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 1iea_1_D DATA FIRST_RESID 1 DATA SEQUENCE GGGRPWFLEY CKSEcHFYNG TQRVRLLVRY FYNLEENLRF DSDVGEFRAV DATA SEQUENCE TELGRPDAEN WNSQPEFLEQ KRAEVDTVcR HNYEIFDNFL VPRRVEPTVT DATA SEQUENCE VYPTKTQPLE HHNLLVcSVS DFYPGNIEVR WFRNGKEEKT GIVSTGLVRN DATA SEQUENCE GDWTFQTLVM LETVPQSGEV YTcQVEHPSL TDPVTVEW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.830 174.900 -0.117 0.000 0.946 1 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 2 G N -1.238 107.509 108.800 -0.088 0.000 2.509 2 G HA2 0.668 4.628 3.960 -0.001 0.000 0.269 2 G HA3 0.668 4.628 3.960 -0.001 0.000 0.269 2 G C 0.968 175.815 174.900 -0.088 0.000 1.416 2 G CA 0.152 45.197 45.100 -0.091 0.000 1.052 2 G HN 2.136 nan 8.290 nan 0.000 0.542 3 G N -2.004 106.749 108.800 -0.078 0.000 2.902 3 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.215 3 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.215 3 G C 0.526 175.385 174.900 -0.067 0.000 0.976 3 G CA 0.293 45.351 45.100 -0.070 0.000 0.794 3 G HN 0.740 nan 8.290 nan 0.000 0.557 4 R N 1.436 121.975 120.500 0.065 0.000 2.652 4 R HA 0.017 4.356 4.340 -0.001 0.000 0.266 4 R C -2.149 174.222 176.300 0.119 0.000 0.866 4 R CA 0.250 56.393 56.100 0.070 0.000 1.107 4 R CB -0.057 30.272 30.300 0.049 0.000 0.884 4 R HN 0.129 nan 8.270 nan 0.000 0.421 5 P HA 0.106 nan 4.420 nan 0.000 0.271 5 P C -1.065 176.139 177.300 -0.160 0.000 1.216 5 P CA 0.013 63.037 63.100 -0.126 0.000 0.771 5 P CB 0.390 32.053 31.700 -0.061 0.000 0.864 6 W N 2.358 123.242 121.300 -0.695 0.000 3.107 6 W HA 0.613 5.273 4.660 -0.000 0.000 0.331 6 W C -2.358 173.565 176.519 -0.994 0.000 1.204 6 W CA -1.083 55.918 57.345 -0.574 0.000 1.184 6 W CB 0.440 29.733 29.460 -0.279 0.000 1.421 6 W HN 0.146 nan 8.180 nan 0.000 0.544 7 F N 2.743 122.782 119.950 0.149 0.000 2.562 7 F HA 0.569 5.095 4.527 -0.001 0.000 0.319 7 F C -0.779 175.126 175.800 0.175 0.000 1.154 7 F CA -0.950 57.056 58.000 0.009 0.000 0.931 7 F CB 1.922 40.984 39.000 0.104 0.000 1.198 7 F HN 0.173 nan 8.300 nan 0.000 0.444 8 L N 2.966 124.334 121.223 0.242 0.000 2.385 8 L HA 0.683 5.023 4.340 -0.001 0.000 0.273 8 L C -1.021 176.082 176.870 0.388 0.000 0.990 8 L CA -0.489 54.551 54.840 0.333 0.000 0.821 8 L CB 1.867 44.172 42.059 0.410 0.000 1.279 8 L HN 0.586 nan 8.230 nan 0.000 0.412 9 E N 3.725 124.165 120.200 0.399 0.000 2.102 9 E HA 0.321 4.671 4.350 -0.001 0.000 0.263 9 E C -2.154 174.710 176.600 0.440 0.000 0.894 9 E CA -0.284 56.377 56.400 0.435 0.000 0.746 9 E CB 0.677 30.590 29.700 0.354 0.000 1.129 9 E HN 0.425 nan 8.360 nan 0.000 0.416 10 Y N 4.611 125.101 120.300 0.317 0.000 2.361 10 Y HA 0.582 5.132 4.550 -0.001 0.000 0.337 10 Y C -1.614 174.465 175.900 0.299 0.000 0.965 10 Y CA -2.000 56.258 58.100 0.263 0.000 1.091 10 Y CB 1.134 39.730 38.460 0.226 0.000 1.182 10 Y HN 0.681 nan 8.280 nan 0.000 0.450 11 C N 7.738 127.095 119.300 0.095 0.000 2.535 11 C HA 0.676 5.136 4.460 -0.001 0.000 0.319 11 C C -1.567 173.326 174.990 -0.161 0.000 1.171 11 C CA -0.730 58.150 59.018 -0.229 0.000 1.394 11 C CB 0.510 27.984 27.740 -0.443 0.000 1.990 11 C HN 0.935 nan 8.230 nan 0.000 0.466 12 K N 4.291 124.595 120.400 -0.160 0.000 2.358 12 K HA 0.494 4.813 4.320 -0.001 0.000 0.260 12 K C -0.674 175.928 176.600 0.004 0.000 0.956 12 K CA -0.085 56.185 56.287 -0.028 0.000 0.834 12 K CB 1.913 34.426 32.500 0.021 0.000 1.102 12 K HN 0.682 nan 8.250 nan 0.000 0.431 13 S N 2.987 118.706 115.700 0.032 0.000 2.448 13 S HA 0.193 4.663 4.470 -0.001 0.000 0.320 13 S C -0.793 173.848 174.600 0.068 0.000 1.071 13 S CA -0.853 57.378 58.200 0.051 0.000 1.113 13 S CB 0.694 63.920 63.200 0.043 0.000 0.972 13 S HN 0.448 nan 8.310 nan 0.000 0.465 14 E N 1.422 121.673 120.200 0.084 0.000 2.145 14 E HA 0.364 4.714 4.350 -0.001 0.000 0.270 14 E C -1.009 175.578 176.600 -0.020 0.000 0.906 14 E CA -0.669 55.747 56.400 0.027 0.000 0.761 14 E CB 1.073 30.805 29.700 0.054 0.000 1.116 14 E HN 0.430 nan 8.360 nan 0.000 0.408 15 c N 3.411 121.925 118.600 -0.143 0.000 2.347 15 c HA 0.260 4.829 4.570 -0.001 0.000 0.353 15 c C -0.027 173.679 174.090 -0.639 0.000 1.273 15 c CA -0.606 55.523 56.329 -0.333 0.000 1.861 15 c CB -0.684 41.671 42.510 -0.259 0.000 2.420 15 c HN 0.686 nan 8.230 nan 0.000 0.542 16 H N 2.693 121.433 119.070 -0.550 0.000 2.595 16 H HA 0.295 4.851 4.556 -0.001 0.000 0.313 16 H C -1.036 173.878 175.328 -0.689 0.000 1.023 16 H CA -0.108 55.647 56.048 -0.489 0.000 1.218 16 H CB 0.804 30.363 29.762 -0.340 0.000 1.403 16 H HN 0.560 nan 8.280 nan 0.000 0.477 17 F N 2.882 122.700 119.950 -0.219 0.000 2.334 17 F HA 0.148 4.675 4.527 -0.000 0.000 0.367 17 F C 0.579 176.232 175.800 -0.244 0.000 1.115 17 F CA -0.666 57.203 58.000 -0.218 0.000 1.116 17 F CB 0.337 39.174 39.000 -0.272 0.000 1.230 17 F HN 0.532 nan 8.300 nan 0.000 0.484 18 Y N 0.651 121.010 120.300 0.097 0.000 2.314 18 Y HA -0.073 4.477 4.550 -0.001 0.000 0.293 18 Y C 1.250 177.186 175.900 0.061 0.000 1.129 18 Y CA 0.805 58.946 58.100 0.069 0.000 1.201 18 Y CB 0.080 38.559 38.460 0.032 0.000 0.999 18 Y HN 0.467 nan 8.280 nan 0.000 0.541 19 N N -0.255 118.552 118.700 0.178 0.000 2.751 19 N HA 0.297 5.037 4.740 -0.001 0.000 0.234 19 N C 0.054 175.577 175.510 0.021 0.000 1.403 19 N CA 0.592 53.701 53.050 0.098 0.000 0.747 19 N CB 0.130 38.671 38.487 0.089 0.000 1.326 19 N HN 0.365 nan 8.380 nan 0.000 0.532 20 G N 1.375 110.121 108.800 -0.089 0.000 2.611 20 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.301 20 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.301 20 G C 0.804 175.467 174.900 -0.396 0.000 1.233 20 G CA 0.930 45.732 45.100 -0.496 0.000 0.993 20 G HN 0.914 nan 8.290 nan 0.000 0.553 21 T N -1.412 112.991 114.554 -0.252 0.000 3.144 21 T HA 0.311 4.660 4.350 -0.001 0.000 0.249 21 T C 1.821 176.544 174.700 0.038 0.000 1.089 21 T CA 1.424 63.510 62.100 -0.023 0.000 0.989 21 T CB 0.452 69.345 68.868 0.041 0.000 0.992 21 T HN 0.516 nan 8.240 nan 0.000 0.540 22 Q N 1.732 121.551 119.800 0.032 0.000 1.969 22 Q HA 0.141 4.480 4.340 -0.001 0.000 0.198 22 Q C 0.959 176.992 176.000 0.056 0.000 0.978 22 Q CA 1.074 56.903 55.803 0.045 0.000 0.830 22 Q CB 0.025 28.790 28.738 0.044 0.000 0.896 22 Q HN 0.480 nan 8.270 nan 0.000 0.431 23 R N 0.815 121.369 120.500 0.090 0.000 2.246 23 R HA 0.488 4.828 4.340 -0.001 0.000 0.332 23 R C -1.162 175.238 176.300 0.168 0.000 0.974 23 R CA -0.198 55.974 56.100 0.120 0.000 0.837 23 R CB 1.328 31.719 30.300 0.151 0.000 1.145 23 R HN -0.049 nan 8.270 nan 0.000 0.467 24 V N 3.417 123.383 119.914 0.087 0.000 2.823 24 V HA 0.560 4.679 4.120 -0.001 0.000 0.312 24 V C -0.483 175.613 176.094 0.003 0.000 1.072 24 V CA -0.988 61.294 62.300 -0.030 0.000 0.937 24 V CB 2.413 34.179 31.823 -0.095 0.000 1.013 24 V HN 0.682 nan 8.190 nan 0.000 0.430 25 R N 3.114 123.594 120.500 -0.033 0.000 2.533 25 R HA 0.651 4.990 4.340 -0.001 0.000 0.288 25 R C -2.170 174.144 176.300 0.023 0.000 1.039 25 R CA -0.668 55.447 56.100 0.025 0.000 0.909 25 R CB 1.721 32.086 30.300 0.108 0.000 1.195 25 R HN 0.604 nan 8.270 nan 0.000 0.438 26 L N 4.963 126.207 121.223 0.034 0.000 2.307 26 L HA 0.568 4.907 4.340 -0.001 0.000 0.282 26 L C -1.600 175.341 176.870 0.118 0.000 1.051 26 L CA -0.540 54.353 54.840 0.089 0.000 0.804 26 L CB 1.464 43.589 42.059 0.109 0.000 1.197 26 L HN 0.722 nan 8.230 nan 0.000 0.431 27 L N 6.068 127.390 121.223 0.165 0.000 2.504 27 L HA 0.549 4.889 4.340 -0.001 0.000 0.265 27 L C -1.362 175.608 176.870 0.167 0.000 0.975 27 L CA -0.169 54.750 54.840 0.132 0.000 0.864 27 L CB 1.804 43.894 42.059 0.051 0.000 1.212 27 L HN 0.375 nan 8.230 nan 0.000 0.416 28 V N 5.281 125.317 119.914 0.203 0.000 2.481 28 V HA 0.627 4.747 4.120 -0.001 0.000 0.286 28 V C 0.026 176.226 176.094 0.177 0.000 1.042 28 V CA -0.501 61.910 62.300 0.183 0.000 0.928 28 V CB 1.655 33.638 31.823 0.267 0.000 0.986 28 V HN 0.699 nan 8.190 nan 0.000 0.462 29 R N 3.286 123.816 120.500 0.050 0.000 2.628 29 R HA 0.607 4.946 4.340 -0.001 0.000 0.288 29 R C -1.839 174.313 176.300 -0.247 0.000 0.980 29 R CA -0.704 55.356 56.100 -0.067 0.000 0.891 29 R CB 2.133 32.367 30.300 -0.109 0.000 1.188 29 R HN 0.594 nan 8.270 nan 0.000 0.450 30 Y N 1.630 121.734 120.300 -0.326 0.000 2.446 30 Y HA 0.544 5.094 4.550 -0.000 0.000 0.338 30 Y C -0.521 175.095 175.900 -0.472 0.000 1.055 30 Y CA -0.637 57.355 58.100 -0.180 0.000 1.101 30 Y CB 1.462 39.942 38.460 0.034 0.000 1.221 30 Y HN 0.389 nan 8.280 nan 0.000 0.460 31 F N 1.698 121.782 119.950 0.222 0.000 2.578 31 F HA 0.361 4.888 4.527 -0.000 0.000 0.311 31 F C -1.287 174.721 175.800 0.346 0.000 1.094 31 F CA -1.318 56.827 58.000 0.242 0.000 0.923 31 F CB 1.513 40.650 39.000 0.228 0.000 1.230 31 F HN 0.300 nan 8.300 nan 0.000 0.450 32 Y N 4.204 124.707 120.300 0.338 0.000 2.376 32 Y HA 0.474 5.023 4.550 -0.001 0.000 0.326 32 Y C 0.202 176.217 175.900 0.191 0.000 0.970 32 Y CA -1.108 57.136 58.100 0.241 0.000 1.248 32 Y CB 0.011 38.557 38.460 0.143 0.000 1.117 32 Y HN 0.793 nan 8.280 nan 0.000 0.476 33 N N 2.139 120.705 118.700 -0.223 0.000 1.347 33 N HA -0.348 4.391 4.740 -0.001 0.000 0.148 33 N C 0.643 176.239 175.510 0.144 0.000 0.780 33 N CA 2.529 55.403 53.050 -0.294 0.000 1.015 33 N CB -1.028 36.899 38.487 -0.932 0.000 1.262 33 N HN 0.666 nan 8.380 nan 0.000 0.496 34 L N 0.446 121.729 121.223 0.100 0.000 2.446 34 L HA 0.166 4.505 4.340 -0.001 0.000 0.219 34 L C 0.774 177.796 176.870 0.252 0.000 1.116 34 L CA 0.387 55.354 54.840 0.211 0.000 0.844 34 L CB -0.211 41.948 42.059 0.166 0.000 0.970 34 L HN 0.388 nan 8.230 nan 0.000 0.457 35 E N 2.100 122.432 120.200 0.219 0.000 2.152 35 E HA 0.050 4.399 4.350 -0.001 0.000 0.285 35 E C -0.358 176.400 176.600 0.263 0.000 1.043 35 E CA -0.270 56.265 56.400 0.226 0.000 0.839 35 E CB 0.713 30.508 29.700 0.160 0.000 1.069 35 E HN 0.098 nan 8.360 nan 0.000 0.399 36 E N 3.651 123.971 120.200 0.200 0.000 2.257 36 E HA 0.001 4.350 4.350 -0.001 0.000 0.278 36 E C 0.146 176.721 176.600 -0.041 0.000 1.049 36 E CA 0.010 56.345 56.400 -0.109 0.000 0.876 36 E CB 0.443 30.009 29.700 -0.222 0.000 1.035 36 E HN 0.643 nan 8.360 nan 0.000 0.419 37 N N 4.034 122.714 118.700 -0.034 0.000 2.257 37 N HA 0.139 4.878 4.740 -0.001 0.000 0.200 37 N C -0.527 174.972 175.510 -0.018 0.000 1.163 37 N CA -0.330 52.721 53.050 0.002 0.000 0.891 37 N CB 0.560 39.072 38.487 0.041 0.000 1.067 37 N HN 0.296 nan 8.380 nan 0.000 0.497 38 L N -0.588 120.638 121.223 0.005 0.000 2.469 38 L HA 0.605 4.945 4.340 -0.001 0.000 0.256 38 L C -1.645 175.327 176.870 0.170 0.000 1.006 38 L CA -0.711 54.156 54.840 0.045 0.000 0.832 38 L CB 2.129 44.134 42.059 -0.090 0.000 1.421 38 L HN 0.189 nan 8.230 nan 0.000 0.410 39 R N 2.453 123.085 120.500 0.221 0.000 2.680 39 R HA 0.555 4.895 4.340 -0.001 0.000 0.269 39 R C -2.260 174.200 176.300 0.266 0.000 1.026 39 R CA -0.611 55.628 56.100 0.231 0.000 0.889 39 R CB 1.651 31.994 30.300 0.073 0.000 1.241 39 R HN 0.603 nan 8.270 nan 0.000 0.463 40 F N 3.531 123.514 119.950 0.055 0.000 2.610 40 F HA 0.340 4.867 4.527 -0.001 0.000 0.355 40 F C -1.253 174.460 175.800 -0.145 0.000 1.140 40 F CA -0.697 57.184 58.000 -0.200 0.000 1.037 40 F CB 1.218 39.929 39.000 -0.482 0.000 1.287 40 F HN 0.447 nan 8.300 nan 0.000 0.457 41 D N 3.059 123.110 120.400 -0.582 0.000 2.280 41 D HA 0.150 4.789 4.640 -0.001 0.000 0.236 41 D C 0.969 176.893 176.300 -0.627 0.000 1.082 41 D CA -0.039 53.720 54.000 -0.401 0.000 0.834 41 D CB 1.974 42.621 40.800 -0.255 0.000 1.100 41 D HN 0.535 nan 8.370 nan 0.000 0.486 42 S N 2.526 118.012 115.700 -0.355 0.000 2.500 42 S HA -0.148 4.322 4.470 -0.001 0.000 0.239 42 S C 0.982 175.452 174.600 -0.216 0.000 0.989 42 S CA 0.555 58.605 58.200 -0.250 0.000 0.951 42 S CB 0.097 63.298 63.200 0.002 0.000 0.759 42 S HN 0.438 nan 8.310 nan 0.000 0.523 43 D N 0.900 121.177 120.400 -0.204 0.000 2.317 43 D HA 0.127 4.766 4.640 -0.001 0.000 0.211 43 D C 1.752 177.946 176.300 -0.177 0.000 0.966 43 D CA 0.367 54.275 54.000 -0.153 0.000 0.876 43 D CB 0.197 40.923 40.800 -0.124 0.000 0.927 43 D HN 0.379 nan 8.370 nan 0.000 0.519 44 V N -0.556 119.200 119.914 -0.264 0.000 2.581 44 V HA 0.204 4.323 4.120 -0.001 0.000 0.240 44 V C 1.859 177.790 176.094 -0.272 0.000 1.054 44 V CA 1.201 63.352 62.300 -0.249 0.000 1.076 44 V CB -0.002 31.654 31.823 -0.279 0.000 0.748 44 V HN 0.315 nan 8.190 nan 0.000 0.474 45 G N 0.269 108.794 108.800 -0.459 0.000 2.175 45 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.244 45 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.244 45 G C -0.015 174.735 174.900 -0.249 0.000 0.982 45 G CA 0.327 45.234 45.100 -0.322 0.000 0.641 45 G HN 0.528 nan 8.290 nan 0.000 0.527 46 E N -1.350 118.603 120.200 -0.412 0.000 2.433 46 E HA 0.588 4.938 4.350 -0.001 0.000 0.278 46 E C -0.896 175.583 176.600 -0.202 0.000 0.976 46 E CA -1.126 55.216 56.400 -0.097 0.000 0.793 46 E CB 1.195 30.923 29.700 0.047 0.000 1.311 46 E HN 0.025 nan 8.360 nan 0.000 0.460 47 F N 1.058 121.135 119.950 0.212 0.000 2.410 47 F HA 0.352 4.878 4.527 -0.001 0.000 0.334 47 F C 0.750 176.587 175.800 0.063 0.000 1.134 47 F CA -0.051 58.081 58.000 0.219 0.000 1.227 47 F CB 0.588 39.786 39.000 0.331 0.000 1.194 47 F HN -0.040 nan 8.300 nan 0.000 0.571 48 R N 1.321 121.941 120.500 0.199 0.000 2.533 48 R HA 0.512 4.851 4.340 -0.001 0.000 0.288 48 R C -0.956 175.382 176.300 0.062 0.000 1.039 48 R CA -1.152 54.998 56.100 0.083 0.000 0.909 48 R CB 1.668 31.976 30.300 0.012 0.000 1.195 48 R HN 0.721 nan 8.270 nan 0.000 0.438 49 A N 2.082 124.916 122.820 0.024 0.000 2.498 49 A HA 0.243 4.563 4.320 -0.001 0.000 0.239 49 A C 0.963 178.545 177.584 -0.003 0.000 1.068 49 A CA -0.147 51.885 52.037 -0.007 0.000 0.766 49 A CB 0.482 19.465 19.000 -0.029 0.000 1.003 49 A HN 0.488 nan 8.150 nan 0.000 0.497 50 V N 1.690 121.599 119.914 -0.007 0.000 2.922 50 V HA 0.085 4.205 4.120 -0.001 0.000 0.242 50 V C 1.322 177.414 176.094 -0.003 0.000 1.094 50 V CA 1.983 64.279 62.300 -0.006 0.000 1.106 50 V CB -0.035 31.779 31.823 -0.015 0.000 0.799 50 V HN 1.112 nan 8.190 nan 0.000 0.474 51 T N -4.294 110.257 114.554 -0.005 0.000 2.864 51 T HA 0.378 4.727 4.350 -0.001 0.000 0.289 51 T C 0.536 175.226 174.700 -0.016 0.000 1.082 51 T CA -0.535 61.565 62.100 0.001 0.000 1.009 51 T CB 1.964 70.845 68.868 0.022 0.000 1.234 51 T HN -0.075 nan 8.240 nan 0.000 0.526 52 E N -0.163 120.028 120.200 -0.015 0.000 2.204 52 E HA -0.031 4.319 4.350 -0.001 0.000 0.194 52 E C 1.821 178.390 176.600 -0.052 0.000 0.989 52 E CA 0.510 56.890 56.400 -0.032 0.000 0.824 52 E CB -0.401 29.285 29.700 -0.024 0.000 0.756 52 E HN 0.513 nan 8.360 nan 0.000 0.477 53 L N 0.236 121.434 121.223 -0.041 0.000 2.191 53 L HA -0.046 4.294 4.340 -0.001 0.000 0.212 53 L C 1.819 178.619 176.870 -0.117 0.000 1.103 53 L CA 1.803 56.602 54.840 -0.068 0.000 0.769 53 L CB -0.444 41.605 42.059 -0.017 0.000 0.908 53 L HN 0.120 nan 8.230 nan 0.000 0.438 54 G N -2.203 106.532 108.800 -0.109 0.000 3.233 54 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.234 54 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.234 54 G C 1.577 176.359 174.900 -0.196 0.000 1.137 54 G CA -0.052 44.943 45.100 -0.176 0.000 0.763 54 G HN 0.243 nan 8.290 nan 0.000 0.549 55 R N 0.718 121.131 120.500 -0.145 0.000 2.081 55 R HA -0.036 4.304 4.340 -0.001 0.000 0.235 55 R C -0.408 175.784 176.300 -0.179 0.000 1.131 55 R CA 1.199 57.221 56.100 -0.130 0.000 0.960 55 R CB -0.482 29.766 30.300 -0.086 0.000 0.856 55 R HN 0.226 nan 8.270 nan 0.000 0.436 56 P HA -0.134 nan 4.420 nan 0.000 0.216 56 P C 0.185 177.265 177.300 -0.366 0.000 1.150 56 P CA 1.376 64.333 63.100 -0.239 0.000 0.837 56 P CB -0.020 31.544 31.700 -0.227 0.000 0.786 57 D N -0.773 119.310 120.400 -0.528 0.000 2.149 57 D HA -0.064 4.575 4.640 -0.001 0.000 0.201 57 D C 1.959 177.762 176.300 -0.829 0.000 0.972 57 D CA 1.226 54.641 54.000 -0.975 0.000 0.835 57 D CB -0.676 39.335 40.800 -1.316 0.000 0.966 57 D HN 0.086 nan 8.370 nan 0.000 0.476 58 A N 1.646 124.212 122.820 -0.423 0.000 1.877 58 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 58 A C 2.105 179.648 177.584 -0.069 0.000 1.186 58 A CA 1.383 53.341 52.037 -0.131 0.000 0.620 58 A CB -0.540 18.447 19.000 -0.023 0.000 0.822 58 A HN 0.176 nan 8.150 nan 0.000 0.443 59 E N -0.372 119.761 120.200 -0.112 0.000 2.058 59 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 59 E C 2.041 178.609 176.600 -0.053 0.000 0.997 59 E CA 1.274 57.638 56.400 -0.061 0.000 0.801 59 E CB -0.293 29.360 29.700 -0.077 0.000 0.746 59 E HN 0.652 nan 8.360 nan 0.000 0.450 60 N N 0.572 119.179 118.700 -0.155 0.000 2.039 60 N HA -0.175 4.565 4.740 -0.001 0.000 0.193 60 N C 1.467 177.016 175.510 0.065 0.000 1.044 60 N CA 1.414 54.396 53.050 -0.115 0.000 0.847 60 N CB -0.236 38.094 38.487 -0.261 0.000 1.030 60 N HN 0.193 nan 8.380 nan 0.000 0.422 61 W N 1.050 122.284 121.300 -0.110 0.000 2.388 61 W HA 0.114 4.773 4.660 -0.001 0.000 0.294 61 W C 1.753 178.382 176.519 0.184 0.000 1.212 61 W CA 0.338 57.676 57.345 -0.012 0.000 1.271 61 W CB -1.389 27.881 29.460 -0.316 0.000 1.126 61 W HN 0.173 nan 8.180 nan 0.000 0.535 62 N N 0.136 119.058 118.700 0.370 0.000 2.443 62 N HA -0.123 4.617 4.740 -0.001 0.000 0.184 62 N C 1.564 177.209 175.510 0.225 0.000 1.037 62 N CA 1.569 54.821 53.050 0.336 0.000 0.896 62 N CB -0.536 38.106 38.487 0.258 0.000 0.959 62 N HN 0.116 nan 8.380 nan 0.000 0.442 63 S N -0.976 114.833 115.700 0.182 0.000 2.577 63 S HA 0.158 4.628 4.470 -0.001 0.000 0.219 63 S C 0.375 175.060 174.600 0.141 0.000 0.962 63 S CA -0.355 57.921 58.200 0.128 0.000 0.921 63 S CB 0.059 63.307 63.200 0.080 0.000 0.789 63 S HN 0.138 nan 8.310 nan 0.000 0.497 64 Q N 2.262 122.188 119.800 0.209 0.000 2.626 64 Q HA 0.282 4.621 4.340 -0.001 0.000 0.239 64 Q C -1.880 174.253 176.000 0.222 0.000 1.101 64 Q CA -2.452 53.476 55.803 0.208 0.000 0.918 64 Q CB 1.345 30.232 28.738 0.248 0.000 1.151 64 Q HN 0.280 nan 8.270 nan 0.000 0.531 65 P HA -0.276 nan 4.420 nan 0.000 0.215 65 P C 0.666 178.040 177.300 0.123 0.000 1.163 65 P CA 1.581 64.755 63.100 0.124 0.000 0.894 65 P CB 0.375 32.127 31.700 0.086 0.000 0.791 66 E N -0.600 119.672 120.200 0.120 0.000 2.058 66 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 66 E C 2.103 178.794 176.600 0.153 0.000 0.997 66 E CA 0.928 57.394 56.400 0.110 0.000 0.801 66 E CB -1.388 28.367 29.700 0.093 0.000 0.746 66 E HN 0.262 nan 8.360 nan 0.000 0.450 67 F N 1.801 121.760 119.950 0.015 0.000 2.134 67 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 67 F C 2.220 178.036 175.800 0.026 0.000 1.097 67 F CA 0.986 58.980 58.000 -0.011 0.000 1.264 67 F CB -0.479 38.500 39.000 -0.036 0.000 1.001 67 F HN -0.097 nan 8.300 nan 0.000 0.479 68 L N -0.055 121.190 121.223 0.037 0.000 1.989 68 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 68 L C 2.542 179.369 176.870 -0.071 0.000 1.071 68 L CA 1.571 56.393 54.840 -0.030 0.000 0.749 68 L CB -0.870 41.272 42.059 0.138 0.000 0.890 68 L HN 0.067 nan 8.230 nan 0.000 0.431 69 E N -0.046 120.152 120.200 -0.004 0.000 2.130 69 E HA -0.316 4.034 4.350 -0.001 0.000 0.196 69 E C 1.927 178.497 176.600 -0.050 0.000 0.998 69 E CA 1.330 57.726 56.400 -0.006 0.000 0.806 69 E CB -0.437 29.274 29.700 0.018 0.000 0.738 69 E HN 0.580 nan 8.360 nan 0.000 0.459 70 Q N 0.624 120.376 119.800 -0.081 0.000 2.016 70 Q HA -0.150 4.189 4.340 -0.001 0.000 0.200 70 Q C 1.899 177.773 176.000 -0.210 0.000 0.978 70 Q CA 1.112 56.852 55.803 -0.103 0.000 0.833 70 Q CB 0.166 28.878 28.738 -0.043 0.000 0.895 70 Q HN -0.020 nan 8.270 nan 0.000 0.427 71 K N 0.769 120.913 120.400 -0.426 0.000 2.032 71 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 71 K C 2.126 178.519 176.600 -0.344 0.000 1.048 71 K CA 1.509 57.428 56.287 -0.613 0.000 0.927 71 K CB -0.435 31.282 32.500 -1.305 0.000 0.712 71 K HN 0.294 nan 8.250 nan 0.000 0.441 72 R N 0.514 120.925 120.500 -0.148 0.000 2.103 72 R HA -0.112 4.228 4.340 -0.001 0.000 0.242 72 R C 2.339 178.636 176.300 -0.006 0.000 1.142 72 R CA 1.446 57.570 56.100 0.039 0.000 0.960 72 R CB -0.554 29.784 30.300 0.063 0.000 0.858 72 R HN 0.223 nan 8.270 nan 0.000 0.439 73 A N 1.337 124.133 122.820 -0.041 0.000 2.019 73 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 73 A C 1.773 179.342 177.584 -0.024 0.000 1.164 73 A CA 1.261 53.283 52.037 -0.026 0.000 0.644 73 A CB -0.318 18.662 19.000 -0.033 0.000 0.805 73 A HN 0.351 nan 8.150 nan 0.000 0.449 74 E N -0.224 119.945 120.200 -0.052 0.000 2.333 74 E HA -0.112 4.238 4.350 -0.001 0.000 0.198 74 E C 1.697 178.304 176.600 0.012 0.000 1.007 74 E CA 0.968 57.349 56.400 -0.032 0.000 0.845 74 E CB -0.243 29.412 29.700 -0.075 0.000 0.766 74 E HN 0.485 nan 8.360 nan 0.000 0.507 75 V N 1.621 121.545 119.914 0.018 0.000 2.594 75 V HA -0.235 3.885 4.120 -0.001 0.000 0.253 75 V C 1.538 177.665 176.094 0.055 0.000 1.069 75 V CA 1.754 64.073 62.300 0.031 0.000 1.082 75 V CB -0.279 31.560 31.823 0.027 0.000 0.680 75 V HN 0.242 nan 8.190 nan 0.000 0.469 76 D N -0.240 120.191 120.400 0.051 0.000 2.490 76 D HA -0.044 4.596 4.640 -0.001 0.000 0.244 76 D C 2.377 178.726 176.300 0.083 0.000 0.979 76 D CA 1.648 55.689 54.000 0.069 0.000 0.924 76 D CB -0.175 40.653 40.800 0.046 0.000 1.075 76 D HN 0.590 nan 8.370 nan 0.000 0.488 77 T N -0.856 113.722 114.554 0.040 0.000 2.951 77 T HA -0.014 4.335 4.350 -0.001 0.000 0.268 77 T C 2.042 176.771 174.700 0.048 0.000 1.073 77 T CA 0.839 62.939 62.100 0.001 0.000 1.134 77 T CB -0.191 68.649 68.868 -0.047 0.000 0.884 77 T HN -0.067 nan 8.240 nan 0.000 0.479 78 V N -0.159 119.810 119.914 0.092 0.000 2.840 78 V HA 0.084 4.204 4.120 -0.001 0.000 0.234 78 V C 2.978 179.187 176.094 0.190 0.000 1.159 78 V CA 0.354 62.739 62.300 0.142 0.000 1.194 78 V CB -0.613 31.265 31.823 0.092 0.000 0.971 78 V HN 0.516 nan 8.190 nan 0.000 0.494 79 c N 0.775 119.475 118.600 0.167 0.000 2.440 79 c HA -0.154 4.416 4.570 -0.001 0.000 0.282 79 c C 2.942 177.258 174.090 0.377 0.000 1.223 79 c CA 1.339 57.815 56.329 0.245 0.000 1.744 79 c CB -1.105 41.450 42.510 0.074 0.000 2.061 79 c HN 0.481 nan 8.230 nan 0.000 0.456 80 R N -0.417 120.255 120.500 0.285 0.000 2.092 80 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 80 R C 2.109 178.535 176.300 0.210 0.000 1.119 80 R CA 1.747 58.014 56.100 0.278 0.000 0.970 80 R CB -0.667 29.745 30.300 0.187 0.000 0.864 80 R HN 0.745 nan 8.270 nan 0.000 0.440 81 H N 1.387 120.507 119.070 0.084 0.000 2.319 81 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 81 H C 1.688 176.983 175.328 -0.055 0.000 1.092 81 H CA 2.021 58.081 56.048 0.019 0.000 1.302 81 H CB -0.059 29.707 29.762 0.007 0.000 1.373 81 H HN 0.086 nan 8.280 nan 0.000 0.497 82 N N -0.393 118.179 118.700 -0.214 0.000 2.106 82 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 82 N C 1.805 176.948 175.510 -0.613 0.000 1.029 82 N CA 1.311 54.028 53.050 -0.555 0.000 0.848 82 N CB -0.972 37.311 38.487 -0.340 0.000 1.007 82 N HN 0.429 nan 8.380 nan 0.000 0.423 83 Y N 2.194 122.314 120.300 -0.300 0.000 2.139 83 Y HA -0.257 4.293 4.550 -0.001 0.000 0.282 83 Y C 2.061 177.799 175.900 -0.270 0.000 1.179 83 Y CA 1.872 59.772 58.100 -0.333 0.000 1.161 83 Y CB -0.192 37.984 38.460 -0.472 0.000 0.970 83 Y HN 0.183 nan 8.280 nan 0.000 0.511 84 E N -0.185 119.951 120.200 -0.106 0.000 2.160 84 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 84 E C 2.156 178.641 176.600 -0.191 0.000 0.991 84 E CA 1.504 57.840 56.400 -0.107 0.000 0.810 84 E CB -0.203 29.477 29.700 -0.033 0.000 0.742 84 E HN 0.576 nan 8.360 nan 0.000 0.466 85 I N 0.122 120.500 120.570 -0.319 0.000 2.162 85 I HA -0.208 3.961 4.170 -0.001 0.000 0.238 85 I C 1.769 177.908 176.117 0.037 0.000 1.076 85 I CA 0.765 61.944 61.300 -0.201 0.000 1.353 85 I CB -0.250 37.515 38.000 -0.392 0.000 1.063 85 I HN 0.050 nan 8.210 nan 0.000 0.408 86 F N 1.039 120.879 119.950 -0.184 0.000 2.373 86 F HA -0.207 4.320 4.527 -0.001 0.000 0.300 86 F C 2.099 177.570 175.800 -0.547 0.000 1.080 86 F CA 0.917 58.606 58.000 -0.518 0.000 1.417 86 F CB -1.254 37.437 39.000 -0.516 0.000 1.070 86 F HN 0.178 nan 8.300 nan 0.000 0.546 87 D N -0.082 120.128 120.400 -0.316 0.000 2.269 87 D HA -0.117 4.523 4.640 -0.001 0.000 0.208 87 D C 1.722 177.960 176.300 -0.103 0.000 0.963 87 D CA 0.724 54.524 54.000 -0.334 0.000 0.864 87 D CB -0.189 40.403 40.800 -0.347 0.000 0.936 87 D HN 0.090 nan 8.370 nan 0.000 0.505 88 N N -0.611 118.113 118.700 0.040 0.000 2.354 88 N HA -0.056 4.683 4.740 -0.001 0.000 0.179 88 N C 1.191 176.847 175.510 0.243 0.000 1.021 88 N CA 0.858 53.995 53.050 0.146 0.000 0.887 88 N CB 0.040 38.632 38.487 0.174 0.000 0.974 88 N HN 0.436 nan 8.380 nan 0.000 0.437 89 F N -2.106 117.804 119.950 -0.068 0.000 2.671 89 F HA 0.408 4.934 4.527 -0.001 0.000 0.303 89 F C 1.631 177.357 175.800 -0.123 0.000 0.935 89 F CA -0.369 57.573 58.000 -0.097 0.000 1.136 89 F CB -0.383 38.544 39.000 -0.122 0.000 0.929 89 F HN -0.239 nan 8.300 nan 0.000 0.659 90 L N 0.595 121.383 121.223 -0.725 0.000 2.068 90 L HA -0.002 4.337 4.340 -0.001 0.000 0.204 90 L C 2.464 179.240 176.870 -0.156 0.000 1.076 90 L CA 0.970 55.496 54.840 -0.523 0.000 0.753 90 L CB -0.684 40.962 42.059 -0.689 0.000 0.910 90 L HN 0.059 nan 8.230 nan 0.000 0.439 91 V N 0.844 120.649 119.914 -0.181 0.000 2.255 91 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 91 V C -0.250 175.858 176.094 0.024 0.000 1.051 91 V CA 2.148 64.404 62.300 -0.073 0.000 1.018 91 V CB -1.682 30.039 31.823 -0.171 0.000 0.641 91 V HN 0.420 nan 8.190 nan 0.000 0.445 92 P HA -0.054 nan 4.420 nan 0.000 0.249 92 P C 0.534 177.887 177.300 0.088 0.000 1.241 92 P CA 0.142 63.272 63.100 0.050 0.000 0.781 92 P CB -0.238 31.481 31.700 0.032 0.000 1.088 93 R N 1.711 122.275 120.500 0.107 0.000 2.538 93 R HA 0.084 4.423 4.340 -0.001 0.000 0.282 93 R C -0.234 176.238 176.300 0.287 0.000 1.009 93 R CA 0.274 56.448 56.100 0.123 0.000 1.063 93 R CB 0.244 30.526 30.300 -0.031 0.000 0.945 93 R HN -0.069 nan 8.270 nan 0.000 0.414 94 R N 3.568 124.205 120.500 0.229 0.000 2.604 94 R HA 0.421 4.760 4.340 -0.001 0.000 0.281 94 R C -1.593 174.868 176.300 0.267 0.000 1.020 94 R CA -0.904 55.375 56.100 0.299 0.000 0.899 94 R CB 2.296 32.722 30.300 0.209 0.000 1.205 94 R HN 0.383 nan 8.270 nan 0.000 0.450 95 V N 2.482 122.610 119.914 0.356 0.000 2.524 95 V HA 0.238 4.358 4.120 -0.001 0.000 0.297 95 V C -0.021 176.224 176.094 0.251 0.000 1.035 95 V CA -0.915 61.541 62.300 0.259 0.000 0.867 95 V CB 2.168 34.142 31.823 0.251 0.000 1.004 95 V HN 0.616 nan 8.190 nan 0.000 0.426 96 E N 6.715 127.011 120.200 0.161 0.000 2.384 96 E HA 0.178 4.528 4.350 -0.001 0.000 0.266 96 E C -2.233 174.396 176.600 0.048 0.000 1.012 96 E CA -1.235 55.217 56.400 0.086 0.000 0.901 96 E CB 0.879 30.620 29.700 0.069 0.000 0.967 96 E HN 0.444 nan 8.360 nan 0.000 0.435 97 P HA 0.047 nan 4.420 nan 0.000 0.274 97 P C -0.688 176.597 177.300 -0.025 0.000 1.246 97 P CA -0.392 62.677 63.100 -0.051 0.000 0.795 97 P CB 0.810 32.265 31.700 -0.408 0.000 1.006 98 T N 0.907 115.473 114.554 0.020 0.000 2.788 98 T HA 0.326 4.675 4.350 -0.001 0.000 0.296 98 T C -0.030 174.670 174.700 0.001 0.000 1.009 98 T CA -0.374 61.737 62.100 0.019 0.000 0.949 98 T CB 0.440 69.339 68.868 0.052 0.000 0.946 98 T HN 0.070 nan 8.240 nan 0.000 0.453 99 V N 3.934 123.833 119.914 -0.025 0.000 2.567 99 V HA 0.667 4.787 4.120 -0.001 0.000 0.289 99 V C 0.358 176.457 176.094 0.008 0.000 1.049 99 V CA -0.456 61.819 62.300 -0.042 0.000 0.969 99 V CB 1.630 33.401 31.823 -0.088 0.000 0.995 99 V HN 0.941 nan 8.190 nan 0.000 0.471 100 T N 3.326 117.895 114.554 0.024 0.000 3.172 100 T HA 0.497 4.846 4.350 -0.001 0.000 0.320 100 T C -0.675 174.077 174.700 0.086 0.000 1.085 100 T CA -0.336 61.826 62.100 0.104 0.000 1.052 100 T CB 1.744 70.719 68.868 0.178 0.000 1.107 100 T HN 0.352 nan 8.240 nan 0.000 0.458 101 V N 3.914 123.894 119.914 0.111 0.000 2.975 101 V HA 0.915 5.035 4.120 -0.001 0.000 0.318 101 V C -1.168 174.996 176.094 0.117 0.000 1.077 101 V CA -0.749 61.558 62.300 0.010 0.000 1.000 101 V CB 1.468 33.337 31.823 0.076 0.000 1.066 101 V HN 0.993 nan 8.190 nan 0.000 0.452 102 Y N 1.365 121.581 120.300 -0.140 0.000 2.469 102 Y HA 0.531 5.080 4.550 -0.001 0.000 0.335 102 Y C -3.362 172.372 175.900 -0.276 0.000 1.313 102 Y CA -2.013 56.001 58.100 -0.144 0.000 1.324 102 Y CB 0.588 39.048 38.460 0.000 0.000 1.321 102 Y HN 0.466 nan 8.280 nan 0.000 0.477 103 P HA 0.431 nan 4.420 nan 0.000 0.276 103 P C -0.722 176.593 177.300 0.025 0.000 1.252 103 P CA -0.018 62.954 63.100 -0.213 0.000 0.802 103 P CB 1.970 33.619 31.700 -0.084 0.000 1.035 104 T N -3.600 110.931 114.554 -0.039 0.000 2.906 104 T HA 0.758 5.108 4.350 -0.001 0.000 0.295 104 T C -0.249 174.452 174.700 0.002 0.000 1.075 104 T CA -0.347 61.770 62.100 0.028 0.000 1.005 104 T CB 1.161 70.044 68.868 0.025 0.000 1.136 104 T HN 0.749 nan 8.240 nan 0.000 0.498 105 K N -1.784 118.628 120.400 0.020 0.000 8.581 105 K HA 0.408 4.728 4.320 -0.001 0.000 0.689 105 K C -0.169 176.444 176.600 0.022 0.000 2.515 105 K CA 0.155 56.450 56.287 0.012 0.000 1.898 105 K CB -2.413 30.084 32.500 -0.006 0.000 2.265 105 K HN 2.261 nan 8.250 nan 0.000 0.359 106 T N 1.357 115.922 114.554 0.019 0.000 2.729 106 T HA 0.860 5.209 4.350 -0.001 0.000 0.296 106 T C 1.209 175.922 174.700 0.021 0.000 0.928 106 T CA 1.991 64.105 62.100 0.022 0.000 1.045 106 T CB -0.309 68.570 68.868 0.017 0.000 0.902 106 T HN 2.622 nan 8.240 nan 0.000 0.500 107 Q N 0.106 119.923 119.800 0.029 0.000 1.221 107 Q HA 0.153 4.492 4.340 -0.001 0.000 0.317 107 Q C -1.174 174.842 176.000 0.026 0.000 0.997 107 Q CA 1.326 57.146 55.803 0.028 0.000 0.719 107 Q CB -2.666 26.084 28.738 0.021 0.000 4.255 107 Q HN 2.052 nan 8.270 nan 0.000 0.500 108 P HA 0.960 nan 4.420 nan 0.000 0.280 108 P C 1.000 178.305 177.300 0.008 0.000 1.244 108 P CA 1.859 64.969 63.100 0.016 0.000 0.784 108 P CB 0.398 32.107 31.700 0.015 0.000 0.913 109 L N 0.321 121.545 121.223 0.002 0.000 2.591 109 L HA 0.508 4.848 4.340 -0.001 0.000 0.228 109 L C 1.946 178.813 176.870 -0.006 0.000 1.133 109 L CA 2.269 57.105 54.840 -0.006 0.000 0.880 109 L CB -1.795 40.253 42.059 -0.018 0.000 1.033 109 L HN 1.073 nan 8.230 nan 0.000 0.450 110 E N -2.702 117.497 120.200 -0.001 0.000 3.547 110 E HA -0.192 4.158 4.350 -0.001 0.000 0.300 110 E C 0.885 177.483 176.600 -0.004 0.000 0.857 110 E CA 2.239 58.638 56.400 -0.001 0.000 1.039 110 E CB -2.686 27.013 29.700 -0.001 0.000 1.524 110 E HN 2.818 nan 8.360 nan 0.000 0.457 111 H N -5.205 113.861 119.070 -0.008 0.000 3.001 111 H HA 0.879 5.434 4.556 -0.001 0.000 0.266 111 H C 0.381 175.698 175.328 -0.020 0.000 1.532 111 H CA 1.113 57.153 56.048 -0.013 0.000 1.187 111 H CB -0.377 29.375 29.762 -0.017 0.000 1.881 111 H HN 1.789 nan 8.280 nan 0.000 0.643 112 H N -1.079 117.973 119.070 -0.030 0.000 2.803 112 H HA 0.614 5.170 4.556 -0.001 0.000 0.330 112 H C 0.610 175.899 175.328 -0.065 0.000 1.057 112 H CA 0.995 57.016 56.048 -0.046 0.000 1.458 112 H CB -0.841 28.889 29.762 -0.054 0.000 1.470 112 H HN 1.396 nan 8.280 nan 0.000 0.560 113 N N 1.285 119.935 118.700 -0.083 0.000 2.476 113 N HA 0.648 5.388 4.740 -0.001 0.000 0.287 113 N C -0.040 175.366 175.510 -0.174 0.000 1.262 113 N CA -0.187 52.801 53.050 -0.103 0.000 0.980 113 N CB 0.862 39.299 38.487 -0.083 0.000 1.163 113 N HN 0.771 nan 8.380 nan 0.000 0.592 114 L N 0.698 121.808 121.223 -0.190 0.000 2.319 114 L HA 0.457 4.796 4.340 -0.001 0.000 0.281 114 L C -1.024 175.622 176.870 -0.373 0.000 1.005 114 L CA -0.706 53.981 54.840 -0.255 0.000 0.828 114 L CB 1.647 43.604 42.059 -0.170 0.000 1.227 114 L HN 0.537 nan 8.230 nan 0.000 0.415 115 L N 5.372 126.271 121.223 -0.540 0.000 2.264 115 L HA 0.388 4.728 4.340 -0.001 0.000 0.287 115 L C -0.285 176.349 176.870 -0.395 0.000 1.039 115 L CA -0.198 54.225 54.840 -0.695 0.000 0.829 115 L CB 1.422 42.800 42.059 -1.136 0.000 1.211 115 L HN 0.215 nan 8.230 nan 0.000 0.427 116 V N 4.325 123.986 119.914 -0.422 0.000 2.461 116 V HA 0.188 4.308 4.120 -0.001 0.000 0.275 116 V C 0.203 176.131 176.094 -0.277 0.000 1.047 116 V CA -0.531 61.540 62.300 -0.382 0.000 0.955 116 V CB 1.110 32.448 31.823 -0.809 0.000 0.988 116 V HN 0.885 nan 8.190 nan 0.000 0.471 117 c N 5.630 124.205 118.600 -0.041 0.000 2.225 117 c HA 0.564 5.134 4.570 -0.001 0.000 0.323 117 c C 0.758 174.765 174.090 -0.138 0.000 1.164 117 c CA -0.442 55.784 56.329 -0.173 0.000 1.565 117 c CB -0.222 42.016 42.510 -0.452 0.000 2.124 117 c HN 0.953 nan 8.230 nan 0.000 0.461 118 S N 5.476 121.118 115.700 -0.096 0.000 2.404 118 S HA 0.598 5.067 4.470 -0.001 0.000 0.309 118 S C -0.582 174.025 174.600 0.011 0.000 1.076 118 S CA -0.395 57.811 58.200 0.010 0.000 1.095 118 S CB 0.337 63.626 63.200 0.148 0.000 0.972 118 S HN 0.685 nan 8.310 nan 0.000 0.484 119 V N 5.836 125.751 119.914 0.002 0.000 2.334 119 V HA 0.620 4.740 4.120 -0.001 0.000 0.281 119 V C 0.332 176.520 176.094 0.156 0.000 1.016 119 V CA -0.518 61.764 62.300 -0.030 0.000 0.832 119 V CB 0.733 32.430 31.823 -0.210 0.000 0.999 119 V HN 0.985 nan 8.190 nan 0.000 0.439 120 S N 1.923 117.739 115.700 0.194 0.000 2.745 120 S HA 0.673 5.142 4.470 -0.001 0.000 0.306 120 S C -0.293 174.516 174.600 0.348 0.000 1.137 120 S CA -0.534 57.844 58.200 0.297 0.000 0.900 120 S CB 1.527 64.826 63.200 0.165 0.000 1.176 120 S HN 0.804 nan 8.310 nan 0.000 0.520 121 D N -0.055 120.487 120.400 0.238 0.000 2.904 121 D HA -0.144 4.496 4.640 -0.001 0.000 0.231 121 D C -0.570 175.894 176.300 0.273 0.000 1.185 121 D CA 1.400 55.503 54.000 0.173 0.000 0.783 121 D CB -1.711 39.161 40.800 0.119 0.000 0.961 121 D HN 0.694 nan 8.370 nan 0.000 0.409 122 F N -0.443 119.567 119.950 0.101 0.000 2.643 122 F HA 0.795 5.321 4.527 -0.001 0.000 0.314 122 F C -1.455 174.555 175.800 0.350 0.000 1.096 122 F CA -1.433 56.622 58.000 0.092 0.000 0.953 122 F CB 1.280 40.159 39.000 -0.201 0.000 1.345 122 F HN -0.056 nan 8.300 nan 0.000 0.468 123 Y N 1.860 122.402 120.300 0.404 0.000 2.465 123 Y HA 0.519 5.069 4.550 -0.001 0.000 0.323 123 Y C -2.983 173.246 175.900 0.548 0.000 1.191 123 Y CA -1.909 56.456 58.100 0.442 0.000 1.082 123 Y CB 2.373 40.996 38.460 0.271 0.000 1.334 123 Y HN 0.546 nan 8.280 nan 0.000 0.449 124 P HA 0.192 nan 4.420 nan 0.000 0.293 124 P C 0.336 177.589 177.300 -0.079 0.000 1.298 124 P CA 0.482 63.302 63.100 -0.466 0.000 0.757 124 P CB 0.864 32.361 31.700 -0.338 0.000 1.262 125 G N -1.055 107.470 108.800 -0.457 0.000 2.813 125 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.209 125 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.209 125 G C 0.582 175.320 174.900 -0.271 0.000 1.150 125 G CA -0.084 44.491 45.100 -0.875 0.000 0.785 125 G HN 0.447 nan 8.290 nan 0.000 0.535 126 N N 0.673 119.285 118.700 -0.148 0.000 2.452 126 N HA 0.365 5.104 4.740 -0.001 0.000 0.266 126 N C -1.024 174.500 175.510 0.024 0.000 1.175 126 N CA 0.422 53.417 53.050 -0.091 0.000 0.945 126 N CB 1.895 40.306 38.487 -0.128 0.000 1.063 126 N HN 0.189 nan 8.380 nan 0.000 0.472 127 I N 0.777 121.362 120.570 0.026 0.000 2.828 127 I HA 0.133 4.303 4.170 -0.001 0.000 0.295 127 I C -1.442 174.656 176.117 -0.033 0.000 1.459 127 I CA -0.584 60.734 61.300 0.030 0.000 1.015 127 I CB 2.277 40.274 38.000 -0.005 0.000 1.345 127 I HN 0.373 nan 8.210 nan 0.000 0.449 128 E N 5.634 125.805 120.200 -0.048 0.000 2.191 128 E HA 0.531 4.881 4.350 -0.001 0.000 0.263 128 E C -1.485 175.071 176.600 -0.074 0.000 0.881 128 E CA -0.725 55.648 56.400 -0.045 0.000 0.757 128 E CB 2.803 32.491 29.700 -0.020 0.000 1.147 128 E HN 0.217 nan 8.360 nan 0.000 0.414 129 V N 4.094 123.958 119.914 -0.084 0.000 2.376 129 V HA 0.393 4.513 4.120 -0.001 0.000 0.287 129 V C -0.252 175.775 176.094 -0.110 0.000 1.015 129 V CA -0.672 61.550 62.300 -0.130 0.000 0.834 129 V CB 1.103 32.827 31.823 -0.165 0.000 1.001 129 V HN 0.580 nan 8.190 nan 0.000 0.428 130 R N 3.032 123.478 120.500 -0.090 0.000 2.637 130 R HA 0.491 4.831 4.340 -0.001 0.000 0.291 130 R C -1.469 174.772 176.300 -0.098 0.000 0.963 130 R CA -0.534 55.520 56.100 -0.077 0.000 0.901 130 R CB 2.401 32.696 30.300 -0.009 0.000 1.160 130 R HN 0.611 nan 8.270 nan 0.000 0.457 131 W N 2.474 123.663 121.300 -0.184 0.000 2.469 131 W HA 0.404 5.063 4.660 -0.001 0.000 0.320 131 W C -0.699 175.629 176.519 -0.319 0.000 1.086 131 W CA -0.340 56.945 57.345 -0.101 0.000 1.211 131 W CB 1.020 30.438 29.460 -0.071 0.000 1.298 131 W HN 0.368 nan 8.180 nan 0.000 0.525 132 F N 2.652 122.881 119.950 0.465 0.000 2.551 132 F HA 0.522 5.049 4.527 -0.001 0.000 0.316 132 F C -0.006 175.948 175.800 0.258 0.000 1.089 132 F CA -1.264 56.893 58.000 0.262 0.000 0.915 132 F CB 2.055 41.149 39.000 0.157 0.000 1.186 132 F HN 0.107 nan 8.300 nan 0.000 0.456 133 R N 2.639 123.285 120.500 0.242 0.000 2.483 133 R HA 0.340 4.680 4.340 -0.001 0.000 0.303 133 R C -0.749 175.549 176.300 -0.003 0.000 0.987 133 R CA -0.473 55.626 56.100 -0.003 0.000 0.881 133 R CB 0.575 30.805 30.300 -0.117 0.000 1.177 133 R HN 0.797 nan 8.270 nan 0.000 0.451 134 N N 3.152 121.827 118.700 -0.041 0.000 2.714 134 N HA -0.208 4.532 4.740 -0.001 0.000 0.253 134 N C 0.557 176.096 175.510 0.048 0.000 1.024 134 N CA 1.591 54.632 53.050 -0.015 0.000 0.726 134 N CB -1.015 37.442 38.487 -0.049 0.000 0.908 134 N HN 1.119 nan 8.380 nan 0.000 0.542 135 G N -1.311 107.551 108.800 0.102 0.000 2.189 135 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.267 135 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.267 135 G C -0.043 174.997 174.900 0.234 0.000 0.975 135 G CA 1.130 46.303 45.100 0.120 0.000 0.644 135 G HN 0.590 nan 8.290 nan 0.000 0.537 136 K N 0.592 121.140 120.400 0.247 0.000 2.244 136 K HA 0.517 4.837 4.320 -0.001 0.000 0.260 136 K C -0.139 176.562 176.600 0.168 0.000 0.951 136 K CA -0.735 55.680 56.287 0.214 0.000 0.826 136 K CB 2.220 34.773 32.500 0.088 0.000 1.108 136 K HN 0.255 nan 8.250 nan 0.000 0.433 137 E N 3.221 123.423 120.200 0.004 0.000 2.324 137 E HA -0.037 4.312 4.350 -0.001 0.000 0.271 137 E C -0.612 175.845 176.600 -0.239 0.000 1.028 137 E CA -0.149 55.936 56.400 -0.525 0.000 0.890 137 E CB 0.627 29.940 29.700 -0.645 0.000 1.004 137 E HN 0.341 nan 8.360 nan 0.000 0.431 138 E N 4.559 124.639 120.200 -0.200 0.000 2.152 138 E HA 0.082 4.432 4.350 -0.001 0.000 0.285 138 E C -0.106 176.444 176.600 -0.084 0.000 1.043 138 E CA -0.068 56.281 56.400 -0.085 0.000 0.839 138 E CB 1.291 30.970 29.700 -0.036 0.000 1.069 138 E HN 0.459 nan 8.360 nan 0.000 0.399 139 K N 0.893 121.253 120.400 -0.067 0.000 2.358 139 K HA 0.129 4.449 4.320 -0.001 0.000 0.197 139 K C -0.106 176.474 176.600 -0.034 0.000 1.025 139 K CA 0.346 56.603 56.287 -0.051 0.000 1.104 139 K CB 0.769 33.240 32.500 -0.047 0.000 0.855 139 K HN 0.297 nan 8.250 nan 0.000 0.531 140 T N -0.918 113.615 114.554 -0.036 0.000 2.893 140 T HA 0.438 4.788 4.350 -0.001 0.000 0.293 140 T C 0.444 175.115 174.700 -0.047 0.000 1.027 140 T CA -0.219 61.860 62.100 -0.034 0.000 0.988 140 T CB 1.892 70.742 68.868 -0.029 0.000 1.043 140 T HN 0.236 nan 8.240 nan 0.000 0.461 141 G N 1.757 110.528 108.800 -0.048 0.000 2.159 141 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.227 141 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.227 141 G C -0.033 174.816 174.900 -0.084 0.000 0.986 141 G CA -0.645 44.414 45.100 -0.068 0.000 0.651 141 G HN 0.641 nan 8.290 nan 0.000 0.523 142 I N 1.543 122.082 120.570 -0.052 0.000 2.342 142 I HA 0.448 4.618 4.170 -0.001 0.000 0.291 142 I C 0.503 176.610 176.117 -0.017 0.000 1.010 142 I CA -0.738 60.546 61.300 -0.027 0.000 1.308 142 I CB 1.239 39.255 38.000 0.028 0.000 1.400 142 I HN -0.114 nan 8.210 nan 0.000 0.488 143 V N 5.722 125.624 119.914 -0.020 0.000 2.417 143 V HA 0.481 4.601 4.120 -0.001 0.000 0.291 143 V C 0.159 176.256 176.094 0.006 0.000 1.024 143 V CA -0.337 61.954 62.300 -0.014 0.000 0.861 143 V CB 1.758 33.563 31.823 -0.031 0.000 0.985 143 V HN 0.865 nan 8.190 nan 0.000 0.436 144 S N 2.203 117.909 115.700 0.011 0.000 2.599 144 S HA 0.503 4.972 4.470 -0.001 0.000 0.287 144 S C 0.941 175.551 174.600 0.018 0.000 1.105 144 S CA 0.194 58.406 58.200 0.020 0.000 0.899 144 S CB 2.174 65.388 63.200 0.024 0.000 1.100 144 S HN 0.944 nan 8.310 nan 0.000 0.482 145 T N 0.370 114.940 114.554 0.026 0.000 3.081 145 T HA 0.486 4.835 4.350 -0.001 0.000 0.255 145 T C 1.217 175.935 174.700 0.030 0.000 1.113 145 T CA 0.605 62.722 62.100 0.028 0.000 1.082 145 T CB -0.838 68.053 68.868 0.038 0.000 0.939 145 T HN 1.705 nan 8.240 nan 0.000 0.506 146 G N 1.412 110.229 108.800 0.029 0.000 2.855 146 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.352 146 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.352 146 G C -0.579 174.346 174.900 0.042 0.000 1.415 146 G CA -0.503 44.612 45.100 0.025 0.000 0.871 146 G HN 0.755 nan 8.290 nan 0.000 0.543 147 L N -0.266 120.973 121.223 0.028 0.000 2.513 147 L HA 0.489 4.829 4.340 -0.001 0.000 0.272 147 L C 0.553 177.471 176.870 0.080 0.000 1.187 147 L CA 0.221 55.082 54.840 0.036 0.000 0.895 147 L CB 0.776 42.787 42.059 -0.079 0.000 1.147 147 L HN 0.703 nan 8.230 nan 0.000 0.483 148 V N 6.504 126.499 119.914 0.134 0.000 2.409 148 V HA 0.476 4.596 4.120 -0.001 0.000 0.291 148 V C 0.097 176.302 176.094 0.184 0.000 1.020 148 V CA -0.752 61.622 62.300 0.122 0.000 0.848 148 V CB 1.436 33.309 31.823 0.083 0.000 0.990 148 V HN 0.771 nan 8.190 nan 0.000 0.430 149 R N 3.664 124.241 120.500 0.127 0.000 2.265 149 R HA 0.356 4.696 4.340 -0.001 0.000 0.319 149 R C 0.383 176.593 176.300 -0.151 0.000 1.006 149 R CA -0.501 55.561 56.100 -0.063 0.000 0.880 149 R CB 0.805 31.079 30.300 -0.044 0.000 1.077 149 R HN 0.720 nan 8.270 nan 0.000 0.454 150 N N 2.614 121.168 118.700 -0.244 0.000 2.415 150 N HA 0.032 4.771 4.740 -0.001 0.000 0.176 150 N C 0.925 176.341 175.510 -0.157 0.000 1.042 150 N CA 1.044 54.000 53.050 -0.157 0.000 0.902 150 N CB 0.568 38.978 38.487 -0.128 0.000 0.986 150 N HN 0.923 nan 8.380 nan 0.000 0.447 151 G N 1.693 110.352 108.800 -0.235 0.000 2.175 151 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.244 151 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.244 151 G C -0.106 174.707 174.900 -0.145 0.000 0.982 151 G CA 0.497 45.477 45.100 -0.199 0.000 0.641 151 G HN 0.521 nan 8.290 nan 0.000 0.527 152 D N -1.987 118.342 120.400 -0.118 0.000 2.650 152 D HA 0.318 4.958 4.640 -0.001 0.000 0.265 152 D C 0.697 177.094 176.300 0.160 0.000 1.339 152 D CA -0.873 53.153 54.000 0.044 0.000 0.816 152 D CB -0.784 40.027 40.800 0.017 0.000 1.091 152 D HN 0.653 nan 8.370 nan 0.000 0.483 153 W N 0.292 121.451 121.300 -0.235 0.000 3.105 153 W HA -0.222 4.438 4.660 -0.001 0.000 0.308 153 W C -0.087 176.323 176.519 -0.182 0.000 1.182 153 W CA 0.811 57.993 57.345 -0.272 0.000 0.612 153 W CB -2.640 26.586 29.460 -0.390 0.000 2.238 153 W HN 0.334 nan 8.180 nan 0.000 1.307 154 T N -2.829 111.640 114.554 -0.142 0.000 2.909 154 T HA 0.807 5.157 4.350 -0.001 0.000 0.299 154 T C -0.515 173.903 174.700 -0.471 0.000 1.073 154 T CA -0.830 61.177 62.100 -0.155 0.000 0.999 154 T CB 2.215 71.054 68.868 -0.048 0.000 1.098 154 T HN -0.053 nan 8.240 nan 0.000 0.477 155 F N 0.819 120.483 119.950 -0.476 0.000 2.613 155 F HA 0.777 5.303 4.527 -0.001 0.000 0.342 155 F C 0.459 175.908 175.800 -0.586 0.000 1.066 155 F CA -0.721 56.904 58.000 -0.625 0.000 1.002 155 F CB 2.015 40.415 39.000 -0.999 0.000 1.319 155 F HN 0.931 nan 8.300 nan 0.000 0.495 156 Q N -0.887 118.928 119.800 0.025 0.000 2.685 156 Q HA 0.716 5.055 4.340 -0.001 0.000 0.301 156 Q C -1.686 174.512 176.000 0.331 0.000 0.924 156 Q CA -1.057 54.928 55.803 0.302 0.000 0.755 156 Q CB 2.518 31.356 28.738 0.166 0.000 1.470 156 Q HN 0.623 nan 8.270 nan 0.000 0.434 157 T N 0.321 115.041 114.554 0.277 0.000 3.225 157 T HA 0.383 4.733 4.350 -0.001 0.000 0.356 157 T C -1.992 172.762 174.700 0.090 0.000 1.460 157 T CA -0.617 61.582 62.100 0.166 0.000 1.126 157 T CB 1.108 70.076 68.868 0.167 0.000 1.321 157 T HN 0.545 nan 8.240 nan 0.000 0.478 158 L N 4.801 126.060 121.223 0.061 0.000 2.295 158 L HA 0.570 4.910 4.340 -0.001 0.000 0.281 158 L C -0.465 176.420 176.870 0.025 0.000 1.018 158 L CA -0.998 53.861 54.840 0.031 0.000 0.841 158 L CB 1.644 43.724 42.059 0.035 0.000 1.218 158 L HN 0.427 nan 8.230 nan 0.000 0.424 159 V N 4.673 124.600 119.914 0.021 0.000 2.318 159 V HA 0.376 4.495 4.120 -0.001 0.000 0.271 159 V C 0.418 176.641 176.094 0.215 0.000 1.030 159 V CA -0.223 62.124 62.300 0.078 0.000 0.844 159 V CB 1.210 33.046 31.823 0.023 0.000 1.015 159 V HN 0.727 nan 8.190 nan 0.000 0.460 160 M N 5.235 124.911 119.600 0.127 0.000 2.409 160 M HA 0.628 5.108 4.480 -0.001 0.000 0.329 160 M C -0.874 175.374 176.300 -0.087 0.000 1.180 160 M CA -0.744 54.579 55.300 0.038 0.000 1.053 160 M CB 1.869 34.433 32.600 -0.059 0.000 1.586 160 M HN 0.434 nan 8.290 nan 0.000 0.461 161 L N 1.768 122.773 121.223 -0.364 0.000 2.376 161 L HA 0.410 4.750 4.340 -0.001 0.000 0.275 161 L C -1.060 175.561 176.870 -0.416 0.000 0.987 161 L CA -0.181 54.335 54.840 -0.541 0.000 0.828 161 L CB 1.717 43.080 42.059 -1.160 0.000 1.249 161 L HN 0.639 nan 8.230 nan 0.000 0.409 162 E N 4.016 124.055 120.200 -0.267 0.000 2.129 162 E HA 0.488 4.838 4.350 -0.001 0.000 0.283 162 E C -0.595 175.888 176.600 -0.196 0.000 1.080 162 E CA -0.110 56.169 56.400 -0.201 0.000 0.867 162 E CB 0.495 30.119 29.700 -0.125 0.000 1.056 162 E HN 0.724 nan 8.360 nan 0.000 0.404 163 T N -1.695 112.729 114.554 -0.217 0.000 2.843 163 T HA 0.426 4.776 4.350 -0.001 0.000 0.302 163 T C -0.545 174.100 174.700 -0.091 0.000 1.232 163 T CA -0.887 61.129 62.100 -0.140 0.000 1.009 163 T CB 1.245 70.000 68.868 -0.189 0.000 1.254 163 T HN 0.084 nan 8.240 nan 0.000 0.504 164 V N 2.306 122.223 119.914 0.006 0.000 2.293 164 V HA 0.408 4.528 4.120 -0.001 0.000 0.275 164 V C -2.467 173.701 176.094 0.123 0.000 1.021 164 V CA -1.720 60.603 62.300 0.038 0.000 0.815 164 V CB 0.614 32.458 31.823 0.035 0.000 1.025 164 V HN 0.771 nan 8.190 nan 0.000 0.448 165 P HA 0.224 nan 4.420 nan 0.000 0.267 165 P C -0.561 176.863 177.300 0.206 0.000 1.205 165 P CA 0.172 63.450 63.100 0.297 0.000 0.765 165 P CB 0.388 32.299 31.700 0.352 0.000 0.828 166 Q N 1.175 121.099 119.800 0.206 0.000 2.356 166 Q HA 0.382 4.722 4.340 -0.001 0.000 0.270 166 Q C -0.096 175.946 176.000 0.070 0.000 1.058 166 Q CA -0.904 54.961 55.803 0.103 0.000 0.802 166 Q CB 1.882 30.664 28.738 0.073 0.000 1.303 166 Q HN 0.539 nan 8.270 nan 0.000 0.444 167 S N 0.412 116.130 115.700 0.030 0.000 2.550 167 S HA 0.140 4.610 4.470 -0.001 0.000 0.285 167 S C 1.264 175.858 174.600 -0.010 0.000 1.326 167 S CA 0.527 58.724 58.200 -0.004 0.000 1.037 167 S CB 0.440 63.634 63.200 -0.010 0.000 0.838 167 S HN 1.084 nan 8.310 nan 0.000 0.519 168 G N 0.923 109.705 108.800 -0.030 0.000 2.562 168 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.241 168 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.241 168 G C 0.030 174.913 174.900 -0.028 0.000 1.120 168 G CA 0.566 45.649 45.100 -0.029 0.000 0.673 168 G HN 1.117 nan 8.290 nan 0.000 0.519 169 E N 0.742 120.929 120.200 -0.022 0.000 2.480 169 E HA 0.358 4.707 4.350 -0.001 0.000 0.258 169 E C 0.003 176.576 176.600 -0.045 0.000 0.984 169 E CA -0.060 56.304 56.400 -0.060 0.000 0.930 169 E CB 0.455 30.126 29.700 -0.048 0.000 0.936 169 E HN 0.256 nan 8.360 nan 0.000 0.466 170 V N 5.740 125.602 119.914 -0.086 0.000 2.513 170 V HA 0.272 4.392 4.120 -0.001 0.000 0.299 170 V C -0.970 175.132 176.094 0.014 0.000 1.035 170 V CA -0.642 61.682 62.300 0.041 0.000 0.889 170 V CB 1.020 32.879 31.823 0.061 0.000 0.988 170 V HN 0.557 nan 8.190 nan 0.000 0.440 171 Y N 1.671 122.182 120.300 0.351 0.000 2.328 171 Y HA 0.621 5.170 4.550 -0.001 0.000 0.336 171 Y C 0.563 176.788 175.900 0.541 0.000 0.960 171 Y CA -0.539 57.825 58.100 0.441 0.000 1.134 171 Y CB 2.196 40.898 38.460 0.404 0.000 1.166 171 Y HN 0.595 nan 8.280 nan 0.000 0.464 172 T N 2.133 117.079 114.554 0.653 0.000 2.841 172 T HA 0.333 4.683 4.350 -0.001 0.000 0.283 172 T C -1.149 173.724 174.700 0.287 0.000 1.000 172 T CA -0.617 61.726 62.100 0.404 0.000 0.977 172 T CB 1.307 70.310 68.868 0.226 0.000 0.979 172 T HN 0.722 nan 8.240 nan 0.000 0.446 173 c N 3.910 122.423 118.600 -0.144 0.000 2.281 173 c HA 0.585 5.155 4.570 -0.001 0.000 0.323 173 c C -0.000 173.964 174.090 -0.210 0.000 1.270 173 c CA -0.413 55.579 56.329 -0.562 0.000 1.559 173 c CB -0.258 41.653 42.510 -1.000 0.000 2.239 173 c HN 0.979 nan 8.230 nan 0.000 0.488 174 Q N 4.539 124.307 119.800 -0.053 0.000 2.307 174 Q HA 0.698 5.037 4.340 -0.001 0.000 0.262 174 Q C -1.413 174.549 176.000 -0.064 0.000 0.961 174 Q CA -0.397 55.397 55.803 -0.016 0.000 0.882 174 Q CB 1.516 30.306 28.738 0.088 0.000 1.264 174 Q HN 0.710 nan 8.270 nan 0.000 0.446 175 V N 3.776 123.633 119.914 -0.094 0.000 2.555 175 V HA 0.451 4.571 4.120 -0.001 0.000 0.302 175 V C -0.835 175.216 176.094 -0.071 0.000 1.038 175 V CA -0.671 61.559 62.300 -0.116 0.000 0.887 175 V CB 1.941 33.658 31.823 -0.176 0.000 0.991 175 V HN 0.850 nan 8.190 nan 0.000 0.434 176 E N 3.103 123.271 120.200 -0.053 0.000 2.234 176 E HA 0.580 4.929 4.350 -0.001 0.000 0.266 176 E C -1.275 175.348 176.600 0.037 0.000 0.877 176 E CA -0.594 55.801 56.400 -0.010 0.000 0.758 176 E CB 1.989 31.686 29.700 -0.006 0.000 1.170 176 E HN 0.769 nan 8.360 nan 0.000 0.415 177 H N 3.448 122.472 119.070 -0.075 0.000 3.079 177 H HA 0.161 4.716 4.556 -0.001 0.000 0.356 177 H C -2.238 173.082 175.328 -0.013 0.000 1.221 177 H CA -1.927 54.084 56.048 -0.060 0.000 1.185 177 H CB 2.284 31.984 29.762 -0.103 0.000 1.882 177 H HN 0.315 nan 8.280 nan 0.000 0.543 178 P HA -0.170 nan 4.420 nan 0.000 0.220 178 P C 1.099 178.382 177.300 -0.028 0.000 1.144 178 P CA 1.496 64.484 63.100 -0.187 0.000 0.800 178 P CB 0.109 31.662 31.700 -0.247 0.000 0.772 179 S N -1.674 114.106 115.700 0.133 0.000 2.603 179 S HA 0.067 4.537 4.470 -0.001 0.000 0.220 179 S C 0.753 175.446 174.600 0.154 0.000 0.967 179 S CA -0.181 58.151 58.200 0.219 0.000 0.920 179 S CB -0.836 62.586 63.200 0.370 0.000 0.773 179 S HN 0.045 nan 8.310 nan 0.000 0.529 180 L N 1.542 122.841 121.223 0.128 0.000 2.329 180 L HA 0.422 4.762 4.340 -0.001 0.000 0.279 180 L C 1.050 177.945 176.870 0.041 0.000 1.014 180 L CA -0.681 54.202 54.840 0.071 0.000 0.814 180 L CB 1.841 43.934 42.059 0.057 0.000 1.257 180 L HN 0.063 nan 8.230 nan 0.000 0.424 181 T N -1.303 113.268 114.554 0.029 0.000 2.942 181 T HA 0.047 4.397 4.350 -0.001 0.000 0.265 181 T C 0.185 174.890 174.700 0.009 0.000 1.062 181 T CA 0.629 62.740 62.100 0.018 0.000 1.139 181 T CB -0.006 68.871 68.868 0.016 0.000 0.883 181 T HN 0.523 nan 8.240 nan 0.000 0.468 182 D N 0.943 121.347 120.400 0.007 0.000 2.732 182 D HA 0.350 4.990 4.640 -0.001 0.000 0.229 182 D C -2.929 173.366 176.300 -0.010 0.000 1.152 182 D CA -1.709 52.289 54.000 -0.004 0.000 0.854 182 D CB 2.035 42.830 40.800 -0.008 0.000 1.590 182 D HN -0.081 nan 8.370 nan 0.000 0.468 183 P HA -0.031 nan 4.420 nan 0.000 0.263 183 P C -0.455 176.822 177.300 -0.039 0.000 1.175 183 P CA 0.027 63.108 63.100 -0.030 0.000 0.761 183 P CB 0.571 32.247 31.700 -0.041 0.000 0.794 184 V N 4.098 123.984 119.914 -0.048 0.000 2.407 184 V HA 0.342 4.461 4.120 -0.001 0.000 0.278 184 V C 0.423 176.477 176.094 -0.067 0.000 1.037 184 V CA -0.044 62.224 62.300 -0.054 0.000 0.900 184 V CB 1.245 33.032 31.823 -0.060 0.000 0.983 184 V HN 0.694 nan 8.190 nan 0.000 0.459 185 T N 2.558 117.078 114.554 -0.057 0.000 2.807 185 T HA 0.768 5.118 4.350 -0.001 0.000 0.279 185 T C -0.829 173.853 174.700 -0.030 0.000 0.993 185 T CA -0.738 61.327 62.100 -0.058 0.000 0.970 185 T CB 1.687 70.515 68.868 -0.066 0.000 0.950 185 T HN 0.244 nan 8.240 nan 0.000 0.441 186 V N 2.987 122.885 119.914 -0.027 0.000 2.483 186 V HA 0.428 4.548 4.120 -0.001 0.000 0.297 186 V C -0.120 176.030 176.094 0.094 0.000 1.027 186 V CA -0.783 61.530 62.300 0.022 0.000 0.855 186 V CB 1.578 33.400 31.823 -0.002 0.000 0.995 186 V HN 0.948 nan 8.190 nan 0.000 0.424 187 E N 2.885 123.172 120.200 0.145 0.000 2.222 187 E HA 0.558 4.907 4.350 -0.001 0.000 0.272 187 E C -1.181 175.633 176.600 0.357 0.000 0.982 187 E CA -0.481 56.062 56.400 0.237 0.000 0.842 187 E CB 2.684 32.480 29.700 0.160 0.000 1.144 187 E HN 0.661 nan 8.360 nan 0.000 0.397 188 W N 0.000 121.421 121.300 0.201 0.000 2.388 188 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 188 W CA 0.000 57.463 57.345 0.196 0.000 1.226 188 W CB 0.000 29.589 29.460 0.215 0.000 1.126 188 W HN 0.000 nan 8.180 nan 0.000 0.535