 0.310 136 V C -0.362 175.559 176.094 -0.289 0.000 1.158 136 V CA -0.563 61.597 62.300 -0.233 0.000 1.029 136 V CB 1.775 33.446 31.823 -0.252 0.000 1.057 136 V HN 0.773 nan 8.190 nan 0.000 0.436 137 T N 2.100 116.375 114.554 -0.466 0.000 2.916 137 T HA 0.657 5.008 4.350 0.001 0.000 0.298 137 T C -0.762 173.684 174.700 -0.423 0.000 1.031 137 T CA -0.536 61.267 62.100 -0.496 0.000 0.993 137 T CB 1.856 70.213 68.868 -0.853 0.000 1.045 137 T HN 1.016 nan 8.240 nan 0.000 0.454 138 R N 1.625 122.051 120.500 -0.123 0.000 2.637 138 R HA 0.706 5.046 4.340 0.001 0.000 0.291 138 R C -0.928 175.454 176.300 0.137 0.000 0.963 138 R CA -0.910 55.223 56.100 0.054 0.000 0.901 138 R CB 1.466 31.888 30.300 0.203 0.000 1.160 138 R HN 0.625 nan 8.270 nan 0.000 0.457 139 R N 2.213 122.811 120.500 0.164 0.000 2.575 139 R HA 0.542 4.882 4.340 0.001 0.000 0.293 139 R C -1.456 174.887 176.300 0.072 0.000 0.983 139 R CA -0.549 55.625 56.100 0.123 0.000 0.887 139 R CB 2.064 32.437 30.300 0.120 0.000 1.184 139 R HN 0.814 nan 8.270 nan 0.000 0.445 140 G N 0.113 108.954 108.800 0.068 0.000 2.672 140 G HA2 0.220 4.180 3.960 0.001 0.000 0.292 140 G HA3 0.220 4.180 3.960 0.001 0.000 0.292 140 G C 0.302 175.212 174.900 0.017 0.000 1.375 140 G CA -0.385 44.736 45.100 0.033 0.000 0.890 140 G HN 0.602 nan 8.290 nan 0.000 0.476 141 S N -0.755 114.935 115.700 -0.017 0.000 2.481 141 S HA -0.050 4.421 4.470 0.001 0.000 0.231 141 S C 1.713 176.315 174.600 0.004 0.000 0.996 141 S CA 1.906 60.093 58.200 -0.022 0.000 0.942 141 S CB -0.019 63.139 63.200 -0.069 0.000 0.768 141 S HN 0.421 nan 8.310 nan 0.000 0.520 142 T N 1.903 116.465 114.554 0.014 0.000 2.983 142 T HA 0.141 4.492 4.350 0.001 0.000 0.250 142 T C 1.115 175.845 174.700 0.051 0.000 1.037 142 T CA 1.204 63.319 62.100 0.026 0.000 1.142 142 T CB -0.088 68.789 68.868 0.015 0.000 0.876 142 T HN 0.790 nan 8.240 nan 0.000 0.455 157 T N 1.659 116.193 114.554 -0.032 0.000 2.767 157 T HA 0.684 5.035 4.350 0.001 0.000 0.284 157 T C -0.856 173.699 174.700 -0.242 0.000 0.973 157 T CA -0.145 61.934 62.100 -0.035 0.000 0.996 157 T CB 0.599 69.443 68.868 -0.040 0.000 0.927 157 T HN 0.422 nan 8.240 nan 0.000 0.456 158 H N 0.851 119.929 119.070 0.014 0.000 2.747 158 H HA 0.592 5.149 4.556 0.001 0.000 0.371 158 H C -0.494 174.813 175.328 -0.034 0.000 1.161 158 H CA -0.708 55.340 56.048 0.000 0.000 1.167 158 H CB 2.314 32.086 29.762 0.017 0.000 1.732 158 H HN 0.505 nan 8.280 nan 0.000 0.544 159 S N -0.178 115.561 115.700 0.066 0.000 2.677 159 S HA 0.832 5.303 4.470 0.001 0.000 0.304 159 S C 0.242 174.841 174.600 -0.002 0.000 1.108 159 S CA -0.214 57.975 58.200 -0.018 0.000 0.944 159 S CB 2.520 65.684 63.200 -0.060 0.000 1.127 159 S HN 0.947 nan 8.310 nan 0.000 0.511 160 G N 0.308 109.083 108.800 -0.042 0.000 2.392 160 G HA2 0.501 4.461 3.960 0.001 0.000 0.260 160 G HA3 0.501 4.461 3.960 0.001 0.000 0.260 160 G C -1.653 173.216 174.900 -0.052 0.000 1.226 160 G CA -0.484 44.599 45.100 -0.028 0.000 0.913 160 G HN 0.691 nan 8.290 nan 0.000 0.483 161 S N -1.363 114.313 115.700 -0.040 0.000 2.568 161 S HA 0.646 5.117 4.470 0.001 0.000 0.293 161 S C -0.342 174.234 174.600 -0.040 0.000 1.089 161 S CA -0.480 57.694 58.200 -0.044 0.000 0.945 161 S CB 1.968 65.150 63.200 -0.030 0.000 1.077 161 S HN 0.812 nan 8.310 nan 0.000 0.485 162 V N 3.036 122.925 119.914 -0.041 0.000 2.439 162 V HA 0.162 4.282 4.120 0.001 0.000 0.271 162 V C 1.540 177.626 176.094 -0.013 0.000 1.040 162 V CA 0.437 62.723 62.300 -0.023 0.000 1.002 162 V CB 0.424 32.235 31.823 -0.019 0.000 1.000 162 V HN 1.175 nan 8.190 nan 0.000 0.477 163 T N 1.459 116.005 114.554 -0.013 0.000 3.015 163 T HA 0.569 4.920 4.350 0.001 0.000 0.250 163 T C 0.463 175.166 174.700 0.004 0.000 1.057 163 T CA 0.523 62.616 62.100 -0.011 0.000 1.066 163 T CB 0.489 69.340 68.868 -0.028 0.000 0.959 163 T HN 0.982 nan 8.240 nan 0.000 0.488 164 A N 0.182 123.013 122.820 0.018 0.000 2.610 164 A HA 0.747 5.068 4.320 0.001 0.000 0.291 164 A C -1.709 175.917 177.584 0.070 0.000 1.086 164 A CA -1.045 51.017 52.037 0.043 0.000 0.677 164 A CB 0.802 19.833 19.000 0.053 0.000 1.278 164 A HN 0.303 nan 8.150 nan 0.000 0.414 165 L N 0.233 121.501 121.223 0.076 0.000 2.271 165 L HA 0.570 4.911 4.340 0.001 0.000 0.265 165 L C 0.858 177.790 176.870 0.103 0.000 1.013 165 L CA -1.007 53.887 54.840 0.091 0.000 0.820 165 L CB 1.005 43.105 42.059 0.068 0.000 1.352 165 L HN 0.875 nan 8.230 nan 0.000 0.443 166 N N 0.604 119.370 118.700 0.110 0.000 2.710 166 N HA -0.187 4.554 4.740 0.001 0.000 0.249 166 N C -0.340 175.243 175.510 0.120 0.000 1.059 166 N CA 0.638 53.753 53.050 0.109 0.000 0.720 166 N CB -0.234 38.301 38.487 0.079 0.000 0.983 166 N HN 0.722 nan 8.380 nan 0.000 0.544 167 A N -0.001 122.911 122.820 0.153 0.000 2.322 167 A HA 0.496 4.816 4.320 0.001 0.000 0.269 167 A C 0.579 178.188 177.584 0.042 0.000 1.094 167 A CA 0.221 52.342 52.037 0.140 0.000 0.807 167 A CB 0.745 19.924 19.000 0.298 0.000 1.047 167 A HN 0.183 nan 8.150 nan 0.000 0.487 168 T N 1.189 115.721 114.554 -0.038 0.000 2.829 168 T HA 0.531 4.882 4.350 0.001 0.000 0.282 168 T C -0.633 173.828 174.700 -0.398 0.000 0.990 168 T CA -0.202 61.796 62.100 -0.170 0.000 1.028 168 T CB 1.049 69.883 68.868 -0.056 0.000 0.951 168 T HN 0.443 nan 8.240 nan 0.000 0.460 169 V N 4.139 123.697 119.914 -0.593 0.000 2.483 169 V HA 0.445 4.565 4.120 0.001 0.000 0.297 169 V C -0.282 175.334 176.094 -0.796 0.000 1.027 169 V CA -1.059 60.738 62.300 -0.838 0.000 0.855 169 V CB 1.764 32.894 31.823 -1.156 0.000 0.995 169 V HN 0.775 nan 8.190 nan 0.000 0.424 170 N N 3.252 121.588 118.700 -0.607 0.000 2.485 170 N HA 0.314 5.055 4.740 0.001 0.000 0.243 170 N C -0.204 175.086 175.510 -0.368 0.000 0.987 170 N CA -0.355 52.431 53.050 -0.438 0.000 0.940 170 N CB 0.745 39.077 38.487 -0.258 0.000 1.122 170 N HN 0.532 nan 8.380 nan 0.000 0.509 171 Y N 2.302 122.511 120.300 -0.151 0.000 2.471 171 Y HA 0.328 4.879 4.550 0.002 0.000 0.286 171 Y C 1.694 177.556 175.900 -0.062 0.000 1.188 171 Y CA 0.342 58.389 58.100 -0.088 0.000 1.286 171 Y CB -0.322 38.121 38.460 -0.027 0.000 1.072 171 Y HN 0.699 nan 8.280 nan 0.000 0.517 172 G N -0.365 108.456 108.800 0.034 0.000 2.814 172 G HA2 0.113 4.074 3.960 0.001 0.000 0.677 172 G HA3 0.113 4.074 3.960 0.001 0.000 0.677 172 G C 0.702 175.615 174.900 0.021 0.000 1.429 172 G CA -0.285 44.823 45.100 0.014 0.000 0.868 172 G HN 1.070 nan 8.290 nan 0.000 0.553 173 G N -1.147 107.657 108.800 0.007 0.000 2.203 173 G HA2 0.335 4.295 3.960 0.001 0.000 0.263 173 G HA3 0.335 4.295 3.960 0.001 0.000 0.263 173 G C 1.995 176.892 174.900 -0.005 0.000 1.012 173 G CA 1.047 46.152 45.100 0.008 0.000 0.749 173 G HN 3.162 nan 8.290 nan 0.000 0.512 174 G N -1.242 107.543 108.800 -0.025 0.000 2.176 174 G HA2 -0.248 3.713 3.960 0.001 0.000 0.253 174 G HA3 -0.248 3.713 3.960 0.001 0.000 0.253 174 G C 0.089 174.938 174.900 -0.086 0.000 0.979 174 G CA 0.576 45.649 45.100 -0.044 0.000 0.641 174 G HN 0.837 nan 8.290 nan 0.000 0.530 175 D N 1.210 121.563 120.400 -0.080 0.000 2.470 175 D HA 0.446 5.087 4.640 0.001 0.000 0.226 175 D C 0.283 176.460 176.300 -0.205 0.000 1.196 175 D CA 0.278 54.183 54.000 -0.157 0.000 0.979 175 D CB 0.965 41.771 40.800 0.010 0.000 1.059 175 D HN 0.225 nan 8.370 nan 0.000 0.515 176 V N 2.108 121.835 119.914 -0.312 0.000 2.495 176 V HA 0.421 4.541 4.120 0.001 0.000 0.298 176 V C 0.393 176.108 176.094 -0.631 0.000 1.031 176 V CA -1.004 61.013 62.300 -0.472 0.000 0.871 176 V CB 1.962 33.485 31.823 -0.501 0.000 0.988 176 V HN 0.252 nan 8.190 nan 0.000 0.432 177 V N 2.633 122.154 119.914 -0.655 0.000 2.667 177 V HA 0.781 4.901 4.120 0.001 0.000 0.308 177 V C -1.342 174.393 176.094 -0.598 0.000 1.048 177 V CA -0.563 61.455 62.300 -0.471 0.000 0.928 177 V CB 1.683 33.447 31.823 -0.098 0.000 1.004 177 V HN 0.670 nan 8.190 nan 0.000 0.444 178 Y N 1.436 121.705 120.300 -0.051 0.000 2.602 178 Y HA 0.785 5.336 4.550 0.001 0.000 0.342 178 Y C 1.152 177.064 175.900 0.021 0.000 1.029 178 Y CA -0.117 57.963 58.100 -0.033 0.000 1.080 178 Y CB 2.177 40.619 38.460 -0.031 0.000 1.284 178 Y HN 1.187 nan 8.280 nan 0.000 0.485 179 G N 1.115 110.039 108.800 0.207 0.000 2.160 179 G HA2 -0.222 3.739 3.960 0.001 0.000 0.251 179 G HA3 -0.222 3.739 3.960 0.001 0.000 0.251 179 G C -0.260 174.739 174.900 0.165 0.000 1.008 179 G CA -0.260 44.935 45.100 0.159 0.000 0.724 179 G HN 0.276 nan 8.290 nan 0.000 0.514 180 M N -0.109 119.592 119.600 0.169 0.000 2.250 180 M HA 0.463 4.944 4.480 0.001 0.000 0.344 180 M C 0.918 177.380 176.300 0.269 0.000 1.150 180 M CA -0.656 54.781 55.300 0.229 0.000 1.147 180 M CB 0.579 33.317 32.600 0.229 0.000 1.498 180 M HN 0.087 nan 8.290 nan 0.000 0.461 181 I N 2.223 122.974 120.570 0.302 0.000 2.325 181 I HA 0.270 4.441 4.170 0.001 0.000 0.291 181 I C 0.715 177.009 176.117 0.294 0.000 1.019 181 I CA -0.215 61.242 61.300 0.263 0.000 1.302 181 I CB 0.508 38.658 38.000 0.251 0.000 1.401 181 I HN 0.539 nan 8.210 nan 0.000 0.485 182 R N 5.006 125.597 120.500 0.151 0.000 2.349 182 R HA 0.578 4.919 4.340 0.001 0.000 0.299 182 R C -0.470 175.797 176.300 -0.055 0.000 1.027 182 R CA -0.134 55.904 56.100 -0.104 0.000 0.958 182 R CB 1.297 31.526 30.300 -0.118 0.000 1.047 182 R HN 0.844 nan 8.270 nan 0.000 0.468 183 T N 0.127 114.622 114.554 -0.098 0.000 2.812 183 T HA 0.369 4.720 4.350 0.001 0.000 0.294 183 T C -0.628 174.036 174.700 -0.060 0.000 1.159 183 T CA -1.125 60.970 62.100 -0.010 0.000 1.008 183 T CB 1.439 70.381 68.868 0.123 0.000 1.289 183 T HN 0.670 nan 8.240 nan 0.000 0.514 191 c N 3.168 121.754 118.600 -0.024 0.000 2.641 191 c HA 0.741 5.311 4.570 0.001 0.000 0.318 191 c C -2.226 171.818 174.090 -0.076 0.000 1.490 191 c CA -1.348 54.931 56.329 -0.083 0.000 2.260 191 c CB 0.060 42.467 42.510 -0.171 0.000 2.103 191 c HN 0.684 nan 8.230 nan 0.000 0.641 192 P HA 0.433 nan 4.420 nan 0.000 0.276 192 P C 0.784 178.080 177.300 -0.006 0.000 1.235 192 P CA 1.886 64.978 63.100 -0.014 0.000 0.772 192 P CB 0.712 32.403 31.700 -0.014 0.000 0.871 193 G N 3.171 111.968 108.800 -0.005 0.000 2.259 193 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 193 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 193 G C 0.809 175.697 174.900 -0.021 0.000 1.001 193 G CA -0.132 44.959 45.100 -0.016 0.000 0.627 193 G HN 0.451 nan 8.290 nan 0.000 0.501 194 D N 1.297 121.694 120.400 -0.005 0.000 2.355 194 D HA 0.214 4.855 4.640 0.001 0.000 0.218 194 D C 1.391 177.696 176.300 0.008 0.000 1.004 194 D CA 0.732 54.734 54.000 0.004 0.000 0.880 194 D CB 0.101 40.912 40.800 0.019 0.000 0.911 194 D HN 0.360 nan 8.370 nan 0.000 0.528 195 S N -0.645 115.066 115.700 0.018 0.000 2.558 195 S HA 0.288 4.758 4.470 0.001 0.000 0.291 195 S C 1.567 176.150 174.600 -0.029 0.000 1.306 195 S CA 0.757 58.983 58.200 0.043 0.000 1.056 195 S CB 0.884 64.178 63.200 0.157 0.000 0.836 195 S HN 0.463 nan 8.310 nan 0.000 0.504 196 G N 2.258 111.043 108.800 -0.026 0.000 2.212 196 G HA2 -0.215 3.745 3.960 0.001 0.000 0.266 196 G HA3 -0.215 3.745 3.960 0.001 0.000 0.266 196 G C 0.461 175.343 174.900 -0.030 0.000 0.978 196 G CA 0.055 45.131 45.100 -0.040 0.000 0.632 196 G HN 1.134 nan 8.290 nan 0.000 0.537 197 G N 0.734 109.527 108.800 -0.012 0.000 2.636 197 G HA2 0.536 4.496 3.960 0.001 0.000 0.246 197 G HA3 0.536 4.496 3.960 0.001 0.000 0.246 197 G C -1.598 173.273 174.900 -0.048 0.000 1.216 197 G CA -0.128 44.941 45.100 -0.051 0.000 0.854 197 G HN 0.342 nan 8.290 nan 0.000 0.572 198 P HA 0.220 nan 4.420 nan 0.000 0.275 198 P C -0.816 176.514 177.300 0.050 0.000 1.228 198 P CA -0.454 62.430 63.100 -0.359 0.000 0.786 198 P CB 1.611 32.798 31.700 -0.854 0.000 0.927 199 L N 5.072 126.382 121.223 0.145 0.000 2.319 199 L HA 0.495 4.836 4.340 0.001 0.000 0.281 199 L C -0.802 176.182 176.870 0.190 0.000 1.005 199 L CA -0.716 54.093 54.840 -0.051 0.000 0.828 199 L CB 0.528 42.202 42.059 -0.642 0.000 1.227 199 L HN 0.369 nan 8.230 nan 0.000 0.415 200 Y N 1.913 122.222 120.300 0.014 0.000 2.665 200 Y HA 0.854 5.405 4.550 0.001 0.000 0.336 200 Y C -0.776 175.121 175.900 -0.005 0.000 1.085 200 Y CA -1.531 56.610 58.100 0.068 0.000 1.096 200 Y CB 1.664 40.218 38.460 0.155 0.000 1.301 200 Y HN 0.441 nan 8.280 nan 0.000 0.493 201 S N 1.383 117.141 115.700 0.097 0.000 2.673 201 S HA 0.604 5.075 4.470 0.001 0.000 0.256 201 S C -0.323 174.331 174.600 0.090 0.000 1.141 201 S CA 0.189 58.377 58.200 -0.021 0.000 1.109 201 S CB -0.327 62.850 63.200 -0.040 0.000 1.101 201 S HN 2.135 nan 8.310 nan 0.000 0.471 208 R N 1.684 122.237 120.500 0.089 0.000 2.255 208 R HA 0.812 5.153 4.340 0.001 0.000 0.326 208 R C 0.133 176.477 176.300 0.074 0.000 0.986 208 R CA -0.382 55.744 56.100 0.043 0.000 0.847 208 R CB 1.431 31.742 30.300 0.018 0.000 1.111 208 R HN 0.400 nan 8.270 nan 0.000 0.452 209 A N 4.277 127.049 122.820 -0.080 0.000 2.409 209 A HA 0.236 4.557 4.320 0.001 0.000 0.267 209 A C 0.716 178.231 177.584 -0.115 0.000 1.127 209 A CA -0.301 51.596 52.037 -0.234 0.000 0.795 209 A CB 0.152 18.553 19.000 -0.998 0.000 1.061 209 A HN 0.728 nan 8.150 nan 0.000 0.502 210 I N 1.321 121.928 120.570 0.061 0.000 3.673 210 I HA 0.283 4.454 4.170 0.001 0.000 0.281 210 I C 1.192 177.373 176.117 0.107 0.000 1.182 210 I CA 1.321 62.649 61.300 0.048 0.000 1.391 210 I CB -0.694 37.313 38.000 0.012 0.000 1.383 210 I HN 0.719 nan 8.210 nan 0.000 0.456 211 G N 1.199 110.148 108.800 0.247 0.000 2.606 211 G HA2 0.644 4.605 3.960 0.001 0.000 0.300 211 G HA3 0.644 4.605 3.960 0.001 0.000 0.300 211 G C -1.916 173.252 174.900 0.446 0.000 1.360 211 G CA -0.498 44.784 45.100 0.303 0.000 0.783 211 G HN -0.034 nan 8.290 nan 0.000 0.484 212 L N 0.767 122.268 121.223 0.462 0.000 2.356 212 L HA 0.453 4.793 4.340 0.001 0.000 0.277 212 L C 0.194 177.333 176.870 0.448 0.000 0.996 212 L CA -0.799 54.279 54.840 0.397 0.000 0.822 212 L CB 2.283 44.522 42.059 0.299 0.000 1.256 212 L HN 0.462 nan 8.230 nan 0.000 0.413 213 T N 0.655 115.425 114.554 0.361 0.000 2.867 213 T HA 0.011 4.362 4.350 0.001 0.000 0.297 213 T C 0.842 175.563 174.700 0.036 0.000 0.989 213 T CA 0.279 62.401 62.100 0.037 0.000 1.159 213 T CB 1.290 70.187 68.868 0.048 0.000 0.928 213 T HN 0.769 nan 8.240 nan 0.000 0.538 214 S N 2.120 117.811 115.700 -0.015 0.000 2.620 214 S HA 0.584 5.055 4.470 0.001 0.000 0.234 214 S C 0.844 175.504 174.600 0.099 0.000 1.064 214 S CA 0.625 58.929 58.200 0.175 0.000 0.920 214 S CB 0.086 63.448 63.200 0.269 0.000 0.826 214 S HN 1.042 nan 8.310 nan 0.000 0.557 215 G N -1.480 107.380 108.800 0.101 0.000 2.428 215 G HA2 0.544 4.505 3.960 0.001 0.000 0.304 215 G HA3 0.544 4.505 3.960 0.001 0.000 0.304 215 G C -0.229 174.818 174.900 0.245 0.000 1.303 215 G CA 0.047 45.222 45.100 0.125 0.000 0.825 215 G HN 1.250 nan 8.290 nan 0.000 0.484 216 G N -1.375 107.587 108.800 0.270 0.000 2.441 216 G HA2 0.718 4.678 3.960 0.001 0.000 0.222 216 G HA3 0.718 4.678 3.960 0.001 0.000 0.222 216 G C -0.384 174.616 174.900 0.166 0.000 1.254 216 G CA 0.971 46.255 45.100 0.306 0.000 0.959 216 G HN 2.336 nan 8.290 nan 0.000 0.474 217 S N -1.616 114.147 115.700 0.105 0.000 2.671 217 S HA 0.962 5.433 4.470 0.001 0.000 0.277 217 S C 0.603 175.216 174.600 0.021 0.000 1.165 217 S CA 0.576 58.812 58.200 0.061 0.000 0.822 217 S CB 1.329 64.573 63.200 0.074 0.000 1.150 217 S HN 2.950 nan 8.310 nan 0.000 0.479 218 G N 1.219 110.026 108.800 0.012 0.000 2.593 218 G HA2 0.097 4.058 3.960 0.001 0.000 0.237 218 G HA3 0.097 4.058 3.960 0.001 0.000 0.237 218 G C -0.672 174.217 174.900 -0.018 0.000 1.312 218 G CA 0.386 45.483 45.100 -0.005 0.000 0.896 218 G HN 2.108 nan 8.290 nan 0.000 0.574 219 N N -3.538 115.142 118.700 -0.032 0.000 3.277 219 N HA 0.507 5.248 4.740 0.001 0.000 0.278 219 N C 0.600 176.064 175.510 -0.075 0.000 1.544 219 N CA 0.045 53.066 53.050 -0.049 0.000 0.869 219 N CB 0.648 39.114 38.487 -0.034 0.000 1.584 219 N HN 0.825 nan 8.380 nan 0.000 0.564 220 c N -1.095 117.439 118.600 -0.111 0.000 2.481 220 c HA 0.151 4.722 4.570 0.001 0.000 0.275 220 c C 2.507 176.557 174.090 -0.067 0.000 1.419 220 c CA 0.835 57.065 56.329 -0.164 0.000 1.773 220 c CB -1.354 40.936 42.510 -0.367 0.000 1.862 220 c HN 0.808 nan 8.230 nan 0.000 0.530 221 S N 1.282 116.961 115.700 -0.036 0.000 2.371 221 S HA -0.062 4.408 4.470 0.001 0.000 0.221 221 S C 1.886 176.482 174.600 -0.007 0.000 1.036 221 S CA 1.748 59.943 58.200 -0.009 0.000 0.965 221 S CB -0.100 63.099 63.200 -0.002 0.000 0.845 221 S HN 0.637 nan 8.310 nan 0.000 0.475 222 S N 0.293 115.986 115.700 -0.013 0.000 2.517 222 S HA 0.551 5.021 4.470 0.001 0.000 0.214 222 S C 0.835 175.428 174.600 -0.012 0.000 0.991 222 S CA 0.152 58.347 58.200 -0.008 0.000 0.906 222 S CB 0.379 63.575 63.200 -0.006 0.000 0.789 222 S HN 1.058 nan 8.310 nan 0.000 0.513 223 G N -0.327 108.459 108.800 -0.023 0.000 2.617 223 G HA2 0.427 4.387 3.960 0.001 0.000 0.686 223 G HA3 0.427 4.387 3.960 0.001 0.000 0.686 223 G C -0.448 174.435 174.900 -0.029 0.000 1.214 223 G CA -0.632 44.453 45.100 -0.025 0.000 0.796 223 G HN 0.893 nan 8.290 nan 0.000 0.654 224 G N -1.257 107.523 108.800 -0.034 0.000 2.548 224 G HA2 0.860 4.821 3.960 0.001 0.000 0.301 224 G HA3 0.860 4.821 3.960 0.001 0.000 0.301 224 G C -1.038 173.833 174.900 -0.050 0.000 1.349 224 G CA 0.543 45.622 45.100 -0.034 0.000 0.792 224 G HN 1.290 nan 8.290 nan 0.000 0.481 225 T N 0.964 115.479 114.554 -0.065 0.000 2.840 225 T HA 0.673 5.024 4.350 0.001 0.000 0.287 225 T C -0.630 173.957 174.700 -0.188 0.000 0.991 225 T CA -0.176 61.835 62.100 -0.149 0.000 0.964 225 T CB 1.493 70.256 68.868 -0.175 0.000 0.954 225 T HN 0.543 nan 8.240 nan 0.000 0.438 226 T N 3.669 118.090 114.554 -0.221 0.000 2.829 226 T HA 0.623 4.974 4.350 0.001 0.000 0.280 226 T C -0.763 173.713 174.700 -0.374 0.000 0.999 226 T CA -0.484 61.468 62.100 -0.246 0.000 0.983 226 T CB 0.567 69.300 68.868 -0.226 0.000 0.968 226 T HN 0.321 nan 8.240 nan 0.000 0.446 227 F N 2.316 122.117 119.950 -0.249 0.000 2.421 227 F HA 0.692 5.219 4.527 0.001 0.000 0.337 227 F C -0.288 175.322 175.800 -0.317 0.000 1.105 227 F CA -0.993 56.943 58.000 -0.107 0.000 1.049 227 F CB 1.001 39.985 39.000 -0.027 0.000 1.139 227 F HN 0.442 nan 8.300 nan 0.000 0.479 228 F N 0.418 120.534 119.950 0.277 0.000 2.561 228 F HA 0.446 4.973 4.527 0.001 0.000 0.321 228 F C -0.170 175.766 175.800 0.227 0.000 1.065 228 F CA -1.210 56.926 58.000 0.226 0.000 0.934 228 F CB 1.655 40.756 39.000 0.167 0.000 1.215 228 F HN 0.284 nan 8.300 nan 0.000 0.471 229 Q N 3.768 123.817 119.800 0.415 0.000 2.267 229 Q HA 0.407 4.747 4.340 0.001 0.000 0.255 229 Q C -2.761 173.422 176.000 0.306 0.000 0.923 229 Q CA -1.949 54.059 55.803 0.341 0.000 0.925 229 Q CB 1.314 30.263 28.738 0.351 0.000 1.195 229 Q HN 0.109 nan 8.270 nan 0.000 0.417 230 P HA -0.075 nan 4.420 nan 0.000 0.271 230 P C 0.131 177.502 177.300 0.118 0.000 1.226 230 P CA 0.012 63.208 63.100 0.160 0.000 0.765 230 P CB 1.130 32.900 31.700 0.117 0.000 0.835 231 V N 3.775 123.744 119.914 0.092 0.000 2.626 231 V HA -0.194 3.927 4.120 0.001 0.000 0.252 231 V C 1.992 178.044 176.094 -0.069 0.000 1.067 231 V CA 2.866 65.184 62.300 0.031 0.000 1.081 231 V CB -1.295 30.538 31.823 0.016 0.000 0.686 231 V HN 0.683 nan 8.190 nan 0.000 0.468 232 T N -2.680 111.838 114.554 -0.059 0.000 2.746 232 T HA -0.240 4.110 4.350 0.001 0.000 0.267 232 T C 1.789 176.417 174.700 -0.120 0.000 1.039 232 T CA 1.716 63.765 62.100 -0.085 0.000 1.142 232 T CB -0.536 68.300 68.868 -0.053 0.000 0.866 232 T HN 0.598 nan 8.240 nan 0.000 0.444 233 E N 1.552 121.689 120.200 -0.106 0.000 2.153 233 E HA 0.028 4.379 4.350 0.001 0.000 0.194 233 E C 1.915 178.263 176.600 -0.420 0.000 0.988 233 E CA 0.824 57.133 56.400 -0.153 0.000 0.811 233 E CB -0.251 29.438 29.700 -0.019 0.000 0.746 233 E HN 0.675 nan 8.360 nan 0.000 0.466 234 A N 0.658 123.154 122.820 -0.539 0.000 2.324 234 A HA 0.071 4.392 4.320 0.001 0.000 0.240 234 A C 1.382 178.644 177.584 -0.537 0.000 1.347 234 A CA 0.739 52.210 52.037 -0.943 0.000 1.036 234 A CB -0.476 18.090 19.000 -0.723 0.000 0.917 234 A HN 0.170 nan 8.150 nan 0.000 0.519 235 S N -1.364 114.219 115.700 -0.196 0.000 2.641 235 S HA -0.446 4.025 4.470 0.001 0.000 0.329 235 S C 1.908 176.395 174.600 -0.188 0.000 1.514 235 S CA 2.622 60.729 58.200 -0.155 0.000 1.441 235 S CB -1.149 61.971 63.200 -0.132 0.000 1.756 235 S HN 1.558 nan 8.310 nan 0.000 0.569 236 A N -1.181 121.432 122.820 -0.345 0.000 1.969 236 A HA 0.069 4.390 4.320 0.001 0.000 0.218 236 A C 1.605 179.005 177.584 -0.307 0.000 1.169 236 A CA 1.808 53.608 52.037 -0.395 0.000 0.635 236 A CB -0.497 18.119 19.000 -0.641 0.000 0.810 236 A HN 0.752 nan 8.150 nan 0.000 0.445 237 Y N -1.239 118.975 120.300 -0.142 0.000 2.449 237 Y HA 0.381 4.932 4.550 0.002 0.000 0.254 237 Y C 1.736 177.546 175.900 -0.150 0.000 1.140 237 Y CA -0.462 57.542 58.100 -0.161 0.000 1.272 237 Y CB -0.334 37.978 38.460 -0.247 0.000 1.114 237 Y HN 0.403 nan 8.280 nan 0.000 0.525 238 G N 1.069 109.874 108.800 0.008 0.000 2.225 238 G HA2 -0.172 3.789 3.960 0.001 0.000 0.264 238 G HA3 -0.172 3.789 3.960 0.001 0.000 0.264 238 G C -0.016 174.879 174.900 -0.008 0.000 1.060 238 G CA 0.318 45.413 45.100 -0.008 0.000 0.833 238 G HN 0.436 nan 8.290 nan 0.000 0.498 239 V N -3.074 116.835 119.914 -0.008 0.000 3.166 239 V HA 1.019 5.140 4.120 0.001 0.000 0.317 239 V C 0.259 176.365 176.094 0.020 0.000 1.136 239 V CA -0.110 62.195 62.300 0.009 0.000 1.035 239 V CB 1.956 33.782 31.823 0.005 0.000 1.110 239 V HN 1.755 nan 8.190 nan 0.000 0.450 240 S N 0.186 115.923 115.700 0.061 0.000 2.588 240 S HA 0.765 5.235 4.470 0.001 0.000 0.275 240 S C -0.415 174.262 174.600 0.127 0.000 1.130 240 S CA -0.164 58.070 58.200 0.057 0.000 0.855 240 S CB 1.428 64.653 63.200 0.041 0.000 1.116 240 S HN 2.260 nan 8.310 nan 0.000 0.472 241 V N 1.240 121.183 119.914 0.048 0.000 2.924 241 V HA 0.707 4.828 4.120 0.001 0.000 0.305 241 V C -0.382 175.792 176.094 0.133 0.000 1.073 241 V CA -0.236 62.079 62.300 0.025 0.000 1.098 241 V CB -0.635 31.110 31.823 -0.129 0.000 1.000 241 V HN 1.175 nan 8.190 nan 0.000 0.484 242 Y N 0.000 120.341 120.300 0.068 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 242 Y CB 0.000 38.526 38.460 0.109 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758