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 2glr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTCLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGCL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.071 177.300 -0.381 0.000 1.155 1 P CA 0.000 62.652 63.100 -0.747 0.000 0.800 1 P CB 0.000 31.274 31.700 -0.710 0.000 0.726 2 P HA 0.285 nan 4.420 nan 0.000 0.274 2 P C -1.179 175.877 177.300 -0.407 0.000 1.237 2 P CA 0.112 63.006 63.100 -0.343 0.000 0.793 2 P CB 0.432 32.036 31.700 -0.160 0.000 0.977 3 Y N -0.543 119.712 120.300 -0.076 0.000 2.342 3 Y HA 0.473 5.024 4.550 0.001 0.000 0.334 3 Y C 0.815 176.631 175.900 -0.140 0.000 1.067 3 Y CA -0.265 57.707 58.100 -0.212 0.000 1.128 3 Y CB 1.653 40.100 38.460 -0.021 0.000 1.200 3 Y HN 0.203 nan 8.280 nan 0.000 0.464 4 T N 4.642 119.107 114.554 -0.148 0.000 2.928 4 T HA 0.564 4.915 4.350 0.001 0.000 0.296 4 T C -0.638 174.044 174.700 -0.030 0.000 1.000 4 T CA -0.588 61.501 62.100 -0.019 0.000 0.989 4 T CB 0.782 69.614 68.868 -0.059 0.000 1.005 4 T HN 0.374 nan 8.240 nan 0.000 0.442 5 I N 2.920 123.584 120.570 0.158 0.000 2.354 5 I HA 0.494 4.665 4.170 0.001 0.000 0.292 5 I C -0.494 175.702 176.117 0.131 0.000 0.989 5 I CA -1.035 60.368 61.300 0.171 0.000 1.188 5 I CB 1.701 39.803 38.000 0.169 0.000 1.342 5 I HN 0.247 nan 8.210 nan 0.000 0.457 6 V N 7.407 127.376 119.914 0.091 0.000 2.384 6 V HA 0.483 4.603 4.120 0.001 0.000 0.287 6 V C -0.939 175.211 176.094 0.093 0.000 1.020 6 V CA -0.580 61.761 62.300 0.069 0.000 0.850 6 V CB 1.277 33.124 31.823 0.039 0.000 0.987 6 V HN 0.557 nan 8.190 nan 0.000 0.436 7 Y N 4.267 124.472 120.300 -0.159 0.000 2.713 7 Y HA 0.594 5.144 4.550 0.001 0.000 0.335 7 Y C -0.836 174.867 175.900 -0.330 0.000 1.222 7 Y CA -1.872 56.055 58.100 -0.288 0.000 1.061 7 Y CB 1.333 39.740 38.460 -0.088 0.000 1.314 7 Y HN 0.492 nan 8.280 nan 0.000 0.453 8 F N 4.327 123.906 119.950 -0.618 0.000 2.490 8 F HA 0.280 4.807 4.527 0.001 0.000 0.336 8 F C -1.541 174.072 175.800 -0.313 0.000 1.178 8 F CA -1.590 56.107 58.000 -0.505 0.000 1.301 8 F CB 0.055 38.653 39.000 -0.669 0.000 1.175 8 F HN 0.205 nan 8.300 nan 0.000 0.593 9 P HA 0.098 nan 4.420 nan 0.000 0.232 9 P C -0.888 176.444 177.300 0.054 0.000 1.738 9 P CA 0.373 63.510 63.100 0.061 0.000 0.948 9 P CB -0.320 31.415 31.700 0.058 0.000 1.943 10 V N -1.784 118.174 119.914 0.073 0.000 3.181 10 V HA 0.480 4.601 4.120 0.001 0.000 0.308 10 V C 1.362 177.609 176.094 0.255 0.000 1.214 10 V CA -1.204 61.161 62.300 0.110 0.000 1.053 10 V CB 2.270 34.140 31.823 0.079 0.000 1.069 10 V HN -0.082 nan 8.190 nan 0.000 0.441 11 R N 1.143 121.770 120.500 0.212 0.000 2.055 11 R HA 0.278 4.619 4.340 0.001 0.000 0.228 11 R C 1.779 178.268 176.300 0.316 0.000 1.143 11 R CA 1.371 57.614 56.100 0.238 0.000 0.945 11 R CB -0.873 29.514 30.300 0.145 0.000 0.841 11 R HN 1.376 nan 8.270 nan 0.000 0.429 12 G N 1.355 110.331 108.800 0.294 0.000 2.684 12 G HA2 -0.419 3.542 3.960 0.001 0.000 0.342 12 G HA3 -0.419 3.542 3.960 0.001 0.000 0.342 12 G C 0.545 175.564 174.900 0.198 0.000 1.316 12 G CA 1.030 46.322 45.100 0.321 0.000 0.994 12 G HN 0.411 nan 8.290 nan 0.000 0.541 13 R N -0.720 119.883 120.500 0.171 0.000 2.319 13 R HA 0.242 4.582 4.340 0.001 0.000 0.204 13 R C 1.695 177.848 176.300 -0.244 0.000 0.954 13 R CA 0.638 56.719 56.100 -0.032 0.000 1.066 13 R CB -0.296 29.998 30.300 -0.011 0.000 0.991 13 R HN 0.376 nan 8.270 nan 0.000 0.486 14 C N -0.887 118.219 119.300 -0.324 0.000 3.228 14 C HA 0.147 4.607 4.460 0.001 0.000 0.290 14 C C 1.935 176.830 174.990 -0.159 0.000 1.301 14 C CA -0.316 58.486 59.018 -0.360 0.000 1.703 14 C CB 0.304 27.718 27.740 -0.543 0.000 2.141 14 C HN 0.408 nan 8.230 nan 0.000 0.656 15 E N 1.955 122.147 120.200 -0.014 0.000 2.208 15 E HA -0.011 4.340 4.350 0.001 0.000 0.193 15 E C 2.143 178.721 176.600 -0.036 0.000 0.988 15 E CA 1.266 57.716 56.400 0.084 0.000 0.828 15 E CB -0.102 29.727 29.700 0.215 0.000 0.763 15 E HN 0.575 nan 8.360 nan 0.000 0.478 16 A N 0.733 123.504 122.820 -0.081 0.000 1.930 16 A HA -0.163 4.158 4.320 0.001 0.000 0.217 16 A C 2.224 179.638 177.584 -0.284 0.000 1.175 16 A CA 1.793 53.762 52.037 -0.114 0.000 0.627 16 A CB -0.670 18.294 19.000 -0.060 0.000 0.815 16 A HN 0.476 nan 8.150 nan 0.000 0.443 17 M N -1.553 117.832 119.600 -0.358 0.000 2.254 17 M HA 0.001 4.482 4.480 0.001 0.000 0.265 17 M C 2.031 177.902 176.300 -0.716 0.000 1.066 17 M CA 1.647 56.632 55.300 -0.526 0.000 1.123 17 M CB -0.370 31.907 32.600 -0.538 0.000 1.388 17 M HN 0.185 nan 8.290 nan 0.000 0.425 18 R N 0.787 120.872 120.500 -0.693 0.000 2.073 18 R HA 0.016 4.356 4.340 0.001 0.000 0.234 18 R C 2.268 177.893 176.300 -1.125 0.000 1.134 18 R CA 2.216 57.726 56.100 -0.984 0.000 0.952 18 R CB -0.470 29.557 30.300 -0.456 0.000 0.850 18 R HN 0.456 nan 8.270 nan 0.000 0.433 19 M N 0.384 119.425 119.600 -0.932 0.000 2.117 19 M HA -0.180 4.301 4.480 0.001 0.000 0.262 19 M C 2.381 178.264 176.300 -0.695 0.000 1.065 19 M CA 1.495 56.331 55.300 -0.774 0.000 1.114 19 M CB -0.344 32.095 32.600 -0.268 0.000 1.361 19 M HN 0.224 nan 8.290 nan 0.000 0.408 20 L N 0.625 121.262 121.223 -0.978 0.000 1.989 20 L HA -0.253 4.088 4.340 0.001 0.000 0.211 20 L C 2.267 178.667 176.870 -0.782 0.000 1.071 20 L CA 1.569 55.558 54.840 -1.418 0.000 0.749 20 L CB -0.231 41.082 42.059 -1.243 0.000 0.890 20 L HN 0.280 nan 8.230 nan 0.000 0.431 21 L N -0.376 120.420 121.223 -0.710 0.000 2.046 21 L HA -0.211 4.129 4.340 0.001 0.000 0.208 21 L C 2.837 179.606 176.870 -0.168 0.000 1.077 21 L CA 1.182 55.730 54.840 -0.487 0.000 0.747 21 L CB -0.824 40.787 42.059 -0.747 0.000 0.896 21 L HN 0.388 nan 8.230 nan 0.000 0.432 22 A N -0.083 122.636 122.820 -0.169 0.000 1.858 22 A HA -0.298 4.023 4.320 0.001 0.000 0.216 22 A C 1.998 179.588 177.584 0.011 0.000 1.190 22 A CA 2.209 54.288 52.037 0.070 0.000 0.617 22 A CB -0.729 18.253 19.000 -0.029 0.000 0.827 22 A HN 0.410 nan 8.150 nan 0.000 0.443 23 D N -1.039 119.317 120.400 -0.073 0.000 2.219 23 D HA -0.097 4.544 4.640 0.001 0.000 0.205 23 D C 1.654 177.961 176.300 0.012 0.000 0.970 23 D CA 0.876 54.887 54.000 0.019 0.000 0.851 23 D CB 0.006 40.883 40.800 0.130 0.000 0.943 23 D HN 0.319 nan 8.370 nan 0.000 0.488 24 Q N -0.642 119.129 119.800 -0.048 0.000 2.365 24 Q HA 0.217 4.558 4.340 0.001 0.000 0.203 24 Q C 1.262 177.279 176.000 0.028 0.000 0.929 24 Q CA 0.619 56.412 55.803 -0.016 0.000 0.948 24 Q CB 0.528 29.228 28.738 -0.063 0.000 1.043 24 Q HN 0.356 nan 8.270 nan 0.000 0.505 25 G N 1.199 110.031 108.800 0.052 0.000 2.160 25 G HA2 -0.229 3.731 3.960 0.001 0.000 0.251 25 G HA3 -0.229 3.731 3.960 0.001 0.000 0.251 25 G C 0.068 175.037 174.900 0.115 0.000 1.008 25 G CA 0.075 45.223 45.100 0.079 0.000 0.724 25 G HN 0.207 nan 8.290 nan 0.000 0.514 26 Q N 0.215 120.110 119.800 0.159 0.000 2.221 26 Q HA 0.661 5.001 4.340 0.001 0.000 0.242 26 Q C 0.612 176.815 176.000 0.338 0.000 0.940 26 Q CA 0.263 56.218 55.803 0.252 0.000 0.896 26 Q CB 1.752 30.666 28.738 0.293 0.000 1.226 26 Q HN 0.760 nan 8.270 nan 0.000 0.463 27 S N -0.034 115.853 115.700 0.312 0.000 2.664 27 S HA 0.831 5.302 4.470 0.001 0.000 0.304 27 S C -0.959 173.903 174.600 0.435 0.000 1.099 27 S CA -0.759 57.565 58.200 0.208 0.000 1.003 27 S CB 1.162 64.381 63.200 0.032 0.000 1.092 27 S HN 0.646 nan 8.310 nan 0.000 0.525 28 W N -0.096 121.275 121.300 0.118 0.000 3.074 28 W HA 0.717 5.377 4.660 0.001 0.000 0.332 28 W C -1.263 175.302 176.519 0.076 0.000 1.253 28 W CA -1.028 56.398 57.345 0.135 0.000 1.180 28 W CB 1.031 30.574 29.460 0.137 0.000 1.445 28 W HN 0.797 nan 8.180 nan 0.000 0.573 29 K N 1.413 121.938 120.400 0.207 0.000 2.130 29 K HA 0.389 4.710 4.320 0.001 0.000 0.268 29 K C -1.067 175.663 176.600 0.217 0.000 0.983 29 K CA -0.522 55.818 56.287 0.088 0.000 0.893 29 K CB 1.578 34.112 32.500 0.057 0.000 1.066 29 K HN 0.592 nan 8.250 nan 0.000 0.450 30 E N 2.453 122.741 120.200 0.146 0.000 2.145 30 E HA 0.133 4.484 4.350 0.001 0.000 0.270 30 E C -1.709 174.969 176.600 0.129 0.000 0.906 30 E CA -0.454 56.076 56.400 0.217 0.000 0.761 30 E CB 1.483 31.311 29.700 0.212 0.000 1.116 30 E HN 0.442 nan 8.360 nan 0.000 0.408 31 E N 3.435 123.708 120.200 0.122 0.000 2.121 31 E HA 0.299 4.649 4.350 0.001 0.000 0.255 31 E C -1.367 175.277 176.600 0.072 0.000 0.906 31 E CA -0.598 55.848 56.400 0.078 0.000 0.745 31 E CB 0.791 30.528 29.700 0.061 0.000 1.155 31 E HN 0.275 nan 8.360 nan 0.000 0.424 32 V N 4.452 124.405 119.914 0.066 0.000 2.498 32 V HA 0.257 4.378 4.120 0.001 0.000 0.279 32 V C -0.099 176.011 176.094 0.025 0.000 1.048 32 V CA -0.643 61.688 62.300 0.052 0.000 0.967 32 V CB 1.507 33.370 31.823 0.067 0.000 0.988 32 V HN 0.401 nan 8.190 nan 0.000 0.473 33 V N 4.720 124.614 119.914 -0.032 0.000 2.357 33 V HA 0.384 4.504 4.120 0.001 0.000 0.284 33 V C 0.520 176.675 176.094 0.101 0.000 1.018 33 V CA -0.474 61.826 62.300 -0.000 0.000 0.841 33 V CB 1.917 33.658 31.823 -0.137 0.000 0.991 33 V HN 1.057 nan 8.190 nan 0.000 0.437 34 T N 2.112 116.754 114.554 0.147 0.000 2.882 34 T HA 0.462 4.813 4.350 0.001 0.000 0.287 34 T C 1.277 176.131 174.700 0.256 0.000 1.014 34 T CA -0.401 61.801 62.100 0.170 0.000 1.049 34 T CB 0.958 69.893 68.868 0.111 0.000 1.001 34 T HN 0.322 nan 8.240 nan 0.000 0.525 35 I N 0.709 121.402 120.570 0.206 0.000 2.226 35 I HA -0.142 4.028 4.170 0.001 0.000 0.245 35 I C 2.040 178.283 176.117 0.211 0.000 1.100 35 I CA 1.356 62.778 61.300 0.203 0.000 1.374 35 I CB -0.433 37.606 38.000 0.064 0.000 1.057 35 I HN 0.654 nan 8.210 nan 0.000 0.413 36 D N 0.399 120.884 120.400 0.143 0.000 2.123 36 D HA -0.162 4.479 4.640 0.001 0.000 0.196 36 D C 2.238 178.616 176.300 0.131 0.000 0.992 36 D CA 1.681 55.748 54.000 0.111 0.000 0.833 36 D CB -0.492 40.354 40.800 0.077 0.000 0.954 36 D HN 0.266 nan 8.370 nan 0.000 0.455 37 T N -0.216 114.436 114.554 0.164 0.000 2.777 37 T HA -0.148 4.202 4.350 0.001 0.000 0.266 37 T C 1.645 176.475 174.700 0.216 0.000 1.040 37 T CA 0.644 62.839 62.100 0.158 0.000 1.141 37 T CB -0.345 68.617 68.868 0.157 0.000 0.868 37 T HN 0.358 nan 8.240 nan 0.000 0.444 38 W N 1.514 122.885 121.300 0.118 0.000 2.335 38 W HA -0.144 4.516 4.660 0.001 0.000 0.311 38 W C 1.535 178.113 176.519 0.098 0.000 1.213 38 W CA 0.911 58.348 57.345 0.152 0.000 1.274 38 W CB -0.145 29.511 29.460 0.327 0.000 1.148 38 W HN 0.174 nan 8.180 nan 0.000 0.498 39 M N 0.679 120.378 119.600 0.166 0.000 2.549 39 M HA -0.154 4.327 4.480 0.001 0.000 0.260 39 M C 1.737 178.017 176.300 -0.034 0.000 1.076 39 M CA 1.260 56.581 55.300 0.034 0.000 1.090 39 M CB -1.443 31.206 32.600 0.082 0.000 1.418 39 M HN 0.183 nan 8.290 nan 0.000 0.486 40 Q N -0.131 119.654 119.800 -0.025 0.000 2.291 40 Q HA 0.031 4.372 4.340 0.001 0.000 0.205 40 Q C 1.218 177.157 176.000 -0.101 0.000 0.970 40 Q CA 0.962 56.739 55.803 -0.043 0.000 0.876 40 Q CB -0.061 28.668 28.738 -0.015 0.000 0.935 40 Q HN 0.723 nan 8.270 nan 0.000 0.455 41 G N -0.356 108.327 108.800 -0.196 0.000 2.147 41 G HA2 -0.249 3.712 3.960 0.001 0.000 0.244 41 G HA3 -0.249 3.712 3.960 0.001 0.000 0.244 41 G C 0.325 175.104 174.900 -0.202 0.000 1.005 41 G CA 0.271 45.219 45.100 -0.252 0.000 0.713 41 G HN 0.224 nan 8.290 nan 0.000 0.515 42 L N -1.001 120.125 121.223 -0.161 0.000 2.286 42 L HA 0.408 4.749 4.340 0.001 0.000 0.203 42 L C 2.589 179.395 176.870 -0.108 0.000 1.068 42 L CA 1.554 56.332 54.840 -0.103 0.000 0.811 42 L CB -0.679 41.349 42.059 -0.052 0.000 0.989 42 L HN 0.303 nan 8.230 nan 0.000 0.467 43 L N 0.112 121.259 121.223 -0.127 0.000 1.988 43 L HA -0.163 4.178 4.340 0.001 0.000 0.207 43 L C 2.557 179.333 176.870 -0.157 0.000 1.071 43 L CA 1.860 56.664 54.840 -0.061 0.000 0.744 43 L CB -0.762 41.354 42.059 0.095 0.000 0.893 43 L HN 0.238 nan 8.230 nan 0.000 0.433 44 K N -0.089 119.965 120.400 -0.576 0.000 2.052 44 K HA -0.193 4.127 4.320 0.001 0.000 0.215 44 K C -0.689 175.811 176.600 -0.166 0.000 1.053 44 K CA 2.379 58.356 56.287 -0.518 0.000 0.934 44 K CB -1.234 30.759 32.500 -0.844 0.000 0.717 44 K HN 0.352 nan 8.250 nan 0.000 0.450 45 P HA -0.113 nan 4.420 nan 0.000 0.228 45 P C 0.762 178.023 177.300 -0.064 0.000 1.151 45 P CA 1.495 64.540 63.100 -0.092 0.000 0.770 45 P CB -0.090 31.556 31.700 -0.090 0.000 0.786 46 T N -4.215 110.317 114.554 -0.037 0.000 3.065 46 T HA 0.068 4.418 4.350 0.001 0.000 0.252 46 T C 0.829 175.532 174.700 0.005 0.000 1.099 46 T CA -0.138 61.959 62.100 -0.004 0.000 1.063 46 T CB -1.087 67.800 68.868 0.031 0.000 0.948 46 T HN -0.031 nan 8.240 nan 0.000 0.506 47 C N 2.536 121.831 119.300 -0.008 0.000 2.499 47 C HA 0.448 4.908 4.460 0.001 0.000 0.386 47 C C 1.948 176.651 174.990 -0.478 0.000 1.293 47 C CA -1.032 57.894 59.018 -0.152 0.000 1.884 47 C CB -0.234 27.582 27.740 0.127 0.000 2.509 47 C HN 0.562 nan 8.230 nan 0.000 0.566 48 L N 3.640 124.225 121.223 -1.064 0.000 1.997 48 L HA -0.176 4.165 4.340 0.001 0.000 0.216 48 L C 1.315 177.767 176.870 -0.697 0.000 1.074 48 L CA 2.325 56.641 54.840 -0.873 0.000 0.763 48 L CB -0.508 40.891 42.059 -1.099 0.000 0.890 48 L HN 0.783 nan 8.230 nan 0.000 0.434 49 Y N -0.234 119.884 120.300 -0.304 0.000 2.658 49 Y HA 0.451 5.001 4.550 0.001 0.000 0.276 49 Y C 1.617 177.504 175.900 -0.021 0.000 1.167 49 Y CA -0.218 57.820 58.100 -0.102 0.000 1.230 49 Y CB -0.273 38.162 38.460 -0.042 0.000 1.144 49 Y HN 0.259 nan 8.280 nan 0.000 0.529 50 G N 0.556 109.393 108.800 0.062 0.000 2.233 50 G HA2 -0.272 3.688 3.960 0.001 0.000 0.270 50 G HA3 -0.272 3.688 3.960 0.001 0.000 0.270 50 G C 0.053 175.183 174.900 0.383 0.000 1.011 50 G CA 0.376 45.579 45.100 0.172 0.000 0.762 50 G HN 0.434 nan 8.290 nan 0.000 0.511 51 Q N -1.533 118.480 119.800 0.353 0.000 2.544 51 Q HA 0.763 5.104 4.340 0.001 0.000 0.291 51 Q C -0.207 175.985 176.000 0.320 0.000 1.068 51 Q CA -1.010 55.006 55.803 0.355 0.000 0.785 51 Q CB 1.945 30.839 28.738 0.261 0.000 1.481 51 Q HN 0.230 nan 8.270 nan 0.000 0.430 52 L N 1.752 123.074 121.223 0.165 0.000 2.334 52 L HA 0.583 4.923 4.340 0.001 0.000 0.270 52 L C -2.114 174.919 176.870 0.271 0.000 1.018 52 L CA -2.049 52.882 54.840 0.151 0.000 0.811 52 L CB 1.360 43.283 42.059 -0.226 0.000 1.271 52 L HN 0.408 nan 8.230 nan 0.000 0.443 53 P HA 0.126 nan 4.420 nan 0.000 0.274 53 P C -1.419 175.932 177.300 0.086 0.000 1.231 53 P CA -0.390 62.746 63.100 0.061 0.000 0.790 53 P CB 1.210 32.778 31.700 -0.221 0.000 0.951 54 K N 2.081 122.495 120.400 0.023 0.000 2.270 54 K HA 0.507 4.828 4.320 0.001 0.000 0.255 54 K C -1.785 174.785 176.600 -0.049 0.000 0.936 54 K CA -0.716 55.470 56.287 -0.168 0.000 0.809 54 K CB 1.044 33.485 32.500 -0.099 0.000 1.131 54 K HN 0.368 nan 8.250 nan 0.000 0.427 55 F N 2.249 122.026 119.950 -0.289 0.000 2.565 55 F HA 0.401 4.929 4.527 0.001 0.000 0.313 55 F C -1.210 174.506 175.800 -0.140 0.000 1.091 55 F CA -0.480 57.420 58.000 -0.167 0.000 0.915 55 F CB 2.023 40.929 39.000 -0.158 0.000 1.208 55 F HN 0.557 nan 8.300 nan 0.000 0.453 56 E N 3.146 122.980 120.200 -0.609 0.000 2.234 56 E HA 0.227 4.578 4.350 0.001 0.000 0.266 56 E C -1.827 174.383 176.600 -0.650 0.000 0.877 56 E CA -0.781 55.353 56.400 -0.445 0.000 0.758 56 E CB 1.947 31.493 29.700 -0.256 0.000 1.170 56 E HN 0.426 nan 8.360 nan 0.000 0.415 57 D N 2.772 122.969 120.400 -0.338 0.000 2.404 57 D HA 0.288 4.928 4.640 0.001 0.000 0.267 57 D C 0.709 176.927 176.300 -0.136 0.000 1.194 57 D CA 0.371 54.267 54.000 -0.174 0.000 0.910 57 D CB 0.471 41.397 40.800 0.211 0.000 1.090 57 D HN 0.667 nan 8.370 nan 0.000 0.511 58 G N 4.444 113.132 108.800 -0.186 0.000 2.646 58 G HA2 -0.454 3.506 3.960 0.001 0.000 0.324 58 G HA3 -0.454 3.506 3.960 0.001 0.000 0.324 58 G C 1.043 175.886 174.900 -0.095 0.000 1.195 58 G CA 0.686 45.706 45.100 -0.133 0.000 0.976 58 G HN 0.524 nan 8.290 nan 0.000 0.546 59 D N 0.034 120.395 120.400 -0.066 0.000 2.183 59 D HA 0.113 4.754 4.640 0.001 0.000 0.203 59 D C 1.225 177.498 176.300 -0.045 0.000 0.969 59 D CA 0.891 54.863 54.000 -0.046 0.000 0.842 59 D CB -0.051 40.731 40.800 -0.030 0.000 0.957 59 D HN 0.393 nan 8.370 nan 0.000 0.484 60 L N 0.767 121.959 121.223 -0.051 0.000 2.264 60 L HA 0.374 4.714 4.340 0.001 0.000 0.289 60 L C -0.623 176.199 176.870 -0.080 0.000 1.044 60 L CA -0.087 54.719 54.840 -0.057 0.000 0.807 60 L CB 1.629 43.650 42.059 -0.063 0.000 1.192 60 L HN -0.255 nan 8.230 nan 0.000 0.425 61 T N 6.406 120.917 114.554 -0.072 0.000 2.795 61 T HA 0.642 4.992 4.350 0.001 0.000 0.282 61 T C -0.292 174.334 174.700 -0.124 0.000 0.980 61 T CA -0.283 61.749 62.100 -0.114 0.000 1.012 61 T CB 0.744 69.562 68.868 -0.083 0.000 0.936 61 T HN 0.444 nan 8.240 nan 0.000 0.457 62 L N 2.436 123.549 121.223 -0.184 0.000 2.327 62 L HA 0.688 5.029 4.340 0.001 0.000 0.258 62 L C -1.290 175.337 176.870 -0.405 0.000 1.024 62 L CA -1.170 53.587 54.840 -0.138 0.000 0.825 62 L CB 1.907 43.947 42.059 -0.031 0.000 1.386 62 L HN 0.609 nan 8.230 nan 0.000 0.417 63 Y N -0.657 119.700 120.300 0.094 0.000 2.634 63 Y HA 0.494 5.044 4.550 0.001 0.000 0.340 63 Y C -0.773 175.198 175.900 0.118 0.000 1.058 63 Y CA -0.768 57.410 58.100 0.129 0.000 1.081 63 Y CB 1.580 40.156 38.460 0.194 0.000 1.295 63 Y HN 0.419 nan 8.280 nan 0.000 0.487 64 Q N 0.152 120.117 119.800 0.275 0.000 2.476 64 Q HA -0.135 4.206 4.340 0.001 0.000 0.256 64 Q C 0.874 176.881 176.000 0.012 0.000 1.269 64 Q CA 0.622 56.500 55.803 0.125 0.000 0.627 64 Q CB -0.994 27.808 28.738 0.106 0.000 0.751 64 Q HN 1.005 nan 8.270 nan 0.000 0.317 65 S N 1.051 116.733 115.700 -0.030 0.000 2.383 65 S HA -0.185 4.286 4.470 0.001 0.000 0.229 65 S C 1.161 175.689 174.600 -0.120 0.000 1.030 65 S CA 1.475 59.606 58.200 -0.116 0.000 1.002 65 S CB 0.053 63.182 63.200 -0.118 0.000 0.829 65 S HN 0.623 nan 8.310 nan 0.000 0.467 66 N N 2.199 120.861 118.700 -0.063 0.000 2.331 66 N HA 0.151 4.892 4.740 0.001 0.000 0.180 66 N C 1.880 177.335 175.510 -0.092 0.000 1.019 66 N CA 1.131 54.148 53.050 -0.054 0.000 0.881 66 N CB -0.585 37.902 38.487 -0.000 0.000 0.972 66 N HN 0.641 nan 8.380 nan 0.000 0.435 67 A N 1.202 123.982 122.820 -0.067 0.000 1.929 67 A HA 0.019 4.339 4.320 0.001 0.000 0.216 67 A C 2.268 179.786 177.584 -0.110 0.000 1.176 67 A CA 0.575 52.577 52.037 -0.058 0.000 0.628 67 A CB -0.427 18.575 19.000 0.003 0.000 0.816 67 A HN 0.135 nan 8.150 nan 0.000 0.444 68 I N -0.352 120.109 120.570 -0.182 0.000 2.179 68 I HA -0.255 3.916 4.170 0.001 0.000 0.242 68 I C 2.424 178.311 176.117 -0.383 0.000 1.088 68 I CA 1.049 62.136 61.300 -0.354 0.000 1.357 68 I CB -0.345 37.346 38.000 -0.515 0.000 1.051 68 I HN 0.287 nan 8.210 nan 0.000 0.409 69 L N 0.249 121.276 121.223 -0.327 0.000 2.012 69 L HA -0.229 4.111 4.340 0.001 0.000 0.210 69 L C 2.847 179.456 176.870 -0.434 0.000 1.073 69 L CA 1.581 56.241 54.840 -0.300 0.000 0.748 69 L CB -0.522 41.460 42.059 -0.127 0.000 0.891 69 L HN 0.182 nan 8.230 nan 0.000 0.431 70 R N -1.330 118.840 120.500 -0.550 0.000 2.096 70 R HA -0.222 4.119 4.340 0.001 0.000 0.235 70 R C 2.285 178.431 176.300 -0.257 0.000 1.127 70 R CA 1.511 57.177 56.100 -0.725 0.000 0.968 70 R CB -0.535 29.529 30.300 -0.394 0.000 0.861 70 R HN 0.395 nan 8.270 nan 0.000 0.440 71 H N 1.002 119.938 119.070 -0.224 0.000 2.321 71 H HA -0.056 4.500 4.556 0.001 0.000 0.300 71 H C 1.868 177.135 175.328 -0.102 0.000 1.087 71 H CA 1.660 57.640 56.048 -0.114 0.000 1.319 71 H CB -0.197 29.510 29.762 -0.092 0.000 1.379 71 H HN 0.057 nan 8.280 nan 0.000 0.501 72 L N -0.655 120.381 121.223 -0.312 0.000 2.093 72 L HA -0.056 4.285 4.340 0.001 0.000 0.208 72 L C 2.809 179.550 176.870 -0.216 0.000 1.085 72 L CA 0.989 55.635 54.840 -0.325 0.000 0.755 72 L CB -0.790 41.042 42.059 -0.378 0.000 0.904 72 L HN 0.500 nan 8.230 nan 0.000 0.435 73 G N -0.120 108.567 108.800 -0.187 0.000 2.433 73 G HA2 -0.299 3.661 3.960 0.001 0.000 0.216 73 G HA3 -0.299 3.661 3.960 0.001 0.000 0.216 73 G C 1.738 176.703 174.900 0.108 0.000 1.186 73 G CA 0.789 45.869 45.100 -0.034 0.000 0.779 73 G HN 0.225 nan 8.290 nan 0.000 0.543 74 R N 0.631 121.212 120.500 0.135 0.000 2.066 74 R HA -0.086 4.255 4.340 0.001 0.000 0.232 74 R C 3.038 179.324 176.300 -0.024 0.000 1.131 74 R CA 1.996 58.154 56.100 0.097 0.000 0.955 74 R CB -0.233 30.085 30.300 0.029 0.000 0.851 74 R HN 0.490 nan 8.270 nan 0.000 0.432 75 S N -0.170 115.446 115.700 -0.141 0.000 2.414 75 S HA -0.019 4.451 4.470 0.001 0.000 0.227 75 S C 1.728 176.296 174.600 -0.053 0.000 1.022 75 S CA 0.643 58.769 58.200 -0.124 0.000 0.958 75 S CB -0.064 62.985 63.200 -0.253 0.000 0.797 75 S HN 0.325 nan 8.310 nan 0.000 0.493 76 L N 1.183 122.376 121.223 -0.051 0.000 2.611 76 L HA 0.353 4.694 4.340 0.001 0.000 0.229 76 L C 1.474 178.348 176.870 0.007 0.000 1.137 76 L CA 0.249 55.079 54.840 -0.016 0.000 0.901 76 L CB -0.583 41.452 42.059 -0.040 0.000 1.098 76 L HN 0.588 nan 8.230 nan 0.000 0.456 77 G N 1.200 110.016 108.800 0.026 0.000 2.182 77 G HA2 -0.266 3.694 3.960 0.001 0.000 0.248 77 G HA3 -0.266 3.694 3.960 0.001 0.000 0.248 77 G C 0.188 175.127 174.900 0.065 0.000 1.042 77 G CA -0.100 45.028 45.100 0.046 0.000 0.775 77 G HN 0.339 nan 8.290 nan 0.000 0.501 78 L N -0.786 120.497 121.223 0.101 0.000 3.108 78 L HA 0.437 4.777 4.340 0.001 0.000 0.251 78 L C 0.453 177.454 176.870 0.219 0.000 1.315 78 L CA -0.549 54.355 54.840 0.108 0.000 1.048 78 L CB 0.274 42.396 42.059 0.105 0.000 1.432 78 L HN 0.192 nan 8.230 nan 0.000 0.543 79 Y N 0.854 121.222 120.300 0.114 0.000 2.712 79 Y HA 0.503 5.054 4.550 0.001 0.000 0.250 79 Y C 0.875 176.837 175.900 0.103 0.000 1.101 79 Y CA -0.479 57.730 58.100 0.182 0.000 1.118 79 Y CB 0.723 39.261 38.460 0.130 0.000 1.203 79 Y HN 0.298 nan 8.280 nan 0.000 0.587 80 G N 1.486 110.421 108.800 0.225 0.000 2.781 80 G HA2 -0.278 3.682 3.960 0.001 0.000 0.683 80 G HA3 -0.278 3.682 3.960 0.001 0.000 0.683 80 G C 0.520 175.480 174.900 0.100 0.000 1.390 80 G CA -0.136 45.048 45.100 0.141 0.000 0.850 80 G HN 0.454 nan 8.290 nan 0.000 0.557 81 K N -0.377 120.063 120.400 0.067 0.000 2.367 81 K HA 0.192 4.512 4.320 0.001 0.000 0.194 81 K C 0.796 177.417 176.600 0.034 0.000 1.027 81 K CA 0.817 57.130 56.287 0.044 0.000 1.075 81 K CB 0.078 32.599 32.500 0.036 0.000 0.845 81 K HN 1.003 nan 8.250 nan 0.000 0.529 82 N N -0.772 117.953 118.700 0.040 0.000 2.927 82 N HA 0.023 4.763 4.740 0.001 0.000 0.248 82 N C -0.217 175.311 175.510 0.029 0.000 1.443 82 N CA -0.881 52.184 53.050 0.026 0.000 0.870 82 N CB 0.912 39.413 38.487 0.024 0.000 1.444 82 N HN -0.189 nan 8.380 nan 0.000 0.519 83 Q N 0.059 119.867 119.800 0.014 0.000 2.135 83 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 83 Q C 2.031 178.052 176.000 0.036 0.000 0.981 83 Q CA 1.730 57.541 55.803 0.014 0.000 0.856 83 Q CB -0.096 28.644 28.738 0.003 0.000 0.902 83 Q HN 0.532 nan 8.270 nan 0.000 0.425 84 R N 1.018 121.539 120.500 0.035 0.000 2.081 84 R HA -0.176 4.165 4.340 0.001 0.000 0.235 84 R C 1.794 178.128 176.300 0.056 0.000 1.131 84 R CA 1.563 57.687 56.100 0.039 0.000 0.960 84 R CB 0.042 30.360 30.300 0.029 0.000 0.856 84 R HN 0.285 nan 8.270 nan 0.000 0.436 85 E N -0.170 120.068 120.200 0.064 0.000 2.051 85 E HA -0.173 4.177 4.350 0.001 0.000 0.192 85 E C 1.967 178.648 176.600 0.135 0.000 0.991 85 E CA 1.159 57.609 56.400 0.083 0.000 0.799 85 E CB -0.114 29.635 29.700 0.082 0.000 0.748 85 E HN 0.490 nan 8.360 nan 0.000 0.449 86 A N 1.388 124.313 122.820 0.175 0.000 1.940 86 A HA -0.156 4.165 4.320 0.001 0.000 0.219 86 A C 2.359 180.106 177.584 0.272 0.000 1.176 86 A CA 1.750 53.973 52.037 0.310 0.000 0.631 86 A CB -0.602 18.482 19.000 0.139 0.000 0.814 86 A HN 0.309 nan 8.150 nan 0.000 0.446 87 A N -0.743 122.166 122.820 0.149 0.000 1.902 87 A HA -0.210 4.111 4.320 0.001 0.000 0.217 87 A C 2.118 179.767 177.584 0.109 0.000 1.181 87 A CA 1.657 53.764 52.037 0.117 0.000 0.623 87 A CB -0.529 18.512 19.000 0.069 0.000 0.818 87 A HN 0.657 nan 8.150 nan 0.000 0.443 88 Q N -1.172 118.681 119.800 0.088 0.000 2.172 88 Q HA -0.010 4.331 4.340 0.001 0.000 0.200 88 Q C 2.126 178.153 176.000 0.044 0.000 0.964 88 Q CA 1.294 57.129 55.803 0.054 0.000 0.855 88 Q CB -0.207 28.553 28.738 0.037 0.000 0.918 88 Q HN 0.709 nan 8.270 nan 0.000 0.444 89 M N 0.423 120.061 119.600 0.064 0.000 2.132 89 M HA -0.172 4.309 4.480 0.001 0.000 0.263 89 M C 1.230 177.541 176.300 0.018 0.000 1.065 89 M CA 1.147 56.419 55.300 -0.046 0.000 1.122 89 M CB -0.048 32.516 32.600 -0.060 0.000 1.365 89 M HN 0.088 nan 8.290 nan 0.000 0.411 90 D N 0.280 120.805 120.400 0.207 0.000 2.097 90 D HA -0.189 4.451 4.640 0.001 0.000 0.195 90 D C 1.843 178.219 176.300 0.126 0.000 0.989 90 D CA 1.306 55.445 54.000 0.232 0.000 0.827 90 D CB -0.324 40.622 40.800 0.243 0.000 0.966 90 D HN 0.343 nan 8.370 nan 0.000 0.456 91 M N 0.394 120.046 119.600 0.086 0.000 2.108 91 M HA -0.186 4.295 4.480 0.001 0.000 0.261 91 M C 1.887 178.217 176.300 0.050 0.000 1.066 91 M CA 1.252 56.584 55.300 0.052 0.000 1.107 91 M CB 0.088 32.705 32.600 0.029 0.000 1.356 91 M HN -0.134 nan 8.290 nan 0.000 0.406 92 V N 0.820 120.760 119.914 0.043 0.000 2.244 92 V HA -0.283 3.837 4.120 0.001 0.000 0.244 92 V C 2.018 178.167 176.094 0.091 0.000 1.042 92 V CA 2.333 64.681 62.300 0.081 0.000 1.006 92 V CB -1.049 30.779 31.823 0.008 0.000 0.641 92 V HN 0.574 nan 8.190 nan 0.000 0.446 93 N N 0.176 118.884 118.700 0.014 0.000 2.149 93 N HA -0.189 4.551 4.740 0.001 0.000 0.188 93 N C 1.418 176.984 175.510 0.093 0.000 1.019 93 N CA 1.578 54.652 53.050 0.040 0.000 0.857 93 N CB -0.186 38.386 38.487 0.141 0.000 0.997 93 N HN 0.447 nan 8.380 nan 0.000 0.426 94 D N -1.129 119.332 120.400 0.101 0.000 2.144 94 D HA -0.022 4.619 4.640 0.001 0.000 0.200 94 D C 1.862 178.219 176.300 0.095 0.000 0.978 94 D CA 1.240 55.293 54.000 0.088 0.000 0.833 94 D CB -0.769 40.076 40.800 0.075 0.000 0.961 94 D HN 0.414 nan 8.370 nan 0.000 0.470 95 G N 0.395 109.267 108.800 0.120 0.000 2.408 95 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 95 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 95 G C 1.822 176.896 174.900 0.291 0.000 1.150 95 G CA 0.658 45.854 45.100 0.159 0.000 0.776 95 G HN 0.217 nan 8.290 nan 0.000 0.542 96 V N 0.941 121.013 119.914 0.264 0.000 2.255 96 V HA -0.182 3.938 4.120 0.001 0.000 0.247 96 V C 2.701 178.843 176.094 0.080 0.000 1.051 96 V CA 2.356 64.714 62.300 0.097 0.000 1.018 96 V CB -0.385 31.411 31.823 -0.045 0.000 0.641 96 V HN 0.461 nan 8.190 nan 0.000 0.445 97 E N 0.652 120.900 120.200 0.079 0.000 2.085 97 E HA -0.241 4.109 4.350 0.001 0.000 0.194 97 E C 1.786 178.436 176.600 0.082 0.000 0.994 97 E CA 1.773 58.217 56.400 0.073 0.000 0.801 97 E CB -0.467 29.271 29.700 0.065 0.000 0.743 97 E HN 0.601 nan 8.360 nan 0.000 0.453 98 D N -0.303 120.147 120.400 0.082 0.000 2.123 98 D HA -0.162 4.478 4.640 0.001 0.000 0.196 98 D C 1.876 178.217 176.300 0.068 0.000 0.992 98 D CA 1.051 55.091 54.000 0.067 0.000 0.833 98 D CB -0.344 40.488 40.800 0.053 0.000 0.954 98 D HN 0.233 nan 8.370 nan 0.000 0.455 99 L N 0.742 122.014 121.223 0.081 0.000 2.156 99 L HA -0.009 4.331 4.340 0.001 0.000 0.208 99 L C 2.167 179.156 176.870 0.199 0.000 1.095 99 L CA 1.348 56.233 54.840 0.076 0.000 0.770 99 L CB -0.325 41.771 42.059 0.061 0.000 0.914 99 L HN -0.143 nan 8.230 nan 0.000 0.439 100 R N -0.760 119.843 120.500 0.171 0.000 2.092 100 R HA -0.108 4.233 4.340 0.001 0.000 0.231 100 R C 2.144 178.588 176.300 0.241 0.000 1.119 100 R CA 1.217 57.444 56.100 0.212 0.000 0.970 100 R CB -0.621 29.753 30.300 0.125 0.000 0.864 100 R HN 0.517 nan 8.270 nan 0.000 0.440 101 G N 1.069 109.969 108.800 0.167 0.000 2.446 101 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 101 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 101 G C 1.231 176.230 174.900 0.164 0.000 1.168 101 G CA 0.922 46.106 45.100 0.140 0.000 0.771 101 G HN 0.318 nan 8.290 nan 0.000 0.551 102 K N -0.799 119.714 120.400 0.188 0.000 2.097 102 K HA -0.087 4.234 4.320 0.001 0.000 0.206 102 K C 2.195 178.963 176.600 0.280 0.000 1.049 102 K CA 1.219 57.651 56.287 0.241 0.000 0.933 102 K CB -0.347 32.314 32.500 0.267 0.000 0.717 102 K HN 0.430 nan 8.250 nan 0.000 0.442 103 Y N 1.431 121.850 120.300 0.198 0.000 2.114 103 Y HA -0.269 4.281 4.550 0.001 0.000 0.284 103 Y C 2.024 177.910 175.900 -0.023 0.000 1.143 103 Y CA 1.242 59.343 58.100 0.002 0.000 1.135 103 Y CB -0.405 38.121 38.460 0.109 0.000 0.980 103 Y HN -0.248 nan 8.280 nan 0.000 0.499 104 V N -0.033 119.974 119.914 0.155 0.000 2.287 104 V HA -0.371 3.750 4.120 0.001 0.000 0.248 104 V C 2.292 178.462 176.094 0.127 0.000 1.053 104 V CA 2.588 64.990 62.300 0.170 0.000 1.027 104 V CB -1.110 30.861 31.823 0.246 0.000 0.646 104 V HN 0.556 nan 8.190 nan 0.000 0.447 105 T N 0.367 114.969 114.554 0.081 0.000 2.720 105 T HA -0.214 4.136 4.350 0.001 0.000 0.268 105 T C 1.835 176.528 174.700 -0.011 0.000 1.037 105 T CA 1.931 64.067 62.100 0.059 0.000 1.144 105 T CB -0.350 68.557 68.868 0.065 0.000 0.864 105 T HN 0.357 nan 8.240 nan 0.000 0.444 106 L N 1.118 122.262 121.223 -0.131 0.000 1.976 106 L HA -0.044 4.297 4.340 0.001 0.000 0.209 106 L C 2.166 178.927 176.870 -0.182 0.000 1.071 106 L CA 1.640 56.351 54.840 -0.216 0.000 0.746 106 L CB -0.707 41.036 42.059 -0.526 0.000 0.890 106 L HN 0.117 nan 8.230 nan 0.000 0.432 107 I N -0.741 119.618 120.570 -0.352 0.000 2.118 107 I HA -0.340 3.831 4.170 0.001 0.000 0.241 107 I C 2.524 178.420 176.117 -0.368 0.000 1.070 107 I CA 1.981 63.022 61.300 -0.431 0.000 1.327 107 I CB -1.333 36.169 38.000 -0.829 0.000 1.034 107 I HN 0.343 nan 8.210 nan 0.000 0.405 108 Y N 0.230 120.446 120.300 -0.139 0.000 2.448 108 Y HA -0.028 4.522 4.550 0.001 0.000 0.289 108 Y C 2.594 178.460 175.900 -0.056 0.000 1.114 108 Y CA 1.014 59.057 58.100 -0.095 0.000 1.235 108 Y CB -0.457 37.949 38.460 -0.089 0.000 1.045 108 Y HN 0.074 nan 8.280 nan 0.000 0.554 109 T N -1.200 113.413 114.554 0.098 0.000 3.034 109 T HA 0.024 4.375 4.350 0.001 0.000 0.248 109 T C 0.761 175.482 174.700 0.035 0.000 1.040 109 T CA 0.791 62.927 62.100 0.060 0.000 1.107 109 T CB -0.022 68.876 68.868 0.050 0.000 0.932 109 T HN 0.035 nan 8.240 nan 0.000 0.474 110 N N 0.108 118.820 118.700 0.021 0.000 2.604 110 N HA 0.155 4.895 4.740 0.001 0.000 0.284 110 N C -0.040 175.462 175.510 -0.015 0.000 1.716 110 N CA -0.359 52.696 53.050 0.008 0.000 0.859 110 N CB -0.286 38.203 38.487 0.002 0.000 1.403 110 N HN 0.098 nan 8.380 nan 0.000 0.501 111 Y N 1.200 121.434 120.300 -0.110 0.000 2.097 111 Y HA -0.181 4.370 4.550 0.000 0.000 0.282 111 Y C 1.618 177.467 175.900 -0.085 0.000 1.152 111 Y CA 2.174 60.191 58.100 -0.139 0.000 1.136 111 Y CB 0.256 38.615 38.460 -0.168 0.000 0.975 111 Y HN 0.205 nan 8.280 nan 0.000 0.498 112 E N 0.125 120.310 120.200 -0.026 0.000 2.051 112 E HA -0.189 4.161 4.350 0.001 0.000 0.192 112 E C 1.851 178.388 176.600 -0.106 0.000 0.991 112 E CA 1.840 58.206 56.400 -0.056 0.000 0.799 112 E CB -0.303 29.413 29.700 0.027 0.000 0.748 112 E HN 0.526 nan 8.360 nan 0.000 0.449 113 N N -0.760 117.898 118.700 -0.069 0.000 2.402 113 N HA 0.024 4.764 4.740 0.001 0.000 0.174 113 N C 1.744 177.219 175.510 -0.057 0.000 1.027 113 N CA 1.034 54.054 53.050 -0.050 0.000 0.891 113 N CB 0.025 38.500 38.487 -0.019 0.000 1.016 113 N HN 0.232 nan 8.380 nan 0.000 0.439 114 G N 1.427 110.182 108.800 -0.075 0.000 2.453 114 G HA2 -0.156 3.804 3.960 0.001 0.000 0.215 114 G HA3 -0.156 3.804 3.960 0.001 0.000 0.215 114 G C 1.517 176.384 174.900 -0.055 0.000 1.147 114 G CA 0.187 45.263 45.100 -0.040 0.000 0.802 114 G HN 0.204 nan 8.290 nan 0.000 0.535 115 K N 1.554 121.832 120.400 -0.204 0.000 2.052 115 K HA -0.244 4.076 4.320 0.001 0.000 0.215 115 K C 2.432 179.008 176.600 -0.040 0.000 1.053 115 K CA 1.949 58.094 56.287 -0.236 0.000 0.934 115 K CB -0.295 31.902 32.500 -0.504 0.000 0.717 115 K HN 0.531 nan 8.250 nan 0.000 0.450 116 N N 0.003 118.680 118.700 -0.038 0.000 2.244 116 N HA -0.183 4.558 4.740 0.001 0.000 0.183 116 N C 0.971 176.511 175.510 0.051 0.000 1.016 116 N CA 1.483 54.540 53.050 0.012 0.000 0.866 116 N CB -0.322 38.163 38.487 -0.003 0.000 0.980 116 N HN 0.282 nan 8.380 nan 0.000 0.430 117 D N -0.004 120.430 120.400 0.057 0.000 2.149 117 D HA -0.138 4.502 4.640 0.001 0.000 0.201 117 D C 1.611 177.979 176.300 0.113 0.000 0.972 117 D CA 0.694 54.736 54.000 0.070 0.000 0.835 117 D CB -0.256 40.581 40.800 0.061 0.000 0.966 117 D HN 0.296 nan 8.370 nan 0.000 0.476 118 Y N 2.069 122.389 120.300 0.033 0.000 2.114 118 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 118 Y C 2.336 178.304 175.900 0.114 0.000 1.143 118 Y CA 1.247 59.394 58.100 0.079 0.000 1.135 118 Y CB -0.356 38.139 38.460 0.057 0.000 0.980 118 Y HN -0.260 nan 8.280 nan 0.000 0.499 119 V N 0.732 120.807 119.914 0.269 0.000 2.490 119 V HA -0.269 3.852 4.120 0.001 0.000 0.250 119 V C 2.310 178.460 176.094 0.093 0.000 1.061 119 V CA 1.901 64.321 62.300 0.199 0.000 1.064 119 V CB -0.533 31.402 31.823 0.187 0.000 0.670 119 V HN 0.298 nan 8.190 nan 0.000 0.461 120 K N 0.404 120.843 120.400 0.064 0.000 2.155 120 K HA 0.059 4.379 4.320 0.001 0.000 0.203 120 K C 2.047 178.650 176.600 0.006 0.000 1.052 120 K CA 1.412 57.719 56.287 0.034 0.000 0.948 120 K CB -0.504 32.011 32.500 0.026 0.000 0.728 120 K HN 0.482 nan 8.250 nan 0.000 0.448 121 A N 0.630 123.440 122.820 -0.018 0.000 2.218 121 A HA -0.000 4.320 4.320 0.001 0.000 0.209 121 A C 1.928 179.463 177.584 -0.081 0.000 1.168 121 A CA 0.166 52.166 52.037 -0.062 0.000 0.804 121 A CB -0.197 18.784 19.000 -0.032 0.000 0.834 121 A HN 0.135 nan 8.150 nan 0.000 0.482 122 L N 1.184 122.378 121.223 -0.049 0.000 2.012 122 L HA -0.069 4.272 4.340 0.001 0.000 0.210 122 L C -0.493 176.391 176.870 0.024 0.000 1.073 122 L CA 2.610 57.441 54.840 -0.016 0.000 0.748 122 L CB -1.103 40.974 42.059 0.030 0.000 0.891 122 L HN 0.211 nan 8.230 nan 0.000 0.431 123 P HA -0.173 nan 4.420 nan 0.000 0.216 123 P C 1.615 178.973 177.300 0.097 0.000 1.154 123 P CA 2.138 65.382 63.100 0.241 0.000 0.865 123 P CB -0.438 31.413 31.700 0.251 0.000 0.789 124 G N -1.118 107.636 108.800 -0.077 0.000 2.448 124 G HA2 -0.228 3.732 3.960 0.001 0.000 0.219 124 G HA3 -0.228 3.732 3.960 0.001 0.000 0.219 124 G C 1.168 175.891 174.900 -0.294 0.000 1.127 124 G CA 0.745 45.723 45.100 -0.203 0.000 0.766 124 G HN 0.406 nan 8.290 nan 0.000 0.552 125 H N -0.782 118.229 119.070 -0.099 0.000 2.525 125 H HA 0.292 4.848 4.556 0.001 0.000 0.275 125 H C 2.326 177.578 175.328 -0.128 0.000 0.984 125 H CA 0.151 56.128 56.048 -0.118 0.000 1.264 125 H CB 0.280 29.973 29.762 -0.114 0.000 1.432 125 H HN 0.238 nan 8.280 nan 0.000 0.549 126 L N 0.251 121.409 121.223 -0.109 0.000 2.375 126 L HA -0.001 4.339 4.340 0.001 0.000 0.215 126 L C 2.332 178.941 176.870 -0.435 0.000 1.108 126 L CA 0.401 55.082 54.840 -0.264 0.000 0.830 126 L CB -0.066 41.598 42.059 -0.659 0.000 0.959 126 L HN 0.154 nan 8.230 nan 0.000 0.457 127 K N 1.032 121.228 120.400 -0.340 0.000 2.044 127 K HA -0.200 4.121 4.320 0.001 0.000 0.210 127 K C -0.491 175.984 176.600 -0.207 0.000 1.049 127 K CA 1.688 57.881 56.287 -0.157 0.000 0.927 127 K CB -0.779 31.722 32.500 0.002 0.000 0.713 127 K HN 0.155 nan 8.250 nan 0.000 0.443 128 P HA -0.165 nan 4.420 nan 0.000 0.216 128 P C 0.855 177.878 177.300 -0.461 0.000 1.150 128 P CA 1.403 64.227 63.100 -0.459 0.000 0.843 128 P CB -0.059 31.230 31.700 -0.685 0.000 0.787 129 F N -0.550 119.284 119.950 -0.192 0.000 2.206 129 F HA -0.068 4.459 4.527 0.001 0.000 0.298 129 F C 2.470 178.135 175.800 -0.226 0.000 1.090 129 F CA 1.046 58.909 58.000 -0.228 0.000 1.323 129 F CB -1.230 37.605 39.000 -0.276 0.000 1.028 129 F HN -0.057 nan 8.300 nan 0.000 0.492 130 E N 0.307 120.477 120.200 -0.050 0.000 2.047 130 E HA -0.146 4.204 4.350 0.001 0.000 0.191 130 E C 2.081 178.671 176.600 -0.018 0.000 0.987 130 E CA 2.054 58.444 56.400 -0.016 0.000 0.799 130 E CB -0.475 29.280 29.700 0.091 0.000 0.752 130 E HN 0.225 nan 8.360 nan 0.000 0.449 131 T N 1.040 115.568 114.554 -0.043 0.000 2.684 131 T HA -0.151 4.200 4.350 0.001 0.000 0.267 131 T C 1.839 176.505 174.700 -0.056 0.000 1.036 131 T CA 1.470 63.541 62.100 -0.048 0.000 1.148 131 T CB -0.315 68.510 68.868 -0.072 0.000 0.863 131 T HN 0.124 nan 8.240 nan 0.000 0.436 132 L N 0.267 121.446 121.223 -0.074 0.000 2.046 132 L HA -0.067 4.274 4.340 0.001 0.000 0.208 132 L C 2.546 179.382 176.870 -0.056 0.000 1.077 132 L CA 1.162 55.966 54.840 -0.060 0.000 0.747 132 L CB -0.623 41.404 42.059 -0.053 0.000 0.896 132 L HN 0.250 nan 8.230 nan 0.000 0.432 133 L N -0.454 120.723 121.223 -0.077 0.000 2.046 133 L HA -0.217 4.123 4.340 0.001 0.000 0.208 133 L C 2.917 179.761 176.870 -0.043 0.000 1.077 133 L CA 1.650 56.440 54.840 -0.084 0.000 0.747 133 L CB -0.629 41.355 42.059 -0.124 0.000 0.896 133 L HN 0.418 nan 8.230 nan 0.000 0.432 134 S N -0.626 115.057 115.700 -0.029 0.000 2.370 134 S HA -0.277 4.194 4.470 0.001 0.000 0.226 134 S C 1.784 176.374 174.600 -0.017 0.000 1.033 134 S CA 1.095 59.285 58.200 -0.016 0.000 1.011 134 S CB -0.535 62.660 63.200 -0.008 0.000 0.852 134 S HN 0.494 nan 8.310 nan 0.000 0.457 135 Q N 1.173 120.960 119.800 -0.021 0.000 2.500 135 Q HA 0.145 4.486 4.340 0.001 0.000 0.213 135 Q C 0.048 176.041 176.000 -0.012 0.000 0.974 135 Q CA 0.451 56.244 55.803 -0.017 0.000 0.918 135 Q CB -0.223 28.503 28.738 -0.021 0.000 0.980 135 Q HN 0.563 nan 8.270 nan 0.000 0.505 136 N N 0.470 119.161 118.700 -0.014 0.000 2.626 136 N HA 0.070 4.811 4.740 0.001 0.000 0.249 136 N C -1.269 174.237 175.510 -0.008 0.000 1.021 136 N CA -0.165 52.882 53.050 -0.005 0.000 0.886 136 N CB 0.476 38.964 38.487 0.002 0.000 1.149 136 N HN -0.028 nan 8.380 nan 0.000 0.517 137 Q N 2.192 121.990 119.800 -0.004 0.000 2.453 137 Q HA -0.187 4.154 4.340 0.001 0.000 0.294 137 Q C 0.693 176.684 176.000 -0.015 0.000 1.295 137 Q CA 0.900 56.698 55.803 -0.008 0.000 0.853 137 Q CB -1.747 26.986 28.738 -0.007 0.000 1.193 137 Q HN 0.998 nan 8.270 nan 0.000 0.461 138 G N -1.611 107.181 108.800 -0.013 0.000 2.258 138 G HA2 -0.141 3.820 3.960 0.001 0.000 0.274 138 G HA3 -0.141 3.820 3.960 0.001 0.000 0.274 138 G C 0.817 175.707 174.900 -0.016 0.000 1.021 138 G CA 0.886 45.978 45.100 -0.013 0.000 0.798 138 G HN 1.665 nan 8.290 nan 0.000 0.507 139 G N -1.189 107.598 108.800 -0.023 0.000 2.159 139 G HA2 -0.302 3.659 3.960 0.001 0.000 0.256 139 G HA3 -0.302 3.659 3.960 0.001 0.000 0.256 139 G C 0.984 175.867 174.900 -0.029 0.000 0.977 139 G CA 1.219 46.305 45.100 -0.024 0.000 0.652 139 G HN 0.845 nan 8.290 nan 0.000 0.531 140 K N -0.143 120.228 120.400 -0.048 0.000 2.444 140 K HA 0.498 4.818 4.320 0.001 0.000 0.193 140 K C 1.798 178.301 176.600 -0.162 0.000 1.024 140 K CA 0.808 57.047 56.287 -0.079 0.000 1.077 140 K CB 0.465 32.929 32.500 -0.059 0.000 0.833 140 K HN 0.577 nan 8.250 nan 0.000 0.517 141 A N 0.538 123.249 122.820 -0.181 0.000 3.324 141 A HA 0.603 4.923 4.320 0.001 0.000 0.196 141 A C -0.211 177.008 177.584 -0.609 0.000 1.506 141 A CA -0.291 51.530 52.037 -0.359 0.000 1.687 141 A CB -0.040 18.901 19.000 -0.098 0.000 1.570 141 A HN 0.006 nan 8.150 nan 0.000 0.533 142 F N -1.972 118.013 119.950 0.059 0.000 2.629 142 F HA 0.515 5.043 4.527 0.001 0.000 0.386 142 F C 1.197 177.043 175.800 0.076 0.000 1.135 142 F CA -0.349 57.712 58.000 0.101 0.000 1.116 142 F CB 0.769 39.772 39.000 0.004 0.000 1.426 142 F HN 0.321 nan 8.300 nan 0.000 0.501 143 I N 0.136 120.857 120.570 0.252 0.000 2.500 143 I HA 0.069 4.239 4.170 0.001 0.000 0.252 143 I C -0.077 176.055 176.117 0.025 0.000 1.142 143 I CA 1.185 62.494 61.300 0.016 0.000 1.451 143 I CB 0.124 38.084 38.000 -0.068 0.000 1.093 143 I HN 0.048 nan 8.210 nan 0.000 0.430 144 V N 1.470 121.417 119.914 0.055 0.000 2.482 144 V HA 0.732 4.853 4.120 0.001 0.000 0.295 144 V C 0.263 176.404 176.094 0.078 0.000 1.026 144 V CA -0.206 62.117 62.300 0.038 0.000 0.856 144 V CB 0.435 32.259 31.823 0.000 0.000 1.001 144 V HN 0.609 nan 8.190 nan 0.000 0.424 145 G N 4.871 113.721 108.800 0.082 0.000 2.693 145 G HA2 -0.174 3.786 3.960 0.001 0.000 0.226 145 G HA3 -0.174 3.786 3.960 0.001 0.000 0.226 145 G C 0.035 175.038 174.900 0.173 0.000 1.354 145 G CA 0.243 45.402 45.100 0.098 0.000 0.873 145 G HN 0.627 nan 8.290 nan 0.000 0.562 146 D N 0.693 121.191 120.400 0.163 0.000 2.346 146 D HA 0.111 4.752 4.640 0.001 0.000 0.206 146 D C 1.330 177.840 176.300 0.349 0.000 1.001 146 D CA 1.072 55.208 54.000 0.227 0.000 0.871 146 D CB 0.323 41.201 40.800 0.129 0.000 0.943 146 D HN 0.548 nan 8.370 nan 0.000 0.518 147 Q N 0.182 120.054 119.800 0.121 0.000 2.351 147 Q HA 0.455 4.796 4.340 0.001 0.000 0.273 147 Q C -0.365 175.202 176.000 -0.722 0.000 1.077 147 Q CA -0.901 54.770 55.803 -0.220 0.000 0.843 147 Q CB 2.967 31.632 28.738 -0.121 0.000 1.367 147 Q HN 0.073 nan 8.270 nan 0.000 0.449 148 I N 1.285 121.123 120.570 -1.219 0.000 2.696 148 I HA 0.070 4.240 4.170 0.001 0.000 0.284 148 I C -0.220 175.609 176.117 -0.480 0.000 1.129 148 I CA 0.495 61.082 61.300 -1.188 0.000 1.410 148 I CB 0.610 37.954 38.000 -1.092 0.000 1.399 148 I HN 0.748 nan 8.210 nan 0.000 0.579 149 S N 4.926 120.407 115.700 -0.365 0.000 2.704 149 S HA 0.344 4.815 4.470 0.001 0.000 0.296 149 S C 0.551 175.078 174.600 -0.121 0.000 1.138 149 S CA -0.662 57.425 58.200 -0.189 0.000 0.875 149 S CB 1.092 64.130 63.200 -0.270 0.000 1.151 149 S HN 0.671 nan 8.310 nan 0.000 0.500 150 F N 0.338 120.251 119.950 -0.063 0.000 2.192 150 F HA 0.092 4.619 4.527 0.001 0.000 0.301 150 F C 2.194 177.983 175.800 -0.019 0.000 1.079 150 F CA 1.060 59.052 58.000 -0.013 0.000 1.303 150 F CB -1.177 37.687 39.000 -0.227 0.000 1.024 150 F HN 0.643 nan 8.300 nan 0.000 0.494 151 A N 0.606 122.787 122.820 -1.065 0.000 1.969 151 A HA -0.151 4.170 4.320 0.001 0.000 0.218 151 A C 2.029 179.422 177.584 -0.318 0.000 1.169 151 A CA 1.731 53.319 52.037 -0.747 0.000 0.635 151 A CB -0.956 17.554 19.000 -0.817 0.000 0.810 151 A HN 0.504 nan 8.150 nan 0.000 0.445 152 D N -1.172 119.063 120.400 -0.276 0.000 2.117 152 D HA -0.145 4.496 4.640 0.001 0.000 0.198 152 D C 1.656 177.843 176.300 -0.187 0.000 0.982 152 D CA 1.419 55.321 54.000 -0.163 0.000 0.828 152 D CB -0.277 40.369 40.800 -0.257 0.000 0.967 152 D HN 0.602 nan 8.370 nan 0.000 0.464 153 Y N 1.348 121.579 120.300 -0.115 0.000 2.181 153 Y HA -0.112 4.438 4.550 0.001 0.000 0.288 153 Y C 2.240 178.078 175.900 -0.104 0.000 1.146 153 Y CA 0.904 58.935 58.100 -0.114 0.000 1.164 153 Y CB -0.647 37.726 38.460 -0.145 0.000 0.982 153 Y HN 0.020 nan 8.280 nan 0.000 0.515 154 N N -0.086 118.641 118.700 0.044 0.000 2.142 154 N HA -0.175 4.565 4.740 0.001 0.000 0.186 154 N C 1.867 177.334 175.510 -0.072 0.000 1.023 154 N CA 0.708 53.748 53.050 -0.018 0.000 0.852 154 N CB -0.150 38.323 38.487 -0.023 0.000 0.998 154 N HN 0.203 nan 8.380 nan 0.000 0.424 155 L N 1.234 122.385 121.223 -0.120 0.000 2.046 155 L HA -0.074 4.267 4.340 0.001 0.000 0.208 155 L C 2.094 178.909 176.870 -0.092 0.000 1.077 155 L CA 1.182 55.901 54.840 -0.202 0.000 0.747 155 L CB -0.855 41.051 42.059 -0.255 0.000 0.896 155 L HN 0.233 nan 8.230 nan 0.000 0.432 156 L N -0.118 121.107 121.223 0.003 0.000 1.989 156 L HA -0.244 4.096 4.340 0.001 0.000 0.211 156 L C 2.188 179.062 176.870 0.006 0.000 1.071 156 L CA 2.386 57.236 54.840 0.017 0.000 0.749 156 L CB -1.088 40.949 42.059 -0.036 0.000 0.890 156 L HN 0.495 nan 8.230 nan 0.000 0.431 157 D N -1.088 119.318 120.400 0.010 0.000 2.123 157 D HA -0.255 4.385 4.640 0.001 0.000 0.196 157 D C 2.161 178.450 176.300 -0.019 0.000 0.992 157 D CA 1.524 55.535 54.000 0.018 0.000 0.833 157 D CB -0.176 40.638 40.800 0.023 0.000 0.954 157 D HN 0.324 nan 8.370 nan 0.000 0.455 158 L N -0.047 121.145 121.223 -0.051 0.000 2.046 158 L HA -0.060 4.280 4.340 0.001 0.000 0.208 158 L C 2.072 178.961 176.870 0.032 0.000 1.077 158 L CA 1.467 56.277 54.840 -0.049 0.000 0.747 158 L CB -0.329 41.655 42.059 -0.126 0.000 0.896 158 L HN 0.189 nan 8.230 nan 0.000 0.432 159 L N -1.621 119.589 121.223 -0.022 0.000 2.109 159 L HA -0.167 4.174 4.340 0.001 0.000 0.207 159 L C 2.434 179.346 176.870 0.069 0.000 1.086 159 L CA 0.836 55.687 54.840 0.018 0.000 0.760 159 L CB -0.524 41.529 42.059 -0.009 0.000 0.910 159 L HN 0.256 nan 8.230 nan 0.000 0.437 160 L N 0.326 121.576 121.223 0.045 0.000 2.083 160 L HA -0.215 4.125 4.340 0.001 0.000 0.209 160 L C 2.539 179.433 176.870 0.039 0.000 1.083 160 L CA 1.463 56.334 54.840 0.053 0.000 0.752 160 L CB -0.483 41.612 42.059 0.060 0.000 0.899 160 L HN 0.367 nan 8.230 nan 0.000 0.433 161 I N -3.939 116.619 120.570 -0.020 0.000 2.617 161 I HA -0.178 3.992 4.170 0.001 0.000 0.256 161 I C 2.128 178.163 176.117 -0.137 0.000 1.167 161 I CA 1.203 62.434 61.300 -0.115 0.000 1.469 161 I CB -0.604 37.200 38.000 -0.328 0.000 1.098 161 I HN 0.161 nan 8.210 nan 0.000 0.436 162 H N 1.178 120.222 119.070 -0.045 0.000 2.462 162 H HA 0.006 4.562 4.556 0.001 0.000 0.292 162 H C 2.197 177.587 175.328 0.103 0.000 1.049 162 H CA 1.408 57.497 56.048 0.069 0.000 1.334 162 H CB 0.038 29.843 29.762 0.071 0.000 1.404 162 H HN 0.459 nan 8.280 nan 0.000 0.544 163 Q N -0.235 119.666 119.800 0.169 0.000 2.172 163 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 163 Q C 2.210 178.271 176.000 0.103 0.000 0.964 163 Q CA 1.147 57.028 55.803 0.129 0.000 0.855 163 Q CB 0.243 29.041 28.738 0.101 0.000 0.918 163 Q HN 0.333 nan 8.270 nan 0.000 0.444 164 V N 0.964 120.927 119.914 0.082 0.000 2.307 164 V HA -0.240 3.881 4.120 0.001 0.000 0.245 164 V C 2.156 178.307 176.094 0.094 0.000 1.045 164 V CA 1.337 63.680 62.300 0.072 0.000 1.024 164 V CB -0.435 31.419 31.823 0.052 0.000 0.651 164 V HN 0.284 nan 8.190 nan 0.000 0.449 165 L N 0.248 121.539 121.223 0.115 0.000 2.046 165 L HA 0.098 4.439 4.340 0.001 0.000 0.208 165 L C 1.128 178.094 176.870 0.159 0.000 1.077 165 L CA 2.067 56.999 54.840 0.153 0.000 0.747 165 L CB -0.257 41.908 42.059 0.176 0.000 0.896 165 L HN 0.280 nan 8.230 nan 0.000 0.432 166 A N -1.915 121.007 122.820 0.171 0.000 2.745 166 A HA 0.540 4.860 4.320 0.001 0.000 0.301 166 A C -2.001 175.667 177.584 0.140 0.000 1.188 166 A CA -0.848 51.286 52.037 0.161 0.000 0.746 166 A CB 0.377 19.501 19.000 0.207 0.000 1.207 166 A HN 0.086 nan 8.150 nan 0.000 0.432 167 P HA -0.137 nan 4.420 nan 0.000 0.216 167 P C 1.381 178.735 177.300 0.091 0.000 1.150 167 P CA 2.117 65.271 63.100 0.091 0.000 0.843 167 P CB 0.407 32.149 31.700 0.070 0.000 0.787 168 G N -1.075 107.779 108.800 0.090 0.000 3.523 168 G HA2 0.005 3.965 3.960 0.001 0.000 0.270 168 G HA3 0.005 3.965 3.960 0.001 0.000 0.270 168 G C 1.172 176.140 174.900 0.113 0.000 1.134 168 G CA 0.083 45.234 45.100 0.084 0.000 0.825 168 G HN 0.367 nan 8.290 nan 0.000 0.534 169 C N -1.222 118.169 119.300 0.151 0.000 2.432 169 C HA 0.206 4.666 4.460 0.001 0.000 0.282 169 C C 2.082 177.239 174.990 0.279 0.000 1.388 169 C CA 0.032 59.172 59.018 0.202 0.000 1.777 169 C CB -0.940 26.930 27.740 0.216 0.000 1.882 169 C HN 0.305 nan 8.230 nan 0.000 0.520 170 L N 0.937 122.301 121.223 0.236 0.000 2.628 170 L HA 0.150 4.491 4.340 0.001 0.000 0.229 170 L C 1.560 178.552 176.870 0.203 0.000 1.137 170 L CA 0.194 55.221 54.840 0.313 0.000 0.909 170 L CB -0.507 41.677 42.059 0.207 0.000 1.137 170 L HN 0.191 nan 8.230 nan 0.000 0.470 171 D N 0.974 121.433 120.400 0.098 0.000 2.178 171 D HA -0.157 4.483 4.640 0.001 0.000 0.201 171 D C 1.180 177.435 176.300 -0.075 0.000 0.980 171 D CA 1.341 55.351 54.000 0.016 0.000 0.842 171 D CB -0.058 40.743 40.800 0.003 0.000 0.948 171 D HN 0.397 nan 8.370 nan 0.000 0.472 172 N N -1.010 117.551 118.700 -0.231 0.000 2.276 172 N HA 0.091 4.832 4.740 0.001 0.000 0.212 172 N C -0.690 174.409 175.510 -0.685 0.000 1.127 172 N CA -0.173 52.609 53.050 -0.446 0.000 0.834 172 N CB 0.363 38.517 38.487 -0.555 0.000 1.014 172 N HN -0.030 nan 8.380 nan 0.000 0.491 173 F N -0.390 119.565 119.950 0.008 0.000 2.564 173 F HA 0.372 4.899 4.527 0.001 0.000 0.361 173 F C -1.983 173.822 175.800 0.009 0.000 1.161 173 F CA -2.301 55.703 58.000 0.006 0.000 1.198 173 F CB 1.752 40.760 39.000 0.013 0.000 1.424 173 F HN -0.118 nan 8.300 nan 0.000 0.517 174 P HA -0.132 nan 4.420 nan 0.000 0.215 174 P C 1.830 179.182 177.300 0.087 0.000 1.157 174 P CA 1.452 64.596 63.100 0.074 0.000 0.863 174 P CB 0.384 32.104 31.700 0.033 0.000 0.787 175 L N -1.776 119.501 121.223 0.090 0.000 2.141 175 L HA -0.115 4.225 4.340 0.001 0.000 0.209 175 L C 2.436 179.355 176.870 0.082 0.000 1.094 175 L CA 1.108 55.987 54.840 0.065 0.000 0.763 175 L CB -0.856 41.223 42.059 0.034 0.000 0.908 175 L HN -0.037 nan 8.230 nan 0.000 0.437 176 L N -0.903 120.378 121.223 0.095 0.000 2.109 176 L HA -0.115 4.226 4.340 0.001 0.000 0.207 176 L C 2.734 179.693 176.870 0.149 0.000 1.086 176 L CA 0.888 55.778 54.840 0.083 0.000 0.760 176 L CB -0.342 41.731 42.059 0.023 0.000 0.910 176 L HN 0.236 nan 8.230 nan 0.000 0.437 177 S N 0.429 116.212 115.700 0.138 0.000 2.368 177 S HA -0.173 4.298 4.470 0.001 0.000 0.225 177 S C 2.200 176.852 174.600 0.087 0.000 1.030 177 S CA 1.129 59.395 58.200 0.110 0.000 0.999 177 S CB -0.444 62.812 63.200 0.092 0.000 0.844 177 S HN 0.469 nan 8.310 nan 0.000 0.459 178 A N 0.913 123.783 122.820 0.082 0.000 1.898 178 A HA -0.079 4.242 4.320 0.001 0.000 0.216 178 A C 1.995 179.615 177.584 0.060 0.000 1.181 178 A CA 1.506 53.575 52.037 0.053 0.000 0.620 178 A CB -1.017 18.007 19.000 0.041 0.000 0.819 178 A HN 0.570 nan 8.150 nan 0.000 0.442 179 Y N 0.526 120.798 120.300 -0.047 0.000 2.145 179 Y HA -0.192 4.359 4.550 0.001 0.000 0.286 179 Y C 2.295 178.158 175.900 -0.062 0.000 1.145 179 Y CA 2.027 60.081 58.100 -0.076 0.000 1.148 179 Y CB -0.334 38.081 38.460 -0.075 0.000 0.981 179 Y HN 0.062 nan 8.280 nan 0.000 0.507 180 V N 0.574 120.526 119.914 0.063 0.000 2.295 180 V HA -0.351 3.769 4.120 0.001 0.000 0.246 180 V C 2.695 178.749 176.094 -0.067 0.000 1.049 180 V CA 1.934 64.223 62.300 -0.019 0.000 1.024 180 V CB -1.551 30.311 31.823 0.066 0.000 0.648 180 V HN 0.598 nan 8.190 nan 0.000 0.447 181 A N -0.238 122.565 122.820 -0.029 0.000 1.902 181 A HA -0.266 4.054 4.320 0.001 0.000 0.217 181 A C 2.381 179.926 177.584 -0.065 0.000 1.181 181 A CA 2.163 54.181 52.037 -0.032 0.000 0.623 181 A CB -0.561 18.433 19.000 -0.010 0.000 0.818 181 A HN 0.498 nan 8.150 nan 0.000 0.443 182 R N -0.978 119.461 120.500 -0.101 0.000 2.070 182 R HA -0.097 4.243 4.340 0.001 0.000 0.233 182 R C 1.887 178.093 176.300 -0.156 0.000 1.137 182 R CA 1.716 57.737 56.100 -0.131 0.000 0.945 182 R CB -0.391 29.806 30.300 -0.172 0.000 0.845 182 R HN 0.395 nan 8.270 nan 0.000 0.430 183 L N 0.322 121.393 121.223 -0.253 0.000 2.156 183 L HA -0.034 4.307 4.340 0.001 0.000 0.208 183 L C 2.299 179.097 176.870 -0.119 0.000 1.095 183 L CA 1.394 56.098 54.840 -0.226 0.000 0.770 183 L CB -0.244 41.564 42.059 -0.419 0.000 0.914 183 L HN 0.119 nan 8.230 nan 0.000 0.439 184 S N -0.511 115.130 115.700 -0.098 0.000 2.419 184 S HA -0.107 4.364 4.470 0.001 0.000 0.233 184 S C 2.056 176.644 174.600 -0.019 0.000 1.016 184 S CA 0.959 59.135 58.200 -0.039 0.000 0.974 184 S CB -0.297 62.887 63.200 -0.027 0.000 0.786 184 S HN 0.485 nan 8.310 nan 0.000 0.492 185 A N 1.264 124.066 122.820 -0.030 0.000 2.167 185 A HA 0.122 4.442 4.320 0.001 0.000 0.214 185 A C 0.990 178.574 177.584 -0.000 0.000 1.151 185 A CA 0.035 52.064 52.037 -0.013 0.000 0.735 185 A CB -0.151 18.836 19.000 -0.021 0.000 0.802 185 A HN 0.347 nan 8.150 nan 0.000 0.467 186 R N 0.345 120.846 120.500 0.001 0.000 2.504 186 R HA 0.074 4.415 4.340 0.001 0.000 0.291 186 R C -1.755 174.567 176.300 0.037 0.000 0.974 186 R CA -0.967 55.147 56.100 0.023 0.000 1.077 186 R CB 0.093 30.413 30.300 0.034 0.000 0.926 186 R HN 0.151 nan 8.270 nan 0.000 0.407 187 P HA -0.242 nan 4.420 nan 0.000 0.216 187 P C 0.400 177.735 177.300 0.058 0.000 1.157 187 P CA 1.607 64.732 63.100 0.042 0.000 0.880 187 P CB 0.231 31.954 31.700 0.038 0.000 0.791 188 K N -1.558 118.884 120.400 0.070 0.000 2.305 188 K HA 0.063 4.383 4.320 0.001 0.000 0.199 188 K C 2.021 178.699 176.600 0.130 0.000 1.047 188 K CA 0.603 56.946 56.287 0.094 0.000 0.976 188 K CB -0.236 32.315 32.500 0.084 0.000 0.765 188 K HN 0.159 nan 8.250 nan 0.000 0.474 189 I N 0.907 121.546 120.570 0.114 0.000 2.235 189 I HA -0.227 3.943 4.170 0.001 0.000 0.241 189 I C 2.403 178.596 176.117 0.126 0.000 1.085 189 I CA 0.925 62.310 61.300 0.142 0.000 1.378 189 I CB -0.115 37.945 38.000 0.099 0.000 1.076 189 I HN 0.062 nan 8.210 nan 0.000 0.415 190 K N 1.421 121.862 120.400 0.068 0.000 2.089 190 K HA -0.282 4.039 4.320 0.001 0.000 0.210 190 K C 2.101 178.723 176.600 0.037 0.000 1.048 190 K CA 1.962 58.271 56.287 0.037 0.000 0.926 190 K CB -0.158 32.358 32.500 0.027 0.000 0.714 190 K HN 0.339 nan 8.250 nan 0.000 0.448 191 A N 0.525 123.385 122.820 0.066 0.000 1.902 191 A HA -0.156 4.165 4.320 0.001 0.000 0.217 191 A C 2.002 179.631 177.584 0.075 0.000 1.181 191 A CA 1.401 53.477 52.037 0.065 0.000 0.623 191 A CB -0.805 18.244 19.000 0.082 0.000 0.818 191 A HN 0.541 nan 8.150 nan 0.000 0.443 192 F N 0.692 120.644 119.950 0.002 0.000 2.134 192 F HA -0.101 4.426 4.527 0.001 0.000 0.299 192 F C 1.790 177.534 175.800 -0.094 0.000 1.097 192 F CA 1.588 59.591 58.000 0.004 0.000 1.264 192 F CB -0.266 38.749 39.000 0.025 0.000 1.001 192 F HN 0.123 nan 8.300 nan 0.000 0.479 193 L N -0.700 120.354 121.223 -0.281 0.000 2.275 193 L HA -0.135 4.205 4.340 0.001 0.000 0.215 193 L C 2.011 178.741 176.870 -0.233 0.000 1.119 193 L CA 1.067 55.594 54.840 -0.522 0.000 0.790 193 L CB -0.642 41.273 42.059 -0.240 0.000 0.919 193 L HN 0.069 nan 8.230 nan 0.000 0.443 194 S N -0.892 114.734 115.700 -0.123 0.000 2.575 194 S HA 0.025 4.496 4.470 0.001 0.000 0.215 194 S C 0.937 175.507 174.600 -0.051 0.000 0.966 194 S CA -0.091 58.081 58.200 -0.047 0.000 0.911 194 S CB 0.055 63.242 63.200 -0.021 0.000 0.780 194 S HN 0.496 nan 8.310 nan 0.000 0.514 195 S N 2.780 118.416 115.700 -0.107 0.000 2.562 195 S HA 0.166 4.636 4.470 0.001 0.000 0.281 195 S C -1.354 173.214 174.600 -0.054 0.000 1.333 195 S CA -1.002 57.152 58.200 -0.077 0.000 1.052 195 S CB 0.765 63.905 63.200 -0.099 0.000 0.884 195 S HN 0.066 nan 8.310 nan 0.000 0.506 196 P HA -0.188 nan 4.420 nan 0.000 0.216 196 P C 1.119 178.404 177.300 -0.024 0.000 1.150 196 P CA 1.401 64.487 63.100 -0.023 0.000 0.843 196 P CB 0.070 31.761 31.700 -0.015 0.000 0.787 197 E N -0.996 119.196 120.200 -0.013 0.000 2.070 197 E HA -0.252 4.099 4.350 0.001 0.000 0.197 197 E C 2.277 178.877 176.600 0.000 0.000 1.004 197 E CA 1.392 57.803 56.400 0.018 0.000 0.805 197 E CB -0.630 29.111 29.700 0.069 0.000 0.744 197 E HN 0.441 nan 8.360 nan 0.000 0.451 198 H N 0.109 119.069 119.070 -0.183 0.000 2.357 198 H HA -0.043 4.513 4.556 0.001 0.000 0.301 198 H C 1.942 177.189 175.328 -0.135 0.000 1.082 198 H CA 1.406 57.301 56.048 -0.256 0.000 1.342 198 H CB -0.001 29.327 29.762 -0.723 0.000 1.389 198 H HN -0.065 nan 8.280 nan 0.000 0.511 199 V N 0.745 120.575 119.914 -0.140 0.000 2.548 199 V HA -0.197 3.924 4.120 0.001 0.000 0.249 199 V C 1.485 177.505 176.094 -0.122 0.000 1.055 199 V CA 2.134 64.360 62.300 -0.124 0.000 1.065 199 V CB -0.442 31.369 31.823 -0.021 0.000 0.681 199 V HN 0.564 nan 8.190 nan 0.000 0.462 200 N N -0.639 118.010 118.700 -0.086 0.000 2.463 200 N HA 0.001 4.742 4.740 0.001 0.000 0.181 200 N C 1.005 176.479 175.510 -0.059 0.000 1.078 200 N CA -0.161 52.856 53.050 -0.056 0.000 0.902 200 N CB 0.167 38.638 38.487 -0.028 0.000 0.970 200 N HN 0.304 nan 8.380 nan 0.000 0.451 201 R N 2.398 122.845 120.500 -0.089 0.000 2.298 201 R HA 0.172 4.512 4.340 0.001 0.000 0.310 201 R C -2.399 173.856 176.300 -0.076 0.000 1.068 201 R CA -1.646 54.421 56.100 -0.055 0.000 0.957 201 R CB 0.661 30.940 30.300 -0.034 0.000 1.003 201 R HN -0.030 nan 8.270 nan 0.000 0.454 202 P HA -0.028 nan 4.420 nan 0.000 0.271 202 P C 0.475 177.767 177.300 -0.014 0.000 1.218 202 P CA 0.110 63.187 63.100 -0.040 0.000 0.780 202 P CB 0.833 32.512 31.700 -0.036 0.000 0.901 203 I N 1.333 121.894 120.570 -0.015 0.000 2.202 203 I HA -0.205 3.966 4.170 0.001 0.000 0.242 203 I C 0.881 177.044 176.117 0.077 0.000 1.091 203 I CA 1.603 62.924 61.300 0.034 0.000 1.368 203 I CB -0.356 37.666 38.000 0.037 0.000 1.058 203 I HN 0.459 nan 8.210 nan 0.000 0.410 204 N N -0.816 117.893 118.700 0.015 0.000 2.381 204 N HA 0.338 5.079 4.740 0.001 0.000 0.294 204 N C 0.650 176.154 175.510 -0.011 0.000 1.216 204 N CA -0.101 52.956 53.050 0.012 0.000 0.803 204 N CB 1.493 39.849 38.487 -0.218 0.000 1.372 204 N HN -0.042 nan 8.380 nan 0.000 0.500 205 G N -0.312 108.542 108.800 0.090 0.000 2.511 205 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 205 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 205 G C 0.612 175.503 174.900 -0.015 0.000 1.133 205 G CA 0.442 45.562 45.100 0.034 0.000 0.792 205 G HN 0.815 nan 8.290 nan 0.000 0.539 206 N N -0.885 117.772 118.700 -0.070 0.000 2.314 206 N HA 0.296 5.036 4.740 0.001 0.000 0.200 206 N C 1.527 176.927 175.510 -0.182 0.000 1.135 206 N CA 0.546 53.524 53.050 -0.120 0.000 0.835 206 N CB 0.213 38.605 38.487 -0.159 0.000 0.989 206 N HN 0.226 nan 8.380 nan 0.000 0.478 207 G N 0.585 109.277 108.800 -0.179 0.000 2.234 207 G HA2 -0.341 3.620 3.960 0.001 0.000 0.260 207 G HA3 -0.341 3.620 3.960 0.001 0.000 0.260 207 G C -0.048 174.691 174.900 -0.268 0.000 0.987 207 G CA 0.346 45.338 45.100 -0.180 0.000 0.625 207 G HN 0.442 nan 8.290 nan 0.000 0.532 208 K N 0.865 121.021 120.400 -0.407 0.000 2.118 208 K HA 0.644 4.964 4.320 0.001 0.000 0.264 208 K C 0.611 176.929 176.600 -0.471 0.000 1.000 208 K CA 0.093 56.012 56.287 -0.613 0.000 0.929 208 K CB 0.817 32.737 32.500 -0.967 0.000 1.021 208 K HN 0.709 nan 8.250 nan 0.000 0.463 209 Q N 0.000 119.545 119.800 -0.426 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.710 55.803 -0.155 0.000 1.022 209 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481