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 3gpj_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.881 68.868 0.022 0.000 0.612 2 T N 3.823 118.377 114.554 -0.000 0.000 2.847 2 T HA 0.729 5.079 4.350 -0.000 0.000 0.291 2 T C -0.281 174.429 174.700 0.016 0.000 0.998 2 T CA -0.660 61.442 62.100 0.005 0.000 0.967 2 T CB 0.274 69.137 68.868 -0.008 0.000 0.954 2 T HN 0.675 nan 8.240 nan 0.000 0.441 3 I N 1.107 121.695 120.570 0.030 0.000 2.647 3 I HA 0.949 5.119 4.170 -0.000 0.000 0.295 3 I C -0.664 175.485 176.117 0.052 0.000 1.078 3 I CA -1.427 59.898 61.300 0.043 0.000 1.048 3 I CB 2.129 40.161 38.000 0.053 0.000 1.239 3 I HN 0.434 nan 8.210 nan 0.000 0.421 4 V N 1.265 121.217 119.914 0.063 0.000 3.114 4 V HA 1.038 5.158 4.120 -0.000 0.000 0.308 4 V C -0.297 175.848 176.094 0.086 0.000 1.168 4 V CA -0.342 62.005 62.300 0.077 0.000 1.015 4 V CB 1.440 33.318 31.823 0.091 0.000 1.050 4 V HN 1.138 nan 8.190 nan 0.000 0.433 5 G N 0.423 109.280 108.800 0.095 0.000 2.617 5 G HA2 0.701 4.661 3.960 -0.000 0.000 0.306 5 G HA3 0.701 4.661 3.960 -0.000 0.000 0.306 5 G C -1.590 173.396 174.900 0.143 0.000 1.360 5 G CA -0.836 44.324 45.100 0.101 0.000 0.983 5 G HN 1.293 nan 8.290 nan 0.000 0.496 6 V N 2.445 122.467 119.914 0.180 0.000 2.610 6 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 6 V C -0.411 175.881 176.094 0.330 0.000 1.067 6 V CA -1.154 61.310 62.300 0.273 0.000 0.894 6 V CB 1.833 33.835 31.823 0.297 0.000 1.015 6 V HN 0.717 nan 8.190 nan 0.000 0.432 7 K N 4.467 125.082 120.400 0.358 0.000 2.174 7 K HA 0.665 4.985 4.320 -0.000 0.000 0.275 7 K C -0.667 176.187 176.600 0.423 0.000 1.015 7 K CA -0.124 56.350 56.287 0.310 0.000 0.933 7 K CB 1.576 34.233 32.500 0.261 0.000 1.025 7 K HN 0.627 nan 8.250 nan 0.000 0.463 8 F N -1.040 118.995 119.950 0.143 0.000 2.654 8 F HA 0.293 4.820 4.527 -0.000 0.000 0.334 8 F C 0.335 176.166 175.800 0.052 0.000 1.078 8 F CA -1.631 56.420 58.000 0.085 0.000 0.986 8 F CB 0.097 39.121 39.000 0.039 0.000 1.362 8 F HN 0.444 nan 8.300 nan 0.000 0.498 9 N N -0.406 118.376 118.700 0.137 0.000 2.695 9 N HA -0.017 4.723 4.740 -0.000 0.000 0.315 9 N C -2.560 172.875 175.510 -0.124 0.000 1.166 9 N CA -0.774 52.282 53.050 0.011 0.000 1.166 9 N CB -1.384 37.147 38.487 0.072 0.000 1.407 9 N HN 0.404 nan 8.380 nan 0.000 0.529 10 P HA 0.045 nan 4.420 nan 0.000 0.233 10 P C 0.567 177.919 177.300 0.088 0.000 1.576 10 P CA 0.317 63.465 63.100 0.079 0.000 0.962 10 P CB -0.203 31.539 31.700 0.070 0.000 1.859 11 G N -0.821 107.226 108.800 -1.255 0.000 3.212 11 G HA2 0.650 4.610 3.960 -0.000 0.000 0.188 11 G HA3 0.650 4.610 3.960 -0.000 0.000 0.188 11 G C -1.216 173.141 174.900 -0.904 0.000 1.254 11 G CA -0.473 43.989 45.100 -1.065 0.000 0.957 11 G HN 0.210 nan 8.290 nan 0.000 0.596 12 V N -1.417 118.381 119.914 -0.193 0.000 3.077 12 V HA 0.660 4.780 4.120 -0.000 0.000 0.299 12 V C -1.489 174.806 176.094 0.335 0.000 1.276 12 V CA -0.582 61.805 62.300 0.145 0.000 0.993 12 V CB 1.834 33.671 31.823 0.023 0.000 1.076 12 V HN 1.124 nan 8.190 nan 0.000 0.434 13 V N 7.241 127.327 119.914 0.287 0.000 2.876 13 V HA 0.828 4.948 4.120 -0.000 0.000 0.312 13 V C -0.947 175.206 176.094 0.099 0.000 1.085 13 V CA -0.326 62.060 62.300 0.143 0.000 0.945 13 V CB 1.945 33.803 31.823 0.058 0.000 1.017 13 V HN 1.094 nan 8.190 nan 0.000 0.428 14 I N 3.754 124.355 120.570 0.052 0.000 2.686 14 I HA 1.031 5.200 4.170 -0.000 0.000 0.295 14 I C -0.518 175.620 176.117 0.036 0.000 1.114 14 I CA -0.641 60.698 61.300 0.065 0.000 1.038 14 I CB 1.915 39.972 38.000 0.095 0.000 1.238 14 I HN 0.881 nan 8.210 nan 0.000 0.420 15 A N 3.881 126.729 122.820 0.046 0.000 2.532 15 A HA 1.064 5.383 4.320 -0.000 0.000 0.290 15 A C -0.927 176.681 177.584 0.041 0.000 1.143 15 A CA -0.269 51.788 52.037 0.034 0.000 0.728 15 A CB 1.816 20.834 19.000 0.030 0.000 1.317 15 A HN 1.737 nan 8.150 nan 0.000 0.414 16 A N 0.212 123.049 122.820 0.030 0.000 2.586 16 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 16 A C -1.117 176.466 177.584 -0.002 0.000 1.062 16 A CA -0.067 51.982 52.037 0.020 0.000 0.666 16 A CB 0.631 19.649 19.000 0.029 0.000 1.281 16 A HN 1.147 nan 8.150 nan 0.000 0.421 17 D N -0.574 119.816 120.400 -0.017 0.000 2.440 17 D HA 0.405 5.045 4.640 -0.000 0.000 0.269 17 D C 0.616 176.902 176.300 -0.024 0.000 1.249 17 D CA 0.624 54.596 54.000 -0.046 0.000 1.055 17 D CB 0.761 41.520 40.800 -0.068 0.000 1.104 17 D HN 0.810 nan 8.370 nan 0.000 0.561 18 T N -4.012 110.521 114.554 -0.034 0.000 3.288 18 T HA 0.178 4.528 4.350 -0.000 0.000 0.293 18 T C 0.533 175.228 174.700 -0.008 0.000 1.008 18 T CA -0.722 61.371 62.100 -0.011 0.000 0.929 18 T CB 0.002 68.864 68.868 -0.011 0.000 1.152 18 T HN 0.459 nan 8.240 nan 0.000 0.517 19 R N 1.432 121.923 120.500 -0.015 0.000 2.312 19 R HA 0.613 4.953 4.340 -0.000 0.000 0.311 19 R C -0.764 175.541 176.300 0.009 0.000 1.004 19 R CA -0.249 55.847 56.100 -0.007 0.000 0.902 19 R CB 1.021 31.310 30.300 -0.018 0.000 1.073 19 R HN 0.217 nan 8.270 nan 0.000 0.457 20 S N 2.579 118.288 115.700 0.015 0.000 2.482 20 S HA 0.582 5.052 4.470 -0.000 0.000 0.303 20 S C -0.965 173.647 174.600 0.020 0.000 1.091 20 S CA -0.393 57.821 58.200 0.023 0.000 1.057 20 S CB 1.518 64.735 63.200 0.029 0.000 1.031 20 S HN 0.741 nan 8.310 nan 0.000 0.485 21 T N 1.389 115.956 114.554 0.022 0.000 2.900 21 T HA 0.612 4.962 4.350 -0.000 0.000 0.303 21 T C -1.615 173.097 174.700 0.020 0.000 1.142 21 T CA -0.980 61.132 62.100 0.019 0.000 1.007 21 T CB 1.550 70.429 68.868 0.017 0.000 1.156 21 T HN 0.699 nan 8.240 nan 0.000 0.490 22 Q N 1.729 121.540 119.800 0.018 0.000 2.616 22 Q HA 0.588 4.928 4.340 -0.000 0.000 0.250 22 Q C 0.623 176.632 176.000 0.016 0.000 0.991 22 Q CA -0.875 54.938 55.803 0.017 0.000 0.707 22 Q CB 1.043 29.790 28.738 0.015 0.000 1.247 22 Q HN 1.528 nan 8.270 nan 0.000 0.491 23 G N 3.823 112.633 108.800 0.017 0.000 2.527 23 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.262 23 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.262 23 G C -1.808 173.101 174.900 0.015 0.000 1.153 23 G CA 0.034 45.143 45.100 0.015 0.000 0.954 23 G HN 0.588 nan 8.290 nan 0.000 0.552 24 P HA 0.379 nan 4.420 nan 0.000 0.267 24 P C 0.200 177.509 177.300 0.015 0.000 1.289 24 P CA 0.102 63.211 63.100 0.015 0.000 0.866 24 P CB 0.436 32.144 31.700 0.014 0.000 1.309 25 I N 1.042 121.621 120.570 0.014 0.000 2.385 25 I HA 0.145 4.315 4.170 -0.000 0.000 0.294 25 I C 0.496 176.622 176.117 0.015 0.000 0.988 25 I CA -1.213 60.095 61.300 0.014 0.000 1.265 25 I CB 1.813 39.821 38.000 0.012 0.000 1.388 25 I HN -0.315 nan 8.210 nan 0.000 0.480 26 V N 6.662 126.585 119.914 0.015 0.000 2.405 26 V HA 0.209 4.329 4.120 -0.000 0.000 0.264 26 V C 1.249 177.352 176.094 0.015 0.000 1.048 26 V CA -0.056 62.253 62.300 0.015 0.000 0.966 26 V CB 0.591 32.422 31.823 0.014 0.000 1.015 26 V HN 1.003 nan 8.190 nan 0.000 0.477 27 A N 3.921 126.751 122.820 0.016 0.000 1.855 27 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 27 A C 1.004 178.599 177.584 0.018 0.000 1.195 27 A CA 0.953 53.000 52.037 0.017 0.000 0.610 27 A CB -0.023 18.988 19.000 0.018 0.000 0.837 27 A HN 0.700 nan 8.150 nan 0.000 0.444 28 D N -1.307 119.105 120.400 0.020 0.000 2.481 28 D HA 0.386 5.025 4.640 -0.000 0.000 0.246 28 D C 0.272 176.582 176.300 0.017 0.000 1.109 28 D CA -0.368 53.644 54.000 0.021 0.000 0.845 28 D CB 1.343 42.159 40.800 0.026 0.000 1.160 28 D HN 0.121 nan 8.370 nan 0.000 0.534 29 K N 1.861 122.269 120.400 0.015 0.000 2.432 29 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 29 K C 0.545 177.148 176.600 0.005 0.000 1.038 29 K CA 0.366 56.659 56.287 0.009 0.000 0.986 29 K CB 0.238 32.745 32.500 0.011 0.000 0.782 29 K HN 0.328 nan 8.250 nan 0.000 0.485 30 N N 0.839 119.547 118.700 0.013 0.000 2.700 30 N HA 0.055 4.795 4.740 -0.000 0.000 0.242 30 N C -0.912 174.615 175.510 0.028 0.000 1.541 30 N CA -0.457 52.602 53.050 0.014 0.000 0.764 30 N CB 0.398 38.892 38.487 0.013 0.000 1.319 30 N HN 0.115 nan 8.380 nan 0.000 0.518 31 C N -0.016 119.303 119.300 0.031 0.000 2.347 31 C HA 0.926 5.386 4.460 -0.000 0.000 0.366 31 C C 0.957 175.978 174.990 0.053 0.000 1.241 31 C CA -0.628 58.417 59.018 0.046 0.000 2.360 31 C CB 0.433 28.202 27.740 0.048 0.000 2.290 31 C HN 0.498 nan 8.230 nan 0.000 0.587 32 A N 0.943 123.804 122.820 0.068 0.000 2.276 32 A HA 0.579 4.899 4.320 -0.000 0.000 0.316 32 A C 0.538 178.117 177.584 -0.008 0.000 1.229 32 A CA -0.615 51.465 52.037 0.071 0.000 0.851 32 A CB 0.301 19.382 19.000 0.136 0.000 1.165 32 A HN 0.946 nan 8.150 nan 0.000 0.513 33 K N 1.665 122.039 120.400 -0.042 0.000 2.372 33 K HA 0.195 4.515 4.320 -0.000 0.000 0.200 33 K C -0.797 175.582 176.600 -0.368 0.000 1.022 33 K CA -0.063 56.142 56.287 -0.137 0.000 1.125 33 K CB 0.140 32.636 32.500 -0.006 0.000 0.855 33 K HN 0.436 nan 8.250 nan 0.000 0.524 34 L N 2.389 123.454 121.223 -0.262 0.000 2.265 34 L HA 0.213 4.553 4.340 -0.000 0.000 0.289 34 L C -0.306 176.411 176.870 -0.255 0.000 1.033 34 L CA -0.352 54.423 54.840 -0.108 0.000 0.814 34 L CB 0.517 42.737 42.059 0.268 0.000 1.203 34 L HN 0.111 nan 8.230 nan 0.000 0.423 35 H N 3.173 122.303 119.070 0.100 0.000 2.457 35 H HA 0.404 4.960 4.556 -0.000 0.000 0.335 35 H C -0.310 174.796 175.328 -0.370 0.000 1.115 35 H CA -0.681 55.298 56.048 -0.115 0.000 1.219 35 H CB 1.893 31.601 29.762 -0.091 0.000 1.471 35 H HN 0.429 nan 8.280 nan 0.000 0.491 36 R N 3.078 123.174 120.500 -0.673 0.000 2.221 36 R HA 0.240 4.580 4.340 -0.000 0.000 0.327 36 R C 0.376 176.333 176.300 -0.571 0.000 1.033 36 R CA -0.236 55.142 56.100 -1.204 0.000 0.887 36 R CB 0.324 29.676 30.300 -1.580 0.000 1.057 36 R HN 0.642 nan 8.270 nan 0.000 0.455 37 I N 1.713 122.028 120.570 -0.425 0.000 2.731 37 I HA -0.022 4.148 4.170 -0.000 0.000 0.260 37 I C 0.332 176.331 176.117 -0.197 0.000 1.138 37 I CA 0.481 61.646 61.300 -0.225 0.000 1.461 37 I CB 0.359 38.286 38.000 -0.121 0.000 1.128 37 I HN 0.656 nan 8.210 nan 0.000 0.438 38 S N -1.575 113.997 115.700 -0.213 0.000 2.588 38 S HA 0.371 4.841 4.470 -0.000 0.000 0.269 38 S C -2.392 172.155 174.600 -0.088 0.000 1.157 38 S CA -1.095 57.038 58.200 -0.111 0.000 0.824 38 S CB 1.422 64.608 63.200 -0.024 0.000 1.126 38 S HN -0.291 nan 8.310 nan 0.000 0.464 39 P HA -0.130 nan 4.420 nan 0.000 0.219 39 P C 0.352 177.832 177.300 0.301 0.000 1.153 39 P CA 1.652 64.830 63.100 0.130 0.000 0.865 39 P CB -0.005 31.758 31.700 0.105 0.000 0.788 40 K N -1.669 118.871 120.400 0.233 0.000 2.564 40 K HA 0.300 4.620 4.320 -0.000 0.000 0.205 40 K C -0.054 176.733 176.600 0.312 0.000 1.053 40 K CA -0.085 56.376 56.287 0.291 0.000 1.072 40 K CB 0.671 33.279 32.500 0.180 0.000 0.822 40 K HN 0.146 nan 8.250 nan 0.000 0.497 41 I N 1.121 121.869 120.570 0.297 0.000 2.476 41 I HA 0.304 4.474 4.170 -0.000 0.000 0.281 41 I C -1.306 174.936 176.117 0.208 0.000 1.040 41 I CA -0.766 60.677 61.300 0.238 0.000 1.094 41 I CB 0.872 38.936 38.000 0.107 0.000 1.219 41 I HN -0.031 nan 8.210 nan 0.000 0.450 42 W N 5.381 126.712 121.300 0.051 0.000 2.627 42 W HA 0.605 5.265 4.660 -0.000 0.000 0.339 42 W C -0.312 176.244 176.519 0.061 0.000 1.058 42 W CA -0.727 56.643 57.345 0.041 0.000 1.223 42 W CB 1.540 31.016 29.460 0.028 0.000 1.389 42 W HN 0.305 nan 8.180 nan 0.000 0.541 43 C N 2.673 122.125 119.300 0.254 0.000 2.408 43 C HA 0.899 5.359 4.460 -0.000 0.000 0.321 43 C C -0.142 174.979 174.990 0.218 0.000 1.245 43 C CA -0.454 58.690 59.018 0.209 0.000 1.523 43 C CB -0.421 27.415 27.740 0.161 0.000 2.178 43 C HN 0.687 nan 8.230 nan 0.000 0.488 44 A N 3.795 126.722 122.820 0.178 0.000 2.303 44 A HA 0.836 5.156 4.320 -0.000 0.000 0.320 44 A C 0.006 177.685 177.584 0.159 0.000 1.192 44 A CA -0.091 52.022 52.037 0.127 0.000 0.821 44 A CB 0.735 19.797 19.000 0.103 0.000 1.188 44 A HN 1.359 nan 8.150 nan 0.000 0.492 45 G N 0.460 109.379 108.800 0.197 0.000 2.542 45 G HA2 0.748 4.708 3.960 -0.000 0.000 0.311 45 G HA3 0.748 4.708 3.960 -0.000 0.000 0.311 45 G C -0.530 174.473 174.900 0.171 0.000 1.298 45 G CA 0.128 45.352 45.100 0.207 0.000 0.973 45 G HN 1.401 nan 8.290 nan 0.000 0.487 46 A N 0.248 123.164 122.820 0.159 0.000 2.386 46 A HA 1.071 5.391 4.320 -0.000 0.000 0.308 46 A C 0.592 178.314 177.584 0.230 0.000 1.128 46 A CA 0.280 52.404 52.037 0.146 0.000 0.789 46 A CB 1.516 20.570 19.000 0.089 0.000 1.325 46 A HN 2.611 nan 8.150 nan 0.000 0.437 47 G N -0.765 108.149 108.800 0.191 0.000 2.384 47 G HA2 0.126 4.086 3.960 -0.000 0.000 0.200 47 G HA3 0.126 4.086 3.960 -0.000 0.000 0.200 47 G C -0.118 174.866 174.900 0.140 0.000 1.205 47 G CA -0.184 45.071 45.100 0.257 0.000 1.116 47 G HN 1.365 nan 8.290 nan 0.000 0.547 48 T N 2.278 116.901 114.554 0.114 0.000 2.751 48 T HA 0.445 4.795 4.350 -0.000 0.000 0.279 48 T C 1.845 176.568 174.700 0.038 0.000 0.941 48 T CA 1.251 63.386 62.100 0.058 0.000 1.192 48 T CB 0.669 69.554 68.868 0.028 0.000 0.883 48 T HN 1.683 nan 8.240 nan 0.000 0.534 49 A N 4.833 127.680 122.820 0.045 0.000 1.882 49 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 49 A C 2.639 180.228 177.584 0.009 0.000 1.253 49 A CA 2.350 54.414 52.037 0.044 0.000 0.664 49 A CB -1.375 17.652 19.000 0.046 0.000 0.838 49 A HN 0.946 nan 8.150 nan 0.000 0.460 50 A N -0.689 122.128 122.820 -0.005 0.000 1.927 50 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 50 A C 1.797 179.342 177.584 -0.064 0.000 1.185 50 A CA 2.406 54.425 52.037 -0.031 0.000 0.639 50 A CB -0.874 18.109 19.000 -0.029 0.000 0.820 50 A HN 0.569 nan 8.150 nan 0.000 0.451 51 D N -0.634 119.730 120.400 -0.061 0.000 2.084 51 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 51 D C 2.419 178.647 176.300 -0.120 0.000 0.990 51 D CA 2.345 56.290 54.000 -0.091 0.000 0.826 51 D CB -0.881 39.870 40.800 -0.082 0.000 0.971 51 D HN 0.645 nan 8.370 nan 0.000 0.453 52 T N -0.853 113.643 114.554 -0.097 0.000 2.737 52 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 52 T C 1.859 176.329 174.700 -0.383 0.000 1.040 52 T CA 1.665 63.673 62.100 -0.153 0.000 1.142 52 T CB -0.186 68.680 68.868 -0.003 0.000 0.861 52 T HN 0.014 nan 8.240 nan 0.000 0.456 53 E N 2.130 122.135 120.200 -0.325 0.000 2.015 53 E HA 0.096 4.445 4.350 -0.000 0.000 0.191 53 E C 2.473 178.912 176.600 -0.267 0.000 0.991 53 E CA 1.460 57.642 56.400 -0.364 0.000 0.802 53 E CB -1.009 28.601 29.700 -0.151 0.000 0.759 53 E HN 0.554 nan 8.360 nan 0.000 0.447 54 A N 0.424 123.134 122.820 -0.183 0.000 1.883 54 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 54 A C 2.585 180.055 177.584 -0.189 0.000 1.186 54 A CA 1.853 53.795 52.037 -0.159 0.000 0.624 54 A CB -1.163 17.761 19.000 -0.126 0.000 0.822 54 A HN 0.267 nan 8.150 nan 0.000 0.444 55 V N -0.715 119.080 119.914 -0.197 0.000 2.343 55 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 55 V C 2.656 178.614 176.094 -0.227 0.000 1.051 55 V CA 2.834 65.004 62.300 -0.218 0.000 1.036 55 V CB -0.726 31.008 31.823 -0.149 0.000 0.654 55 V HN 0.637 nan 8.190 nan 0.000 0.451 56 T N -0.507 113.901 114.554 -0.243 0.000 2.708 56 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 56 T C 1.811 176.391 174.700 -0.200 0.000 1.037 56 T CA 2.117 64.078 62.100 -0.232 0.000 1.146 56 T CB -0.151 68.500 68.868 -0.362 0.000 0.865 56 T HN 0.628 nan 8.240 nan 0.000 0.435 57 Q N -0.009 119.670 119.800 -0.201 0.000 2.046 57 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 57 Q C 2.351 178.259 176.000 -0.153 0.000 0.975 57 Q CA 1.003 56.710 55.803 -0.161 0.000 0.836 57 Q CB -0.349 28.306 28.738 -0.139 0.000 0.896 57 Q HN 0.324 nan 8.270 nan 0.000 0.428 58 L N 0.944 122.061 121.223 -0.176 0.000 1.971 58 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 58 L C 2.007 178.769 176.870 -0.181 0.000 1.072 58 L CA 1.780 56.509 54.840 -0.185 0.000 0.758 58 L CB -0.600 41.301 42.059 -0.262 0.000 0.889 58 L HN 0.137 nan 8.230 nan 0.000 0.433 59 I N 0.319 120.765 120.570 -0.206 0.000 2.361 59 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 59 I C 2.501 178.539 176.117 -0.131 0.000 1.133 59 I CA 1.415 62.614 61.300 -0.169 0.000 1.413 59 I CB -1.540 36.363 38.000 -0.161 0.000 1.073 59 I HN 0.381 nan 8.210 nan 0.000 0.424 60 G N -0.988 107.732 108.800 -0.133 0.000 2.480 60 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 60 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 60 G C 1.819 176.664 174.900 -0.093 0.000 1.200 60 G CA 1.111 46.140 45.100 -0.118 0.000 0.782 60 G HN 0.430 nan 8.290 nan 0.000 0.554 61 S N 0.986 116.631 115.700 -0.093 0.000 2.372 61 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 61 S C 2.311 176.881 174.600 -0.050 0.000 1.044 61 S CA 2.057 60.216 58.200 -0.068 0.000 1.050 61 S CB -0.432 62.725 63.200 -0.071 0.000 0.901 61 S HN 0.429 nan 8.310 nan 0.000 0.447 62 N N 1.109 119.771 118.700 -0.064 0.000 2.216 62 N HA 0.044 4.784 4.740 -0.000 0.000 0.183 62 N C 1.738 177.235 175.510 -0.023 0.000 1.017 62 N CA 0.952 53.974 53.050 -0.046 0.000 0.861 62 N CB -0.474 37.970 38.487 -0.072 0.000 0.986 62 N HN 0.370 nan 8.380 nan 0.000 0.428 63 I N 1.794 122.335 120.570 -0.049 0.000 2.286 63 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 63 I C 2.379 178.519 176.117 0.039 0.000 1.115 63 I CA 1.033 62.316 61.300 -0.029 0.000 1.392 63 I CB -0.819 37.148 38.000 -0.055 0.000 1.065 63 I HN 0.296 nan 8.210 nan 0.000 0.418 64 E N 1.124 121.331 120.200 0.010 0.000 2.031 64 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 64 E C 2.453 179.083 176.600 0.050 0.000 0.994 64 E CA 1.240 57.653 56.400 0.021 0.000 0.800 64 E CB -0.101 29.595 29.700 -0.007 0.000 0.752 64 E HN 0.395 nan 8.360 nan 0.000 0.447 65 L N 0.690 121.941 121.223 0.046 0.000 1.989 65 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 65 L C 2.981 179.915 176.870 0.107 0.000 1.071 65 L CA 1.790 56.668 54.840 0.062 0.000 0.749 65 L CB -0.985 41.097 42.059 0.038 0.000 0.890 65 L HN 0.435 nan 8.230 nan 0.000 0.431 66 H N -0.449 118.621 119.070 -0.001 0.000 2.353 66 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 66 H C 2.454 177.821 175.328 0.065 0.000 1.103 66 H CA 2.048 58.099 56.048 0.004 0.000 1.293 66 H CB 0.145 29.885 29.762 -0.037 0.000 1.372 66 H HN 0.279 nan 8.280 nan 0.000 0.501 67 S N -0.244 115.557 115.700 0.168 0.000 2.359 67 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 67 S C 2.284 176.908 174.600 0.040 0.000 1.035 67 S CA 1.197 59.456 58.200 0.099 0.000 1.018 67 S CB -0.238 63.020 63.200 0.097 0.000 0.876 67 S HN 0.270 nan 8.310 nan 0.000 0.448 68 L N 0.458 121.714 121.223 0.054 0.000 2.046 68 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 68 L C 2.171 179.068 176.870 0.045 0.000 1.077 68 L CA 1.787 56.652 54.840 0.042 0.000 0.747 68 L CB -1.575 40.512 42.059 0.048 0.000 0.896 68 L HN 0.508 nan 8.230 nan 0.000 0.432 69 Y N 0.529 120.779 120.300 -0.083 0.000 2.242 69 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 69 Y C 2.591 178.407 175.900 -0.140 0.000 1.137 69 Y CA 1.910 59.948 58.100 -0.103 0.000 1.181 69 Y CB -0.199 38.194 38.460 -0.111 0.000 0.989 69 Y HN 0.350 nan 8.280 nan 0.000 0.527 70 T N -4.074 110.500 114.554 0.033 0.000 3.081 70 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 70 T C 0.981 175.653 174.700 -0.046 0.000 1.100 70 T CA 0.563 62.636 62.100 -0.045 0.000 1.038 70 T CB -0.464 68.289 68.868 -0.191 0.000 0.962 70 T HN 0.231 nan 8.240 nan 0.000 0.516 71 S N 0.905 116.583 115.700 -0.035 0.000 3.587 71 S HA -0.158 4.312 4.470 -0.000 0.000 0.337 71 S C 0.136 174.735 174.600 -0.002 0.000 1.119 71 S CA 0.542 58.729 58.200 -0.021 0.000 0.976 71 S CB -1.312 61.867 63.200 -0.036 0.000 0.922 71 S HN 0.765 nan 8.310 nan 0.000 0.503 72 R N 0.267 120.773 120.500 0.011 0.000 2.854 72 R HA 0.440 4.780 4.340 -0.000 0.000 0.271 72 R C -0.402 175.933 176.300 0.059 0.000 0.994 72 R CA -1.079 55.041 56.100 0.035 0.000 0.945 72 R CB 0.814 31.140 30.300 0.042 0.000 1.194 72 R HN 0.091 nan 8.270 nan 0.000 0.476 73 E N 1.957 122.196 120.200 0.064 0.000 2.404 73 E HA 0.123 4.473 4.350 -0.000 0.000 0.261 73 E C -2.144 174.512 176.600 0.093 0.000 1.074 73 E CA -1.519 54.925 56.400 0.073 0.000 0.917 73 E CB 0.244 29.987 29.700 0.071 0.000 0.965 73 E HN 0.245 nan 8.360 nan 0.000 0.433 74 P HA 0.214 nan 4.420 nan 0.000 0.278 74 P C -0.485 176.858 177.300 0.073 0.000 1.238 74 P CA -0.048 63.103 63.100 0.086 0.000 0.794 74 P CB 0.710 32.445 31.700 0.058 0.000 0.955 75 R N 1.318 121.846 120.500 0.046 0.000 2.532 75 R HA 0.299 4.639 4.340 -0.000 0.000 0.295 75 R C 1.080 177.379 176.300 -0.002 0.000 0.968 75 R CA -0.844 55.274 56.100 0.030 0.000 0.916 75 R CB 1.187 31.492 30.300 0.008 0.000 1.124 75 R HN 0.163 nan 8.270 nan 0.000 0.463 76 V N 2.309 122.230 119.914 0.013 0.000 2.287 76 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 76 V C 2.314 178.396 176.094 -0.019 0.000 1.053 76 V CA 2.258 64.590 62.300 0.054 0.000 1.027 76 V CB -0.583 31.340 31.823 0.167 0.000 0.646 76 V HN 0.799 nan 8.190 nan 0.000 0.447 77 V N -2.077 117.766 119.914 -0.117 0.000 2.688 77 V HA -0.213 3.907 4.120 -0.000 0.000 0.256 77 V C 2.153 178.136 176.094 -0.186 0.000 1.084 77 V CA 2.299 64.475 62.300 -0.206 0.000 1.103 77 V CB -0.946 30.764 31.823 -0.187 0.000 0.688 77 V HN 0.472 nan 8.190 nan 0.000 0.480 78 S N 0.808 116.424 115.700 -0.141 0.000 2.377 78 S HA 0.164 4.634 4.470 -0.000 0.000 0.223 78 S C 2.250 176.753 174.600 -0.161 0.000 1.030 78 S CA 1.306 59.404 58.200 -0.169 0.000 0.970 78 S CB -0.359 62.717 63.200 -0.206 0.000 0.830 78 S HN 0.886 nan 8.310 nan 0.000 0.473 79 A N 1.168 123.917 122.820 -0.119 0.000 1.930 79 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 79 A C 2.073 179.594 177.584 -0.106 0.000 1.175 79 A CA 1.015 52.993 52.037 -0.098 0.000 0.627 79 A CB -0.592 18.378 19.000 -0.050 0.000 0.815 79 A HN 0.415 nan 8.150 nan 0.000 0.443 80 L N -0.652 120.485 121.223 -0.143 0.000 2.017 80 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 80 L C 2.468 179.222 176.870 -0.193 0.000 1.073 80 L CA 2.566 57.277 54.840 -0.215 0.000 0.745 80 L CB -0.572 41.195 42.059 -0.487 0.000 0.894 80 L HN 0.427 nan 8.230 nan 0.000 0.432 81 Q N -1.012 118.671 119.800 -0.194 0.000 2.046 81 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 81 Q C 2.158 178.097 176.000 -0.101 0.000 0.975 81 Q CA 2.238 57.949 55.803 -0.152 0.000 0.836 81 Q CB -0.189 28.458 28.738 -0.151 0.000 0.896 81 Q HN 0.531 nan 8.270 nan 0.000 0.428 82 M N -0.637 118.900 119.600 -0.104 0.000 2.067 82 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 82 M C 2.035 178.319 176.300 -0.027 0.000 1.069 82 M CA 1.422 56.678 55.300 -0.074 0.000 1.117 82 M CB -0.467 32.067 32.600 -0.111 0.000 1.334 82 M HN 0.223 nan 8.290 nan 0.000 0.407 83 L N 0.517 121.712 121.223 -0.047 0.000 1.956 83 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 83 L C 2.639 179.539 176.870 0.051 0.000 1.073 83 L CA 2.057 56.891 54.840 -0.011 0.000 0.762 83 L CB -0.898 41.138 42.059 -0.039 0.000 0.889 83 L HN 0.336 nan 8.230 nan 0.000 0.433 84 K N 0.095 120.498 120.400 0.006 0.000 2.044 84 K HA -0.273 4.047 4.320 -0.000 0.000 0.210 84 K C 1.903 178.555 176.600 0.086 0.000 1.049 84 K CA 2.013 58.318 56.287 0.030 0.000 0.927 84 K CB -0.510 31.970 32.500 -0.033 0.000 0.713 84 K HN 0.377 nan 8.250 nan 0.000 0.443 85 Q N -0.596 119.239 119.800 0.059 0.000 2.226 85 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 85 Q C 2.100 178.203 176.000 0.171 0.000 0.975 85 Q CA 1.695 57.554 55.803 0.093 0.000 0.866 85 Q CB -0.283 28.476 28.738 0.034 0.000 0.915 85 Q HN 0.613 nan 8.270 nan 0.000 0.440 86 H N 1.007 120.121 119.070 0.074 0.000 2.284 86 H HA -0.022 4.533 4.556 -0.000 0.000 0.304 86 H C 1.906 177.338 175.328 0.173 0.000 1.069 86 H CA 1.391 57.508 56.048 0.115 0.000 1.327 86 H CB -0.156 29.639 29.762 0.054 0.000 1.387 86 H HN 0.072 nan 8.280 nan 0.000 0.498 87 L N -0.756 120.558 121.223 0.152 0.000 2.079 87 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 87 L C 2.242 179.132 176.870 0.034 0.000 1.081 87 L CA 1.419 56.289 54.840 0.050 0.000 0.752 87 L CB -0.513 41.564 42.059 0.030 0.000 0.896 87 L HN 0.302 nan 8.230 nan 0.000 0.433 88 F N 0.898 120.829 119.950 -0.033 0.000 2.186 88 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 88 F C 2.569 178.322 175.800 -0.079 0.000 1.090 88 F CA 1.542 59.517 58.000 -0.041 0.000 1.307 88 F CB -0.127 38.857 39.000 -0.027 0.000 1.019 88 F HN -0.117 nan 8.300 nan 0.000 0.489 89 K N -0.829 119.542 120.400 -0.050 0.000 2.147 89 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 89 K C 0.809 177.127 176.600 -0.470 0.000 1.049 89 K CA 1.426 57.571 56.287 -0.238 0.000 0.936 89 K CB -0.387 31.986 32.500 -0.212 0.000 0.722 89 K HN 0.350 nan 8.250 nan 0.000 0.446 90 Y N 2.289 122.409 120.300 -0.300 0.000 2.676 90 Y HA 0.091 4.641 4.550 -0.000 0.000 0.331 90 Y C 0.038 175.747 175.900 -0.318 0.000 1.128 90 Y CA -0.554 57.392 58.100 -0.257 0.000 1.360 90 Y CB -0.176 38.127 38.460 -0.263 0.000 1.176 90 Y HN 0.083 nan 8.280 nan 0.000 0.518 94 H N 0.505 119.461 119.070 -0.190 0.000 2.545 94 H HA 0.208 4.764 4.556 -0.000 0.000 0.282 94 H C 0.793 176.052 175.328 -0.115 0.000 1.020 94 H CA 0.416 56.405 56.048 -0.099 0.000 1.243 94 H CB 0.467 30.219 29.762 -0.016 0.000 1.377 94 H HN 0.293 nan 8.280 nan 0.000 0.581 95 I N 1.424 121.946 120.570 -0.080 0.000 2.310 95 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 95 I C 0.826 176.838 176.117 -0.175 0.000 1.073 95 I CA -0.566 60.650 61.300 -0.141 0.000 1.216 95 I CB 1.293 39.164 38.000 -0.214 0.000 1.415 95 I HN 0.022 nan 8.210 nan 0.000 0.480 96 G N 5.830 114.560 108.800 -0.117 0.000 2.819 96 G HA2 0.290 4.250 3.960 -0.000 0.000 0.272 96 G HA3 0.290 4.250 3.960 -0.000 0.000 0.272 96 G C 0.308 175.112 174.900 -0.161 0.000 0.701 96 G CA -0.111 44.920 45.100 -0.115 0.000 2.095 96 G HN 0.663 nan 8.290 nan 0.000 0.577 97 A N 1.562 124.164 122.820 -0.362 0.000 2.331 97 A HA 0.778 5.098 4.320 -0.000 0.000 0.320 97 A C -1.339 175.937 177.584 -0.514 0.000 1.138 97 A CA -0.722 51.153 52.037 -0.271 0.000 0.790 97 A CB 1.198 20.098 19.000 -0.168 0.000 1.206 97 A HN 0.439 nan 8.150 nan 0.000 0.470 98 Y N 2.128 122.411 120.300 -0.028 0.000 2.326 98 Y HA 0.591 5.141 4.550 -0.000 0.000 0.329 98 Y C -0.376 175.489 175.900 -0.058 0.000 0.973 98 Y CA -0.442 57.610 58.100 -0.080 0.000 1.162 98 Y CB 1.735 40.148 38.460 -0.078 0.000 1.147 98 Y HN 0.567 nan 8.280 nan 0.000 0.456 99 L N 4.322 125.564 121.223 0.033 0.000 2.371 99 L HA 0.670 5.010 4.340 -0.000 0.000 0.262 99 L C -0.824 176.075 176.870 0.048 0.000 1.006 99 L CA -0.943 53.930 54.840 0.056 0.000 0.818 99 L CB 2.782 44.871 42.059 0.050 0.000 1.354 99 L HN 0.504 nan 8.230 nan 0.000 0.415 100 I N 2.480 123.099 120.570 0.082 0.000 2.382 100 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 100 I C -0.727 175.467 176.117 0.127 0.000 1.007 100 I CA -0.605 60.751 61.300 0.093 0.000 1.142 100 I CB 2.012 40.061 38.000 0.080 0.000 1.289 100 I HN 0.244 nan 8.210 nan 0.000 0.453 101 V N 6.877 126.885 119.914 0.157 0.000 2.483 101 V HA 0.917 5.037 4.120 -0.000 0.000 0.295 101 V C -0.162 176.051 176.094 0.197 0.000 1.035 101 V CA 0.012 62.421 62.300 0.183 0.000 0.896 101 V CB 1.535 33.465 31.823 0.179 0.000 0.986 101 V HN 0.837 nan 8.190 nan 0.000 0.447 102 A N 4.245 127.178 122.820 0.188 0.000 2.583 102 A HA 1.081 5.401 4.320 -0.000 0.000 0.289 102 A C -0.098 177.604 177.584 0.197 0.000 1.151 102 A CA -0.176 51.956 52.037 0.158 0.000 0.695 102 A CB 1.642 20.712 19.000 0.116 0.000 1.290 102 A HN 2.308 nan 8.150 nan 0.000 0.419 103 G N -2.054 106.845 108.800 0.165 0.000 2.361 103 G HA2 0.597 4.557 3.960 -0.000 0.000 0.305 103 G HA3 0.597 4.557 3.960 -0.000 0.000 0.305 103 G C -1.064 173.928 174.900 0.155 0.000 1.367 103 G CA 0.240 45.449 45.100 0.182 0.000 0.951 103 G HN 2.133 nan 8.290 nan 0.000 0.615 104 V N -1.627 118.370 119.914 0.138 0.000 2.680 104 V HA 0.958 5.078 4.120 -0.000 0.000 0.309 104 V C 0.128 176.303 176.094 0.135 0.000 1.052 104 V CA 0.402 62.763 62.300 0.102 0.000 0.908 104 V CB 1.598 33.443 31.823 0.035 0.000 1.001 104 V HN 1.347 nan 8.190 nan 0.000 0.431 105 D N 1.103 121.594 120.400 0.151 0.000 2.582 105 D HA 0.088 4.728 4.640 -0.000 0.000 0.126 105 D C 1.450 177.819 176.300 0.115 0.000 1.413 105 D CA 1.203 55.286 54.000 0.138 0.000 1.518 105 D CB -0.526 40.371 40.800 0.162 0.000 1.965 105 D HN 1.183 nan 8.370 nan 0.000 0.196 106 T N -2.176 112.462 114.554 0.141 0.000 7.416 106 T HA 0.006 4.356 4.350 -0.000 0.000 0.282 106 T C 1.189 175.963 174.700 0.123 0.000 1.069 106 T CA 2.549 64.743 62.100 0.156 0.000 2.306 106 T CB -1.807 67.185 68.868 0.206 0.000 2.707 106 T HN 1.742 nan 8.240 nan 0.000 1.230 107 G N -0.237 108.595 108.800 0.054 0.000 2.280 107 G HA2 0.386 4.346 3.960 -0.000 0.000 0.277 107 G HA3 0.386 4.346 3.960 -0.000 0.000 0.277 107 G C -0.500 174.196 174.900 -0.340 0.000 1.288 107 G CA 0.020 45.031 45.100 -0.148 0.000 1.075 107 G HN 1.764 nan 8.290 nan 0.000 0.480 108 S N -0.068 115.329 115.700 -0.505 0.000 2.509 108 S HA 0.846 5.316 4.470 -0.000 0.000 0.297 108 S C -0.533 173.625 174.600 -0.736 0.000 1.118 108 S CA -0.540 57.387 58.200 -0.455 0.000 1.074 108 S CB 1.575 64.591 63.200 -0.305 0.000 1.038 108 S HN 0.918 nan 8.310 nan 0.000 0.498 109 H N 1.220 120.213 119.070 -0.130 0.000 2.821 109 H HA 0.668 5.224 4.556 -0.000 0.000 0.373 109 H C -1.492 173.611 175.328 -0.375 0.000 1.165 109 H CA -0.848 55.016 56.048 -0.306 0.000 1.154 109 H CB 1.849 31.457 29.762 -0.257 0.000 1.765 109 H HN 0.571 nan 8.280 nan 0.000 0.549 110 L N 2.503 123.388 121.223 -0.563 0.000 2.482 110 L HA 0.456 4.796 4.340 -0.000 0.000 0.269 110 L C -1.969 174.530 176.870 -0.618 0.000 0.967 110 L CA -0.319 54.271 54.840 -0.416 0.000 0.851 110 L CB 0.677 42.601 42.059 -0.225 0.000 1.242 110 L HN 0.390 nan 8.230 nan 0.000 0.404 111 F N 1.379 121.340 119.950 0.018 0.000 2.664 111 F HA 0.867 5.394 4.527 -0.000 0.000 0.329 111 F C 0.071 175.874 175.800 0.004 0.000 1.090 111 F CA -0.490 57.509 58.000 -0.001 0.000 0.978 111 F CB 2.298 41.298 39.000 -0.000 0.000 1.378 111 F HN 0.446 nan 8.300 nan 0.000 0.495 112 S N 0.547 116.393 115.700 0.242 0.000 2.536 112 S HA 0.867 5.337 4.470 -0.000 0.000 0.271 112 S C -1.393 173.263 174.600 0.092 0.000 1.134 112 S CA -0.697 57.570 58.200 0.111 0.000 0.897 112 S CB 1.453 64.697 63.200 0.073 0.000 1.094 112 S HN 0.521 nan 8.310 nan 0.000 0.473 113 I N 2.744 123.314 120.570 0.001 0.000 2.608 113 I HA 0.473 4.642 4.170 -0.000 0.000 0.295 113 I C -0.409 175.640 176.117 -0.114 0.000 1.049 113 I CA -0.793 60.519 61.300 0.020 0.000 1.063 113 I CB 1.989 39.993 38.000 0.007 0.000 1.248 113 I HN 0.656 nan 8.210 nan 0.000 0.424 114 H N 3.473 122.588 119.070 0.075 0.000 2.492 114 H HA 0.303 4.859 4.556 -0.000 0.000 0.345 114 H C 0.715 175.958 175.328 -0.141 0.000 1.136 114 H CA -0.471 55.633 56.048 0.092 0.000 1.202 114 H CB 2.272 32.168 29.762 0.223 0.000 1.524 114 H HN 0.839 nan 8.280 nan 0.000 0.506 115 A N 2.469 124.970 122.820 -0.531 0.000 2.023 115 A HA -0.269 4.051 4.320 -0.000 0.000 0.223 115 A C 1.615 179.031 177.584 -0.280 0.000 1.180 115 A CA 1.691 53.406 52.037 -0.537 0.000 0.659 115 A CB -0.670 17.828 19.000 -0.836 0.000 0.817 115 A HN 0.742 nan 8.150 nan 0.000 0.466 116 H N -1.934 117.118 119.070 -0.031 0.000 2.548 116 H HA 0.185 4.741 4.556 -0.000 0.000 0.268 116 H C 1.726 177.128 175.328 0.123 0.000 0.975 116 H CA 1.082 57.135 56.048 0.009 0.000 1.195 116 H CB 0.177 29.959 29.762 0.035 0.000 1.397 116 H HN 0.709 nan 8.280 nan 0.000 0.572 117 G N 1.036 109.962 108.800 0.211 0.000 2.168 117 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.197 117 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.197 117 G C 0.326 175.321 174.900 0.159 0.000 0.997 117 G CA 0.345 45.580 45.100 0.224 0.000 0.658 117 G HN 0.508 nan 8.290 nan 0.000 0.513 118 S N 0.056 115.856 115.700 0.168 0.000 2.616 118 S HA 0.836 5.306 4.470 -0.000 0.000 0.277 118 S C 0.061 174.743 174.600 0.136 0.000 1.234 118 S CA 0.536 58.792 58.200 0.093 0.000 1.028 118 S CB 2.190 65.417 63.200 0.045 0.000 0.988 118 S HN 1.523 nan 8.310 nan 0.000 0.522 119 T N -0.601 113.992 114.554 0.065 0.000 2.893 119 T HA 0.663 5.013 4.350 -0.000 0.000 0.291 119 T C -1.497 173.252 174.700 0.082 0.000 1.028 119 T CA -0.860 61.287 62.100 0.078 0.000 0.995 119 T CB 1.601 70.442 68.868 -0.045 0.000 1.051 119 T HN 0.621 nan 8.240 nan 0.000 0.470 120 D N 0.424 120.909 120.400 0.142 0.000 2.477 120 D HA 0.613 5.253 4.640 -0.000 0.000 0.234 120 D C -1.164 175.248 176.300 0.186 0.000 1.048 120 D CA -0.473 53.598 54.000 0.119 0.000 0.959 120 D CB 2.732 43.593 40.800 0.101 0.000 1.408 120 D HN 0.522 nan 8.370 nan 0.000 0.496 121 V N -0.097 119.877 119.914 0.100 0.000 2.686 121 V HA 0.840 4.960 4.120 -0.000 0.000 0.306 121 V C -0.494 175.493 176.094 -0.177 0.000 1.065 121 V CA 0.036 62.362 62.300 0.043 0.000 0.894 121 V CB 1.368 33.273 31.823 0.138 0.000 1.004 121 V HN 0.750 nan 8.190 nan 0.000 0.424 122 G N 4.229 112.841 108.800 -0.314 0.000 2.554 122 G HA2 0.357 4.317 3.960 -0.000 0.000 0.306 122 G HA3 0.357 4.317 3.960 -0.000 0.000 0.306 122 G C -0.932 173.648 174.900 -0.533 0.000 1.320 122 G CA -0.094 44.719 45.100 -0.479 0.000 0.800 122 G HN 0.636 nan 8.290 nan 0.000 0.481 123 Y N -0.535 119.604 120.300 -0.268 0.000 2.510 123 Y HA 0.305 4.855 4.550 -0.000 0.000 0.273 123 Y C 0.403 176.244 175.900 -0.098 0.000 1.119 123 Y CA 0.339 58.352 58.100 -0.145 0.000 1.286 123 Y CB 0.433 38.812 38.460 -0.135 0.000 1.061 123 Y HN 0.496 nan 8.280 nan 0.000 0.542 124 Y N -1.555 118.571 120.300 -0.291 0.000 2.479 124 Y HA 0.747 5.297 4.550 -0.000 0.000 0.338 124 Y C -1.786 174.035 175.900 -0.131 0.000 1.055 124 Y CA -2.689 55.286 58.100 -0.208 0.000 1.023 124 Y CB 0.640 38.904 38.460 -0.327 0.000 1.287 124 Y HN -0.210 nan 8.280 nan 0.000 0.447 125 L N 3.468 124.680 121.223 -0.018 0.000 2.465 125 L HA 0.869 5.209 4.340 -0.000 0.000 0.257 125 L C -0.779 176.113 176.870 0.037 0.000 0.988 125 L CA -1.008 53.804 54.840 -0.047 0.000 0.827 125 L CB 2.829 44.861 42.059 -0.046 0.000 1.397 125 L HN 0.909 nan 8.230 nan 0.000 0.410 126 S N 1.694 117.413 115.700 0.032 0.000 2.546 126 S HA 0.892 5.362 4.470 -0.000 0.000 0.274 126 S C -1.297 173.321 174.600 0.030 0.000 1.121 126 S CA -0.734 57.494 58.200 0.047 0.000 0.887 126 S CB 2.166 65.404 63.200 0.064 0.000 1.094 126 S HN 0.554 nan 8.310 nan 0.000 0.474 127 L N 0.990 122.226 121.223 0.022 0.000 2.479 127 L HA 0.866 5.206 4.340 -0.000 0.000 0.255 127 L C 0.394 177.259 176.870 -0.010 0.000 1.026 127 L CA -0.130 54.709 54.840 -0.002 0.000 0.842 127 L CB 2.061 44.114 42.059 -0.009 0.000 1.444 127 L HN 1.381 nan 8.230 nan 0.000 0.409 128 G N 0.298 109.066 108.800 -0.052 0.000 2.525 128 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.685 128 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.685 128 G C 0.343 175.216 174.900 -0.046 0.000 1.290 128 G CA -0.082 44.989 45.100 -0.050 0.000 0.915 128 G HN 0.854 nan 8.290 nan 0.000 0.548 129 S N -1.082 114.598 115.700 -0.033 0.000 2.507 129 S HA 0.210 4.680 4.470 -0.000 0.000 0.235 129 S C 2.071 176.669 174.600 -0.004 0.000 0.988 129 S CA 1.716 59.903 58.200 -0.021 0.000 0.944 129 S CB 0.209 63.402 63.200 -0.012 0.000 0.762 129 S HN 2.055 nan 8.310 nan 0.000 0.526 130 G N 0.832 109.632 108.800 -0.000 0.000 3.126 130 G HA2 0.108 4.068 3.960 -0.000 0.000 0.224 130 G HA3 0.108 4.068 3.960 -0.000 0.000 0.224 130 G C 1.122 176.034 174.900 0.021 0.000 1.142 130 G CA 0.371 45.478 45.100 0.012 0.000 0.759 130 G HN 0.502 nan 8.290 nan 0.000 0.550 131 S N 0.498 116.206 115.700 0.013 0.000 2.390 131 S HA -0.236 4.234 4.470 -0.000 0.000 0.234 131 S C 2.345 176.967 174.600 0.036 0.000 1.063 131 S CA 1.697 59.910 58.200 0.021 0.000 1.108 131 S CB -0.210 62.995 63.200 0.007 0.000 0.975 131 S HN 0.161 nan 8.310 nan 0.000 0.442 132 L N 1.472 122.714 121.223 0.031 0.000 2.056 132 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 132 L C 2.860 179.759 176.870 0.048 0.000 1.078 132 L CA 1.821 56.684 54.840 0.038 0.000 0.749 132 L CB -1.380 40.697 42.059 0.030 0.000 0.901 132 L HN 0.437 nan 8.230 nan 0.000 0.433 133 A N -0.635 122.215 122.820 0.049 0.000 1.858 133 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 133 A C 2.498 180.124 177.584 0.071 0.000 1.190 133 A CA 1.966 54.040 52.037 0.061 0.000 0.617 133 A CB -1.061 17.978 19.000 0.066 0.000 0.827 133 A HN 0.390 nan 8.150 nan 0.000 0.443 134 A N -0.983 121.878 122.820 0.068 0.000 1.851 134 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 134 A C 2.195 179.838 177.584 0.098 0.000 1.195 134 A CA 2.544 54.630 52.037 0.082 0.000 0.622 134 A CB -0.618 18.425 19.000 0.072 0.000 0.831 134 A HN 0.578 nan 8.150 nan 0.000 0.444 135 M N 0.347 120.004 119.600 0.094 0.000 2.195 135 M HA -0.128 4.352 4.480 -0.000 0.000 0.260 135 M C 2.043 178.407 176.300 0.106 0.000 1.066 135 M CA 1.552 56.924 55.300 0.119 0.000 1.089 135 M CB -0.781 31.875 32.600 0.094 0.000 1.377 135 M HN 0.430 nan 8.290 nan 0.000 0.411 136 A N -1.091 121.773 122.820 0.075 0.000 1.877 136 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 136 A C 2.171 179.770 177.584 0.026 0.000 1.186 136 A CA 2.069 54.135 52.037 0.048 0.000 0.620 136 A CB -1.242 17.784 19.000 0.043 0.000 0.822 136 A HN 0.365 nan 8.150 nan 0.000 0.443 137 V N 0.315 120.263 119.914 0.056 0.000 2.287 137 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 137 V C 2.595 178.722 176.094 0.055 0.000 1.053 137 V CA 2.071 64.415 62.300 0.072 0.000 1.027 137 V CB -0.913 31.001 31.823 0.152 0.000 0.646 137 V HN 0.562 nan 8.190 nan 0.000 0.447 138 L N -0.459 120.820 121.223 0.093 0.000 2.017 138 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 138 L C 2.652 179.500 176.870 -0.037 0.000 1.073 138 L CA 1.443 56.322 54.840 0.066 0.000 0.745 138 L CB -0.746 41.424 42.059 0.184 0.000 0.894 138 L HN 0.289 nan 8.230 nan 0.000 0.432 139 E N -0.146 120.080 120.200 0.042 0.000 2.401 139 E HA -0.119 4.231 4.350 -0.000 0.000 0.199 139 E C 2.149 178.727 176.600 -0.038 0.000 1.023 139 E CA 0.844 57.272 56.400 0.047 0.000 0.859 139 E CB 0.050 29.809 29.700 0.098 0.000 0.780 139 E HN 0.408 nan 8.360 nan 0.000 0.523 140 S N -0.654 114.958 115.700 -0.147 0.000 2.492 140 S HA 0.041 4.511 4.470 -0.000 0.000 0.218 140 S C 1.128 175.444 174.600 -0.474 0.000 1.016 140 S CA 0.053 58.047 58.200 -0.345 0.000 0.916 140 S CB 0.270 63.153 63.200 -0.529 0.000 0.791 140 S HN 0.324 nan 8.310 nan 0.000 0.513 141 H N -2.171 116.911 119.070 0.020 0.000 3.233 141 H HA 0.217 4.773 4.556 -0.000 0.000 0.263 141 H C -0.354 174.959 175.328 -0.025 0.000 1.168 141 H CA -0.718 55.328 56.048 -0.004 0.000 1.159 141 H CB -0.004 29.761 29.762 0.005 0.000 1.593 141 H HN 0.363 nan 8.280 nan 0.000 0.580 142 W N 4.389 125.607 121.300 -0.137 0.000 2.218 142 W HA 0.319 4.979 4.660 -0.000 0.000 0.326 142 W C -0.047 176.373 176.519 -0.165 0.000 1.276 142 W CA -0.144 57.065 57.345 -0.226 0.000 1.210 142 W CB 0.642 29.739 29.460 -0.605 0.000 1.143 142 W HN -0.014 nan 8.180 nan 0.000 0.563 143 K N 3.985 123.643 120.400 -1.237 0.000 2.508 143 K HA 0.401 4.721 4.320 -0.000 0.000 0.260 143 K C -1.215 174.315 176.600 -1.784 0.000 0.949 143 K CA -1.137 54.475 56.287 -1.125 0.000 0.834 143 K CB 1.692 33.874 32.500 -0.530 0.000 1.365 143 K HN 0.536 nan 8.250 nan 0.000 0.437 144 Q N 1.379 120.436 119.800 -1.238 0.000 2.364 144 Q HA 0.027 4.367 4.340 -0.000 0.000 0.267 144 Q C -0.911 174.800 176.000 -0.481 0.000 0.999 144 Q CA 0.879 56.191 55.803 -0.818 0.000 0.886 144 Q CB 0.361 28.884 28.738 -0.359 0.000 1.243 144 Q HN 0.630 nan 8.270 nan 0.000 0.415 145 D N 2.435 122.653 120.400 -0.304 0.000 3.515 145 D HA -0.173 4.467 4.640 -0.000 0.000 0.247 145 D C -1.359 174.852 176.300 -0.149 0.000 1.084 145 D CA 0.650 54.556 54.000 -0.157 0.000 1.030 145 D CB -0.796 39.928 40.800 -0.128 0.000 0.946 145 D HN 0.446 nan 8.370 nan 0.000 0.420 146 L N 0.833 122.010 121.223 -0.077 0.000 2.334 146 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 146 L C 1.514 178.423 176.870 0.066 0.000 1.036 146 L CA -0.632 54.179 54.840 -0.048 0.000 0.807 146 L CB 1.700 43.736 42.059 -0.039 0.000 1.231 146 L HN 0.224 nan 8.230 nan 0.000 0.438 147 T N -1.803 112.750 114.554 -0.002 0.000 2.868 147 T HA 0.121 4.471 4.350 -0.000 0.000 0.292 147 T C 1.041 175.653 174.700 -0.147 0.000 1.028 147 T CA -0.501 61.597 62.100 -0.003 0.000 1.059 147 T CB 1.142 69.984 68.868 -0.044 0.000 0.991 147 T HN 0.738 nan 8.240 nan 0.000 0.531 148 K N 0.860 121.075 120.400 -0.309 0.000 2.107 148 K HA -0.272 4.048 4.320 -0.000 0.000 0.211 148 K C 1.859 178.154 176.600 -0.509 0.000 1.049 148 K CA 2.296 58.062 56.287 -0.869 0.000 0.927 148 K CB -0.219 31.915 32.500 -0.610 0.000 0.714 148 K HN 0.744 nan 8.250 nan 0.000 0.452 149 E N 0.615 120.653 120.200 -0.269 0.000 2.047 149 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 149 E C 1.888 178.406 176.600 -0.138 0.000 0.987 149 E CA 1.555 57.849 56.400 -0.176 0.000 0.799 149 E CB 0.014 29.650 29.700 -0.106 0.000 0.752 149 E HN 0.407 nan 8.360 nan 0.000 0.449 150 E N 0.429 120.556 120.200 -0.122 0.000 2.038 150 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 150 E C 2.120 178.677 176.600 -0.072 0.000 1.000 150 E CA 1.117 57.465 56.400 -0.087 0.000 0.803 150 E CB -0.275 29.374 29.700 -0.084 0.000 0.750 150 E HN 0.276 nan 8.360 nan 0.000 0.448 151 A N 1.578 124.341 122.820 -0.096 0.000 1.873 151 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 151 A C 2.248 179.799 177.584 -0.055 0.000 1.193 151 A CA 1.525 53.542 52.037 -0.035 0.000 0.629 151 A CB -0.832 18.133 19.000 -0.058 0.000 0.826 151 A HN 0.177 nan 8.150 nan 0.000 0.447 152 I N -0.902 119.577 120.570 -0.153 0.000 2.264 152 I HA -0.268 3.901 4.170 -0.000 0.000 0.248 152 I C 2.626 178.735 176.117 -0.013 0.000 1.111 152 I CA 1.504 62.726 61.300 -0.130 0.000 1.382 152 I CB -0.382 37.480 38.000 -0.230 0.000 1.060 152 I HN 0.271 nan 8.210 nan 0.000 0.418 153 K N 0.974 121.373 120.400 -0.001 0.000 1.985 153 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 153 K C 2.191 178.817 176.600 0.044 0.000 1.047 153 K CA 1.493 57.801 56.287 0.035 0.000 0.932 153 K CB -0.635 31.862 32.500 -0.005 0.000 0.716 153 K HN 0.117 nan 8.250 nan 0.000 0.439 154 L N 1.231 122.477 121.223 0.038 0.000 1.997 154 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 154 L C 2.279 179.212 176.870 0.106 0.000 1.074 154 L CA 2.424 57.314 54.840 0.083 0.000 0.763 154 L CB -0.988 41.140 42.059 0.116 0.000 0.890 154 L HN 0.236 nan 8.230 nan 0.000 0.434 155 A N -1.761 121.116 122.820 0.094 0.000 1.851 155 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 155 A C 2.528 180.162 177.584 0.083 0.000 1.195 155 A CA 2.251 54.343 52.037 0.092 0.000 0.622 155 A CB -1.386 17.653 19.000 0.065 0.000 0.831 155 A HN 0.539 nan 8.150 nan 0.000 0.444 156 S N -0.450 115.302 115.700 0.087 0.000 2.383 156 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 156 S C 1.656 176.307 174.600 0.084 0.000 1.030 156 S CA 1.846 60.111 58.200 0.107 0.000 1.002 156 S CB -0.596 62.720 63.200 0.194 0.000 0.829 156 S HN 0.552 nan 8.310 nan 0.000 0.467 157 D N 1.163 121.616 120.400 0.090 0.000 2.117 157 D HA 0.036 4.676 4.640 -0.000 0.000 0.198 157 D C 2.217 178.581 176.300 0.108 0.000 0.982 157 D CA 1.247 55.307 54.000 0.099 0.000 0.828 157 D CB -0.630 40.227 40.800 0.096 0.000 0.967 157 D HN 0.476 nan 8.370 nan 0.000 0.464 158 A N 1.023 123.907 122.820 0.106 0.000 1.877 158 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 158 A C 2.125 179.747 177.584 0.064 0.000 1.186 158 A CA 0.905 53.003 52.037 0.101 0.000 0.620 158 A CB -0.512 18.554 19.000 0.111 0.000 0.822 158 A HN 0.121 nan 8.150 nan 0.000 0.443 159 I N 0.298 120.893 120.570 0.042 0.000 2.226 159 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 159 I C 2.610 178.686 176.117 -0.067 0.000 1.100 159 I CA 1.369 62.666 61.300 -0.006 0.000 1.374 159 I CB -1.734 36.260 38.000 -0.009 0.000 1.057 159 I HN 0.482 nan 8.210 nan 0.000 0.413 160 Q N 0.707 120.475 119.800 -0.054 0.000 2.030 160 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 160 Q C 2.448 178.415 176.000 -0.055 0.000 0.986 160 Q CA 2.060 57.775 55.803 -0.146 0.000 0.843 160 Q CB -0.375 28.411 28.738 0.079 0.000 0.904 160 Q HN 0.541 nan 8.270 nan 0.000 0.420 161 A N 1.330 124.212 122.820 0.103 0.000 1.929 161 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 161 A C 2.305 179.946 177.584 0.093 0.000 1.211 161 A CA 2.281 54.407 52.037 0.148 0.000 0.657 161 A CB -1.521 17.550 19.000 0.119 0.000 0.827 161 A HN 0.539 nan 8.150 nan 0.000 0.462 162 G N -0.466 108.347 108.800 0.021 0.000 2.414 162 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 162 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 162 G C 1.547 176.416 174.900 -0.051 0.000 1.188 162 G CA 1.032 46.130 45.100 -0.003 0.000 0.783 162 G HN 0.499 nan 8.290 nan 0.000 0.537 163 I N -0.451 120.004 120.570 -0.192 0.000 2.087 163 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 163 I C 2.748 178.758 176.117 -0.178 0.000 1.054 163 I CA 1.760 62.860 61.300 -0.334 0.000 1.311 163 I CB -0.389 37.169 38.000 -0.737 0.000 1.024 163 I HN 0.350 nan 8.210 nan 0.000 0.402 164 W N 0.746 122.058 121.300 0.019 0.000 2.355 164 W HA -0.175 4.485 4.660 -0.000 0.000 0.309 164 W C 2.262 178.791 176.519 0.016 0.000 1.206 164 W CA 0.748 58.103 57.345 0.016 0.000 1.284 164 W CB -0.524 28.946 29.460 0.016 0.000 1.145 164 W HN 0.145 nan 8.180 nan 0.000 0.502 165 N N -1.002 117.848 118.700 0.250 0.000 2.353 165 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 165 N C -0.582 174.983 175.510 0.093 0.000 1.098 165 N CA 0.313 53.452 53.050 0.149 0.000 0.872 165 N CB 0.173 38.736 38.487 0.127 0.000 0.970 165 N HN -0.076 nan 8.380 nan 0.000 0.467 166 D N -0.300 120.143 120.400 0.072 0.000 2.391 166 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 166 D C 0.543 176.864 176.300 0.036 0.000 1.069 166 D CA -0.486 53.540 54.000 0.043 0.000 0.831 166 D CB 1.387 42.201 40.800 0.024 0.000 1.204 166 D HN -0.123 nan 8.370 nan 0.000 0.503 167 L N 2.661 123.905 121.223 0.035 0.000 2.376 167 L HA 0.170 4.510 4.340 -0.000 0.000 0.219 167 L C 2.116 178.997 176.870 0.019 0.000 1.133 167 L CA 0.820 55.679 54.840 0.032 0.000 0.816 167 L CB 0.033 42.111 42.059 0.032 0.000 0.933 167 L HN 0.576 nan 8.230 nan 0.000 0.449 168 G N -1.261 107.547 108.800 0.013 0.000 2.985 168 G HA2 0.047 4.007 3.960 -0.000 0.000 0.209 168 G HA3 0.047 4.007 3.960 -0.000 0.000 0.209 168 G C 0.447 175.346 174.900 -0.001 0.000 1.165 168 G CA 0.026 45.130 45.100 0.008 0.000 0.776 168 G HN 0.256 nan 8.290 nan 0.000 0.541 169 S N -1.284 114.410 115.700 -0.010 0.000 2.600 169 S HA 0.871 5.341 4.470 -0.000 0.000 0.300 169 S C 0.076 174.638 174.600 -0.062 0.000 1.087 169 S CA -0.053 58.126 58.200 -0.035 0.000 0.965 169 S CB 2.341 65.515 63.200 -0.042 0.000 1.089 169 S HN 0.750 nan 8.310 nan 0.000 0.496 170 G N -0.156 108.585 108.800 -0.099 0.000 2.320 170 G HA2 0.533 4.493 3.960 -0.000 0.000 0.296 170 G HA3 0.533 4.493 3.960 -0.000 0.000 0.296 170 G C -0.454 174.356 174.900 -0.150 0.000 1.306 170 G CA 0.212 45.223 45.100 -0.148 0.000 0.836 170 G HN 1.106 nan 8.290 nan 0.000 0.517 171 S N -1.136 114.467 115.700 -0.162 0.000 4.122 171 S HA -0.223 4.247 4.470 -0.000 0.000 0.626 171 S C 0.688 175.196 174.600 -0.154 0.000 1.919 171 S CA 1.338 59.467 58.200 -0.118 0.000 4.206 171 S CB -1.537 61.626 63.200 -0.062 0.000 0.206 171 S HN 1.160 nan 8.310 nan 0.000 0.522 172 N N 0.344 118.983 118.700 -0.102 0.000 2.491 172 N HA 0.614 5.354 4.740 -0.000 0.000 0.279 172 N C -1.242 174.216 175.510 -0.088 0.000 1.236 172 N CA -0.634 52.361 53.050 -0.092 0.000 0.982 172 N CB 0.831 39.286 38.487 -0.053 0.000 1.194 172 N HN 0.314 nan 8.380 nan 0.000 0.582 173 V N 1.049 120.928 119.914 -0.059 0.000 2.350 173 V HA 0.266 4.386 4.120 -0.000 0.000 0.285 173 V C -1.028 175.080 176.094 0.024 0.000 1.014 173 V CA -0.675 61.614 62.300 -0.017 0.000 0.831 173 V CB 1.116 32.943 31.823 0.008 0.000 1.000 173 V HN 0.580 nan 8.190 nan 0.000 0.433 174 D N 3.403 123.808 120.400 0.008 0.000 2.168 174 D HA 0.677 5.317 4.640 -0.000 0.000 0.246 174 D C -0.412 175.874 176.300 -0.023 0.000 1.050 174 D CA 0.013 54.000 54.000 -0.022 0.000 0.857 174 D CB 2.295 43.101 40.800 0.011 0.000 1.169 174 D HN 0.291 nan 8.370 nan 0.000 0.453 175 V N 0.899 120.746 119.914 -0.111 0.000 2.962 175 V HA 0.551 4.671 4.120 -0.000 0.000 0.313 175 V C -0.627 175.346 176.094 -0.201 0.000 1.099 175 V CA -0.850 61.357 62.300 -0.154 0.000 0.971 175 V CB 2.460 34.101 31.823 -0.303 0.000 1.028 175 V HN 0.741 nan 8.190 nan 0.000 0.430 176 C N 3.554 122.750 119.300 -0.174 0.000 2.505 176 C HA 0.752 5.212 4.460 -0.000 0.000 0.342 176 C C -0.793 174.068 174.990 -0.216 0.000 1.121 176 C CA -0.200 58.658 59.018 -0.266 0.000 1.306 176 C CB 0.415 27.922 27.740 -0.389 0.000 1.897 176 C HN 0.730 nan 8.230 nan 0.000 0.446 177 V N 7.681 127.466 119.914 -0.216 0.000 2.394 177 V HA 0.516 4.636 4.120 -0.000 0.000 0.282 177 V C 0.097 176.164 176.094 -0.045 0.000 1.031 177 V CA -0.155 62.087 62.300 -0.097 0.000 0.881 177 V CB 1.508 33.254 31.823 -0.130 0.000 0.982 177 V HN 0.908 nan 8.190 nan 0.000 0.451 178 M N 4.338 123.982 119.600 0.072 0.000 2.016 178 M HA 0.395 4.875 4.480 -0.000 0.000 0.315 178 M C -0.274 176.101 176.300 0.126 0.000 0.930 178 M CA 0.001 55.344 55.300 0.072 0.000 0.899 178 M CB 1.244 33.885 32.600 0.068 0.000 1.401 178 M HN 0.679 nan 8.290 nan 0.000 0.386 179 E N 2.361 122.647 120.200 0.143 0.000 2.200 179 E HA 0.275 4.625 4.350 -0.000 0.000 0.283 179 E C 0.745 177.370 176.600 0.042 0.000 1.015 179 E CA -0.264 56.225 56.400 0.148 0.000 0.819 179 E CB 1.088 30.923 29.700 0.224 0.000 1.081 179 E HN 0.698 nan 8.360 nan 0.000 0.397 180 I N 3.495 124.046 120.570 -0.032 0.000 2.182 180 I HA -0.355 3.815 4.170 -0.000 0.000 0.248 180 I C 1.800 177.921 176.117 0.008 0.000 1.073 180 I CA 1.951 63.233 61.300 -0.031 0.000 1.335 180 I CB -0.178 37.781 38.000 -0.068 0.000 1.031 180 I HN 0.759 nan 8.210 nan 0.000 0.420 181 G N 0.054 108.867 108.800 0.022 0.000 2.539 181 G HA2 0.015 3.975 3.960 -0.000 0.000 0.215 181 G HA3 0.015 3.975 3.960 -0.000 0.000 0.215 181 G C 0.929 175.851 174.900 0.036 0.000 1.141 181 G CA -0.011 45.106 45.100 0.027 0.000 0.806 181 G HN 0.279 nan 8.290 nan 0.000 0.533 182 K N 0.067 120.493 120.400 0.043 0.000 2.502 182 K HA 0.392 4.712 4.320 -0.000 0.000 0.256 182 K C -1.106 175.524 176.600 0.051 0.000 1.053 182 K CA -0.964 55.349 56.287 0.043 0.000 1.002 182 K CB 0.580 33.103 32.500 0.039 0.000 1.384 182 K HN -0.174 nan 8.250 nan 0.000 0.537 183 D N 0.581 121.010 120.400 0.049 0.000 2.339 183 D HA 0.214 4.854 4.640 -0.000 0.000 0.245 183 D C -0.569 175.760 176.300 0.049 0.000 1.115 183 D CA -0.027 54.009 54.000 0.061 0.000 0.917 183 D CB 1.069 41.904 40.800 0.059 0.000 1.192 183 D HN 0.533 nan 8.370 nan 0.000 0.428 184 A N 1.864 124.723 122.820 0.065 0.000 2.450 184 A HA 0.296 4.616 4.320 -0.000 0.000 0.255 184 A C 0.147 177.688 177.584 -0.071 0.000 1.096 184 A CA -0.367 51.664 52.037 -0.010 0.000 0.778 184 A CB -0.086 18.918 19.000 0.008 0.000 1.031 184 A HN 0.547 nan 8.150 nan 0.000 0.494 185 E N 2.351 122.475 120.200 -0.127 0.000 2.113 185 E HA 0.410 4.760 4.350 -0.000 0.000 0.273 185 E C -1.304 175.166 176.600 -0.217 0.000 0.924 185 E CA -0.600 55.725 56.400 -0.125 0.000 0.764 185 E CB 1.016 30.660 29.700 -0.094 0.000 1.104 185 E HN 0.569 nan 8.360 nan 0.000 0.406 186 Y N 5.151 125.226 120.300 -0.374 0.000 2.350 186 Y HA 0.387 4.937 4.550 -0.000 0.000 0.340 186 Y C -1.325 174.447 175.900 -0.213 0.000 1.006 186 Y CA -0.709 57.121 58.100 -0.451 0.000 1.166 186 Y CB 0.499 38.619 38.460 -0.565 0.000 1.168 186 Y HN 0.587 nan 8.280 nan 0.000 0.502 190 N N 3.012 121.648 118.700 -0.105 0.000 2.756 190 N HA -0.259 4.481 4.740 -0.000 0.000 0.248 190 N C -0.040 175.463 175.510 -0.012 0.000 1.062 190 N CA 1.235 54.258 53.050 -0.045 0.000 0.696 190 N CB -1.721 36.741 38.487 -0.041 0.000 0.946 190 N HN 0.739 nan 8.380 nan 0.000 0.548 191 Y N -0.122 120.099 120.300 -0.131 0.000 2.403 191 Y HA 0.066 4.616 4.550 -0.000 0.000 0.291 191 Y C 0.324 176.179 175.900 -0.075 0.000 1.143 191 Y CA 0.977 59.010 58.100 -0.112 0.000 1.257 191 Y CB 0.364 38.752 38.460 -0.120 0.000 0.984 191 Y HN 0.305 nan 8.280 nan 0.000 0.550 192 L N 0.646 121.778 121.223 -0.152 0.000 2.493 192 L HA 0.292 4.632 4.340 -0.000 0.000 0.265 192 L C -0.708 176.100 176.870 -0.103 0.000 0.954 192 L CA -0.536 54.184 54.840 -0.200 0.000 0.844 192 L CB 2.302 44.251 42.059 -0.184 0.000 1.302 192 L HN -0.011 nan 8.230 nan 0.000 0.405 193 T N -1.846 112.659 114.554 -0.082 0.000 3.504 193 T HA 0.286 4.636 4.350 -0.000 0.000 0.286 193 T C -1.850 172.844 174.700 -0.011 0.000 1.530 193 T CA -1.071 61.001 62.100 -0.047 0.000 1.652 193 T CB 0.522 69.368 68.868 -0.036 0.000 0.895 193 T HN 0.415 nan 8.240 nan 0.000 0.674 194 P HA 0.219 nan 4.420 nan 0.000 0.256 194 P C -0.422 176.991 177.300 0.188 0.000 1.335 194 P CA -0.107 63.069 63.100 0.127 0.000 0.808 194 P CB 0.059 31.900 31.700 0.235 0.000 1.305 195 N N 0.180 118.934 118.700 0.090 0.000 2.646 195 N HA 0.130 4.870 4.740 -0.000 0.000 0.303 195 N C -0.801 174.745 175.510 0.060 0.000 1.921 195 N CA -0.182 52.931 53.050 0.105 0.000 0.872 195 N CB 1.609 40.132 38.487 0.060 0.000 1.327 195 N HN -0.089 nan 8.380 nan 0.000 0.492 196 V N 1.067 121.013 119.914 0.053 0.000 2.488 196 V HA 0.227 4.347 4.120 -0.000 0.000 0.277 196 V C 1.226 177.343 176.094 0.038 0.000 1.046 196 V CA -0.556 61.764 62.300 0.035 0.000 0.986 196 V CB 1.330 33.167 31.823 0.024 0.000 0.989 196 V HN 0.226 nan 8.190 nan 0.000 0.475 197 R N 3.794 124.314 120.500 0.034 0.000 2.623 197 R HA 0.078 4.418 4.340 -0.000 0.000 0.271 197 R C 0.509 176.827 176.300 0.029 0.000 1.043 197 R CA -0.153 55.968 56.100 0.035 0.000 1.083 197 R CB 0.567 30.887 30.300 0.033 0.000 0.974 197 R HN 0.952 nan 8.270 nan 0.000 0.436 198 E N 2.280 122.498 120.200 0.029 0.000 2.390 198 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 198 E C -0.545 176.068 176.600 0.022 0.000 1.076 198 E CA -0.533 55.880 56.400 0.022 0.000 0.905 198 E CB 0.700 30.412 29.700 0.020 0.000 0.984 198 E HN 0.484 nan 8.360 nan 0.000 0.427 199 E N 1.936 122.145 120.200 0.015 0.000 2.465 199 E HA -0.070 4.280 4.350 -0.000 0.000 0.260 199 E C -0.409 176.201 176.600 0.017 0.000 0.980 199 E CA 0.000 56.408 56.400 0.012 0.000 0.927 199 E CB 0.618 30.319 29.700 0.002 0.000 0.934 199 E HN 0.292 nan 8.360 nan 0.000 0.459 200 K N 3.098 123.514 120.400 0.026 0.000 2.380 200 K HA -0.095 4.225 4.320 -0.000 0.000 0.267 200 K C 0.838 177.446 176.600 0.013 0.000 0.990 200 K CA -0.099 56.215 56.287 0.045 0.000 0.946 200 K CB 0.521 33.075 32.500 0.089 0.000 0.937 200 K HN 0.496 nan 8.250 nan 0.000 0.491 201 Q N 1.386 121.203 119.800 0.028 0.000 2.167 201 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 201 Q C -0.022 175.933 176.000 -0.075 0.000 0.970 201 Q CA 1.619 57.419 55.803 -0.005 0.000 0.855 201 Q CB 0.251 29.006 28.738 0.028 0.000 0.911 201 Q HN 0.418 nan 8.270 nan 0.000 0.438 202 K N -1.474 118.829 120.400 -0.163 0.000 2.533 202 K HA 0.435 4.755 4.320 -0.000 0.000 0.272 202 K C -1.476 174.768 176.600 -0.593 0.000 0.985 202 K CA -0.617 55.436 56.287 -0.390 0.000 0.876 202 K CB 1.875 34.070 32.500 -0.509 0.000 1.452 202 K HN -0.061 nan 8.250 nan 0.000 0.439 203 S N 1.270 116.638 115.700 -0.554 0.000 2.508 203 S HA 0.365 4.835 4.470 -0.000 0.000 0.284 203 S C -0.709 173.488 174.600 -0.670 0.000 1.192 203 S CA -0.451 57.486 58.200 -0.439 0.000 1.070 203 S CB 0.329 63.391 63.200 -0.231 0.000 1.004 203 S HN 0.545 nan 8.310 nan 0.000 0.493 204 Y N 2.563 122.759 120.300 -0.175 0.000 2.708 204 Y HA 0.371 4.921 4.550 -0.000 0.000 0.287 204 Y C 0.880 176.481 175.900 -0.498 0.000 1.145 204 Y CA -0.443 57.453 58.100 -0.340 0.000 1.249 204 Y CB 0.057 38.347 38.460 -0.283 0.000 1.152 204 Y HN 0.539 nan 8.280 nan 0.000 0.532 205 K N 1.181 121.447 120.400 -0.223 0.000 2.412 205 K HA 0.122 4.442 4.320 -0.000 0.000 0.284 205 K C -0.829 175.665 176.600 -0.176 0.000 1.046 205 K CA -0.030 56.183 56.287 -0.123 0.000 0.999 205 K CB 0.136 32.602 32.500 -0.057 0.000 0.941 205 K HN 0.041 nan 8.250 nan 0.000 0.474 206 F N 5.540 125.520 119.950 0.048 0.000 2.389 206 F HA 0.221 4.748 4.527 -0.000 0.000 0.337 206 F C -1.254 174.561 175.800 0.025 0.000 1.112 206 F CA -1.902 56.123 58.000 0.040 0.000 1.192 206 F CB 0.327 39.352 39.000 0.041 0.000 1.185 206 F HN 0.484 nan 8.300 nan 0.000 0.552 207 P HA 0.143 nan 4.420 nan 0.000 0.276 207 P C -0.719 176.651 177.300 0.117 0.000 1.253 207 P CA -0.377 62.796 63.100 0.121 0.000 0.766 207 P CB 0.543 32.298 31.700 0.092 0.000 0.845 208 R N 1.956 122.507 120.500 0.084 0.000 2.566 208 R HA 0.206 4.546 4.340 -0.000 0.000 0.273 208 R C 1.441 177.768 176.300 0.045 0.000 0.981 208 R CA 1.213 57.349 56.100 0.061 0.000 1.091 208 R CB -0.531 29.796 30.300 0.044 0.000 0.924 208 R HN 0.879 nan 8.270 nan 0.000 0.411 209 G N 1.415 110.232 108.800 0.029 0.000 2.195 209 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.224 209 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.224 209 G C 0.948 175.853 174.900 0.009 0.000 0.990 209 G CA 0.328 45.437 45.100 0.016 0.000 0.639 209 G HN 0.600 nan 8.290 nan 0.000 0.514 210 T N 1.218 115.781 114.554 0.016 0.000 2.746 210 T HA 0.046 4.396 4.350 -0.000 0.000 0.267 210 T C 1.417 176.080 174.700 -0.061 0.000 1.039 210 T CA 1.817 63.915 62.100 -0.003 0.000 1.142 210 T CB -0.174 68.701 68.868 0.012 0.000 0.866 210 T HN 0.507 nan 8.240 nan 0.000 0.444 211 T N 2.521 117.024 114.554 -0.086 0.000 2.817 211 T HA 0.573 4.923 4.350 -0.000 0.000 0.293 211 T C -0.003 174.665 174.700 -0.053 0.000 0.964 211 T CA -0.652 61.391 62.100 -0.096 0.000 1.085 211 T CB 1.097 69.897 68.868 -0.112 0.000 0.921 211 T HN 0.285 nan 8.240 nan 0.000 0.502 212 A N 3.713 126.505 122.820 -0.047 0.000 2.354 212 A HA 0.565 4.885 4.320 -0.000 0.000 0.281 212 A C 0.012 177.579 177.584 -0.028 0.000 1.174 212 A CA -0.519 51.500 52.037 -0.030 0.000 0.828 212 A CB 0.123 19.108 19.000 -0.026 0.000 1.099 212 A HN 0.693 nan 8.150 nan 0.000 0.516 213 V N 4.453 124.354 119.914 -0.020 0.000 2.483 213 V HA 0.260 4.380 4.120 -0.000 0.000 0.295 213 V C 1.015 177.101 176.094 -0.013 0.000 1.035 213 V CA -0.327 61.963 62.300 -0.017 0.000 0.896 213 V CB 1.489 33.303 31.823 -0.014 0.000 0.986 213 V HN 0.954 nan 8.190 nan 0.000 0.447 214 L N 2.314 123.529 121.223 -0.012 0.000 2.200 214 L HA 0.309 4.649 4.340 -0.000 0.000 0.200 214 L C 0.988 177.854 176.870 -0.007 0.000 1.072 214 L CA 0.943 55.778 54.840 -0.009 0.000 0.787 214 L CB 0.169 42.222 42.059 -0.009 0.000 0.957 214 L HN 0.636 nan 8.230 nan 0.000 0.459 215 K N -0.445 119.950 120.400 -0.007 0.000 2.495 215 K HA 0.437 4.757 4.320 -0.000 0.000 0.268 215 K C -1.429 175.168 176.600 -0.005 0.000 1.008 215 K CA -0.626 55.657 56.287 -0.005 0.000 0.882 215 K CB 2.606 35.103 32.500 -0.005 0.000 1.443 215 K HN -0.121 nan 8.250 nan 0.000 0.447 216 E N 0.551 120.748 120.200 -0.003 0.000 2.390 216 E HA 0.476 4.826 4.350 -0.000 0.000 0.280 216 E C -2.085 174.515 176.600 -0.002 0.000 0.992 216 E CA -0.628 55.770 56.400 -0.003 0.000 0.790 216 E CB 1.880 31.579 29.700 -0.002 0.000 1.248 216 E HN 0.735 nan 8.360 nan 0.000 0.447 217 S N 1.975 117.674 115.700 -0.001 0.000 2.611 217 S HA 0.478 4.948 4.470 -0.000 0.000 0.270 217 S C -1.050 173.550 174.600 0.000 0.000 1.131 217 S CA -0.913 57.287 58.200 -0.000 0.000 0.826 217 S CB 0.355 63.555 63.200 -0.001 0.000 1.095 217 S HN 0.457 nan 8.310 nan 0.000 0.461 218 I N 1.316 121.887 120.570 0.001 0.000 2.566 218 I HA 0.567 4.737 4.170 -0.000 0.000 0.303 218 I C -0.523 175.595 176.117 0.001 0.000 0.983 218 I CA -1.130 60.171 61.300 0.002 0.000 1.235 218 I CB 1.766 39.767 38.000 0.002 0.000 1.386 218 I HN 0.522 nan 8.210 nan 0.000 0.494 219 V N 3.433 123.349 119.914 0.002 0.000 2.630 219 V HA 0.269 4.389 4.120 -0.000 0.000 0.305 219 V C -0.202 175.893 176.094 0.002 0.000 1.046 219 V CA -0.829 61.472 62.300 0.002 0.000 0.934 219 V CB 1.760 33.584 31.823 0.002 0.000 1.003 219 V HN 0.700 nan 8.190 nan 0.000 0.451 220 N N 2.224 120.925 118.700 0.002 0.000 2.439 220 N HA 0.391 5.131 4.740 -0.000 0.000 0.249 220 N C 0.076 175.587 175.510 0.002 0.000 1.003 220 N CA -0.257 52.794 53.050 0.002 0.000 0.942 220 N CB 1.104 39.591 38.487 0.001 0.000 1.115 220 N HN 0.520 nan 8.380 nan 0.000 0.505 221 I N 1.609 122.181 120.570 0.002 0.000 3.339 221 I HA 0.193 4.363 4.170 -0.000 0.000 0.285 221 I C 0.259 176.377 176.117 0.002 0.000 1.201 221 I CA 0.120 61.422 61.300 0.003 0.000 1.434 221 I CB -0.182 37.820 38.000 0.003 0.000 1.152 221 I HN 0.494 nan 8.210 nan 0.000 0.443 222 C N 4.012 123.313 119.300 0.003 0.000 2.627 222 C HA 0.115 4.575 4.460 -0.000 0.000 0.404 222 C C 0.904 175.895 174.990 0.002 0.000 1.340 222 C CA -1.141 57.879 59.018 0.002 0.000 1.758 222 C CB -1.473 26.268 27.740 0.003 0.000 2.501 222 C HN 0.486 nan 8.230 nan 0.000 0.588 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.001 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683