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 2qyq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVDLSKWSG PLSLQEVDEQ PQHPLHVTYA GAAVDELGKV LTPTQVKNRP DATA SEQUENCE TSISWDGLDS GKLYTLVLTD PDAPSRKDPK YREWHHFLVV NMKGNDISSG DATA SEQUENCE TVLSDYVGSG PPKGTGLHRY VWLVYEQDRP LKCDEPILSN RSGDHRGKFK DATA SEQUENCE VASFRKKYEL RAPVAGTCYQ AEWDDYVPKL YEQLSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 P HA 0.502 nan 4.420 nan 0.000 0.281 2 P C -1.220 176.130 177.300 0.083 0.000 1.252 2 P CA -0.421 62.717 63.100 0.064 0.000 0.778 2 P CB 0.977 32.709 31.700 0.052 0.000 0.895 3 V N 2.985 122.957 119.914 0.096 0.000 2.326 3 V HA 0.087 4.275 4.120 0.114 0.000 0.281 3 V C 0.141 176.301 176.094 0.109 0.000 1.015 3 V CA -0.592 61.776 62.300 0.113 0.000 0.823 3 V CB 1.185 33.092 31.823 0.141 0.000 1.009 3 V HN 0.572 nan 8.190 nan 0.000 0.436 4 D N 4.360 124.821 120.400 0.102 0.000 2.398 4 D HA 0.117 4.826 4.640 0.114 0.000 0.250 4 D C 1.003 177.379 176.300 0.126 0.000 1.287 4 D CA 0.218 54.276 54.000 0.097 0.000 0.992 4 D CB 0.726 41.576 40.800 0.082 0.000 1.071 4 D HN 0.499 nan 8.370 nan 0.000 0.514 5 L N 2.343 123.642 121.223 0.126 0.000 2.622 5 L HA -0.115 4.293 4.340 0.114 0.000 0.233 5 L C 2.222 179.193 176.870 0.167 0.000 1.156 5 L CA 0.438 55.377 54.840 0.165 0.000 0.866 5 L CB -0.265 41.842 42.059 0.080 0.000 0.980 5 L HN 0.356 nan 8.230 nan 0.000 0.448 6 S N -1.037 114.735 115.700 0.121 0.000 2.474 6 S HA -0.107 4.432 4.470 0.114 0.000 0.235 6 S C 1.650 176.331 174.600 0.135 0.000 0.997 6 S CA 0.535 58.801 58.200 0.109 0.000 0.949 6 S CB -0.120 63.125 63.200 0.074 0.000 0.766 6 S HN 0.272 nan 8.310 nan 0.000 0.517 7 K N 0.534 121.023 120.400 0.149 0.000 2.444 7 K HA 0.118 4.507 4.320 0.114 0.000 0.193 7 K C 1.247 177.944 176.600 0.162 0.000 1.024 7 K CA -0.210 56.155 56.287 0.131 0.000 1.077 7 K CB -0.558 31.999 32.500 0.096 0.000 0.833 7 K HN 0.611 nan 8.250 nan 0.000 0.517 8 W N 1.794 123.113 121.300 0.032 0.000 2.304 8 W HA -0.215 4.517 4.660 0.120 0.000 0.315 8 W C 0.708 177.242 176.519 0.025 0.000 1.233 8 W CA 1.524 58.888 57.345 0.031 0.000 1.261 8 W CB 0.057 29.533 29.460 0.027 0.000 1.150 8 W HN -0.019 nan 8.180 nan 0.000 0.494 9 S N -0.107 115.727 115.700 0.224 0.000 2.577 9 S HA 0.185 4.724 4.470 0.114 0.000 0.219 9 S C 0.950 175.583 174.600 0.055 0.000 0.962 9 S CA 0.201 58.474 58.200 0.121 0.000 0.921 9 S CB 0.082 63.378 63.200 0.160 0.000 0.789 9 S HN 0.288 nan 8.310 nan 0.000 0.497 10 G N 2.915 111.742 108.800 0.044 0.000 2.679 10 G HA2 0.127 4.155 3.960 0.114 0.000 0.202 10 G HA3 0.127 4.155 3.960 0.114 0.000 0.202 10 G C -1.185 173.711 174.900 -0.008 0.000 1.566 10 G CA -0.342 44.772 45.100 0.023 0.000 1.074 10 G HN 0.180 nan 8.290 nan 0.000 0.564 11 P HA -0.055 nan 4.420 nan 0.000 0.219 11 P C 1.894 179.165 177.300 -0.049 0.000 1.146 11 P CA 0.911 63.998 63.100 -0.022 0.000 0.808 11 P CB 0.058 31.751 31.700 -0.011 0.000 0.779 12 L N -0.756 120.423 121.223 -0.074 0.000 2.291 12 L HA -0.026 4.382 4.340 0.114 0.000 0.214 12 L C 0.891 177.658 176.870 -0.172 0.000 1.120 12 L CA 0.609 55.372 54.840 -0.129 0.000 0.799 12 L CB -0.933 41.023 42.059 -0.173 0.000 0.925 12 L HN -0.086 nan 8.230 nan 0.000 0.446 13 S N -0.262 115.353 115.700 -0.142 0.000 3.614 13 S HA -0.183 4.355 4.470 0.114 0.000 0.360 13 S C 1.083 175.565 174.600 -0.196 0.000 1.023 13 S CA 0.274 58.400 58.200 -0.122 0.000 1.114 13 S CB -1.750 61.403 63.200 -0.079 0.000 0.907 13 S HN 0.363 nan 8.310 nan 0.000 0.470 14 L N 0.735 121.718 121.223 -0.400 0.000 2.376 14 L HA -0.149 4.259 4.340 0.114 0.000 0.219 14 L C 2.830 179.553 176.870 -0.245 0.000 1.133 14 L CA 1.343 55.789 54.840 -0.657 0.000 0.816 14 L CB -0.411 40.617 42.059 -1.719 0.000 0.933 14 L HN 0.583 nan 8.230 nan 0.000 0.449 15 Q N 0.946 120.749 119.800 0.005 0.000 2.297 15 Q HA -0.247 4.161 4.340 0.114 0.000 0.208 15 Q C 1.291 177.357 176.000 0.109 0.000 0.981 15 Q CA 1.518 57.441 55.803 0.202 0.000 0.876 15 Q CB -0.440 28.415 28.738 0.195 0.000 0.921 15 Q HN 0.575 nan 8.270 nan 0.000 0.446 16 E N 0.276 120.492 120.200 0.027 0.000 2.267 16 E HA -0.100 4.319 4.350 0.114 0.000 0.197 16 E C 1.808 178.434 176.600 0.043 0.000 0.998 16 E CA 1.311 57.721 56.400 0.017 0.000 0.830 16 E CB 0.211 29.896 29.700 -0.026 0.000 0.751 16 E HN 0.265 nan 8.360 nan 0.000 0.491 17 V N -0.139 119.818 119.914 0.072 0.000 2.602 17 V HA 0.064 4.253 4.120 0.114 0.000 0.235 17 V C 0.588 176.807 176.094 0.208 0.000 1.087 17 V CA 0.648 63.022 62.300 0.123 0.000 1.117 17 V CB 0.309 32.196 31.823 0.107 0.000 0.820 17 V HN 0.109 nan 8.190 nan 0.000 0.490 18 D N -1.716 118.872 120.400 0.314 0.000 2.665 18 D HA 0.260 4.968 4.640 0.114 0.000 0.287 18 D C -1.078 175.460 176.300 0.397 0.000 1.266 18 D CA -0.600 53.595 54.000 0.325 0.000 0.830 18 D CB 1.520 42.533 40.800 0.355 0.000 1.356 18 D HN 0.234 nan 8.370 nan 0.000 0.437 19 E N 0.428 120.756 120.200 0.214 0.000 2.415 19 E HA 0.020 4.438 4.350 0.114 0.000 0.262 19 E C 0.015 176.477 176.600 -0.231 0.000 1.038 19 E CA 0.058 56.507 56.400 0.081 0.000 0.921 19 E CB 0.490 30.200 29.700 0.018 0.000 0.950 19 E HN 0.216 nan 8.360 nan 0.000 0.438 20 Q N 3.054 122.552 119.800 -0.504 0.000 2.308 20 Q HA -0.019 4.389 4.340 0.114 0.000 0.313 20 Q C -2.163 173.351 176.000 -0.811 0.000 1.075 20 Q CA -1.049 54.050 55.803 -1.173 0.000 0.995 20 Q CB 0.362 28.767 28.738 -0.555 0.000 1.107 20 Q HN 0.126 nan 8.270 nan 0.000 0.380 21 P HA -0.015 nan 4.420 nan 0.000 0.272 21 P C -0.279 176.767 177.300 -0.423 0.000 1.240 21 P CA -0.028 62.724 63.100 -0.581 0.000 0.791 21 P CB 0.617 31.985 31.700 -0.554 0.000 0.978 22 Q N -0.490 119.084 119.800 -0.377 0.000 2.119 22 Q HA -0.120 4.288 4.340 0.114 0.000 0.201 22 Q C -0.025 175.606 176.000 -0.616 0.000 0.972 22 Q CA 1.456 56.956 55.803 -0.505 0.000 0.847 22 Q CB -0.155 28.229 28.738 -0.591 0.000 0.903 22 Q HN 0.618 nan 8.270 nan 0.000 0.433 23 H N -1.067 117.957 119.070 -0.077 0.000 2.851 23 H HA 0.285 4.861 4.556 0.033 0.000 0.372 23 H C -2.533 172.790 175.328 -0.009 0.000 1.158 23 H CA -2.586 53.463 56.048 0.001 0.000 1.159 23 H CB 1.687 31.515 29.762 0.110 0.000 1.757 23 H HN -0.063 nan 8.280 nan 0.000 0.546 24 P HA -0.007 nan 4.420 nan 0.000 0.271 24 P C -0.696 176.717 177.300 0.188 0.000 1.220 24 P CA -0.388 62.812 63.100 0.167 0.000 0.768 24 P CB 1.020 32.823 31.700 0.172 0.000 0.848 25 L N 4.626 125.941 121.223 0.154 0.000 2.260 25 L HA 0.302 4.710 4.340 0.114 0.000 0.289 25 L C 0.164 177.112 176.870 0.131 0.000 1.057 25 L CA -0.611 54.310 54.840 0.135 0.000 0.811 25 L CB -0.210 41.875 42.059 0.042 0.000 1.184 25 L HN 0.376 nan 8.230 nan 0.000 0.429 26 H N 3.517 122.626 119.070 0.065 0.000 2.722 26 H HA 0.543 5.165 4.556 0.109 0.000 0.328 26 H C -1.091 174.178 175.328 -0.099 0.000 1.067 26 H CA -0.026 56.024 56.048 0.003 0.000 1.447 26 H CB 0.835 30.596 29.762 -0.001 0.000 1.469 26 H HN 0.424 nan 8.280 nan 0.000 0.544 27 V N 5.451 124.995 119.914 -0.616 0.000 2.483 27 V HA 0.263 4.452 4.120 0.114 0.000 0.297 27 V C -0.252 175.456 176.094 -0.643 0.000 1.027 27 V CA -0.803 61.129 62.300 -0.614 0.000 0.855 27 V CB 1.854 33.271 31.823 -0.677 0.000 0.995 27 V HN 0.892 nan 8.190 nan 0.000 0.424 28 T N 4.719 118.972 114.554 -0.503 0.000 2.797 28 T HA 0.690 5.108 4.350 0.114 0.000 0.279 28 T C -0.803 173.602 174.700 -0.491 0.000 0.991 28 T CA -0.192 61.712 62.100 -0.325 0.000 0.979 28 T CB 0.895 69.707 68.868 -0.093 0.000 0.943 28 T HN 0.421 nan 8.240 nan 0.000 0.444 29 Y N 0.364 120.564 120.300 -0.167 0.000 2.545 29 Y HA 0.550 5.168 4.550 0.114 0.000 0.324 29 Y C 1.745 177.569 175.900 -0.126 0.000 1.220 29 Y CA -1.162 56.841 58.100 -0.163 0.000 1.290 29 Y CB 0.386 38.736 38.460 -0.183 0.000 1.355 29 Y HN 0.695 nan 8.280 nan 0.000 0.516 30 A N 0.694 123.547 122.820 0.055 0.000 1.940 30 A HA -0.141 4.248 4.320 0.114 0.000 0.221 30 A C 1.717 179.295 177.584 -0.010 0.000 1.190 30 A CA 2.397 54.429 52.037 -0.009 0.000 0.647 30 A CB -1.260 17.719 19.000 -0.034 0.000 0.821 30 A HN 1.025 nan 8.150 nan 0.000 0.457 31 G N -2.893 105.903 108.800 -0.005 0.000 4.658 31 G HA2 0.615 4.644 3.960 0.114 0.000 0.279 31 G HA3 0.615 4.644 3.960 0.114 0.000 0.279 31 G C -0.204 174.682 174.900 -0.023 0.000 0.997 31 G CA 0.954 46.039 45.100 -0.025 0.000 0.765 31 G HN 1.235 nan 8.290 nan 0.000 0.442 32 A N -0.785 122.046 122.820 0.018 0.000 2.564 32 A HA 1.001 5.389 4.320 0.114 0.000 0.291 32 A C -1.410 176.227 177.584 0.088 0.000 1.102 32 A CA -0.115 51.934 52.037 0.019 0.000 0.660 32 A CB 1.102 20.057 19.000 -0.074 0.000 1.283 32 A HN 1.715 nan 8.150 nan 0.000 0.430 33 A N -0.431 122.425 122.820 0.060 0.000 2.566 33 A HA 0.628 5.017 4.320 0.114 0.000 0.297 33 A C -1.298 176.284 177.584 -0.004 0.000 1.059 33 A CA -0.333 51.708 52.037 0.007 0.000 0.691 33 A CB 1.177 20.169 19.000 -0.014 0.000 1.282 33 A HN 1.672 nan 8.150 nan 0.000 0.401 34 V N 2.916 122.795 119.914 -0.058 0.000 2.339 34 V HA 0.334 4.522 4.120 0.114 0.000 0.261 34 V C -0.200 175.849 176.094 -0.075 0.000 1.058 34 V CA 0.407 62.716 62.300 0.014 0.000 0.897 34 V CB 0.327 32.233 31.823 0.139 0.000 1.052 34 V HN 0.931 nan 8.190 nan 0.000 0.480 35 D N 2.048 122.472 120.400 0.041 0.000 2.556 35 D HA 0.134 4.843 4.640 0.114 0.000 0.237 35 D C 0.234 176.612 176.300 0.130 0.000 1.296 35 D CA -0.230 53.845 54.000 0.125 0.000 0.807 35 D CB 0.466 41.383 40.800 0.196 0.000 1.084 35 D HN 0.711 nan 8.370 nan 0.000 0.510 36 E N -0.306 119.967 120.200 0.121 0.000 2.390 36 E HA 0.400 4.818 4.350 0.114 0.000 0.277 36 E C -1.199 175.486 176.600 0.140 0.000 0.939 36 E CA -1.294 55.181 56.400 0.124 0.000 0.769 36 E CB 1.577 31.338 29.700 0.101 0.000 1.251 36 E HN -0.074 nan 8.360 nan 0.000 0.450 37 L N 2.270 123.579 121.223 0.143 0.000 2.534 37 L HA 0.313 4.722 4.340 0.114 0.000 0.271 37 L C 1.158 178.091 176.870 0.105 0.000 1.178 37 L CA 2.177 57.104 54.840 0.144 0.000 0.907 37 L CB 0.035 42.188 42.059 0.157 0.000 1.164 37 L HN 0.974 nan 8.230 nan 0.000 0.482 38 G N 2.844 111.707 108.800 0.104 0.000 2.141 38 G HA2 -0.315 3.713 3.960 0.114 0.000 0.242 38 G HA3 -0.315 3.713 3.960 0.114 0.000 0.242 38 G C 0.543 175.514 174.900 0.118 0.000 0.982 38 G CA 0.276 45.423 45.100 0.079 0.000 0.662 38 G HN 0.710 nan 8.290 nan 0.000 0.527 39 K N 0.767 121.259 120.400 0.154 0.000 2.491 39 K HA 0.304 4.692 4.320 0.114 0.000 0.279 39 K C 0.849 177.553 176.600 0.174 0.000 1.026 39 K CA -0.190 56.184 56.287 0.145 0.000 1.070 39 K CB 0.337 32.921 32.500 0.140 0.000 0.887 39 K HN 0.072 nan 8.250 nan 0.000 0.481 40 V N 7.086 127.075 119.914 0.125 0.000 2.446 40 V HA 0.086 4.274 4.120 0.114 0.000 0.276 40 V C 0.459 176.606 176.094 0.088 0.000 1.030 40 V CA 0.130 62.502 62.300 0.121 0.000 1.033 40 V CB -0.058 31.816 31.823 0.085 0.000 0.993 40 V HN 0.606 nan 8.190 nan 0.000 0.477 41 L N 4.265 125.549 121.223 0.103 0.000 2.301 41 L HA 0.688 5.096 4.340 0.114 0.000 0.264 41 L C 0.437 177.286 176.870 -0.034 0.000 1.016 41 L CA -0.706 54.117 54.840 -0.027 0.000 0.821 41 L CB 2.566 44.509 42.059 -0.193 0.000 1.346 41 L HN 0.666 nan 8.230 nan 0.000 0.429 42 T N -3.370 111.115 114.554 -0.116 0.000 2.928 42 T HA 0.349 4.767 4.350 0.114 0.000 0.284 42 T C -2.155 172.431 174.700 -0.191 0.000 1.008 42 T CA -1.899 60.130 62.100 -0.118 0.000 1.057 42 T CB 1.801 70.600 68.868 -0.115 0.000 1.018 42 T HN 0.268 nan 8.240 nan 0.000 0.493 43 P HA -0.095 nan 4.420 nan 0.000 0.216 43 P C 1.667 178.822 177.300 -0.243 0.000 1.153 43 P CA 1.227 64.233 63.100 -0.156 0.000 0.858 43 P CB -0.280 31.385 31.700 -0.058 0.000 0.789 44 T N -0.307 114.102 114.554 -0.242 0.000 2.635 44 T HA -0.250 4.168 4.350 0.114 0.000 0.267 44 T C 1.855 176.332 174.700 -0.372 0.000 1.040 44 T CA 1.557 63.449 62.100 -0.347 0.000 1.156 44 T CB -0.825 67.918 68.868 -0.208 0.000 0.863 44 T HN 0.315 nan 8.240 nan 0.000 0.430 45 Q N 0.254 119.860 119.800 -0.323 0.000 2.135 45 Q HA -0.082 4.326 4.340 0.114 0.000 0.204 45 Q C 2.175 177.846 176.000 -0.550 0.000 0.981 45 Q CA 1.436 57.018 55.803 -0.368 0.000 0.856 45 Q CB -0.198 28.333 28.738 -0.346 0.000 0.902 45 Q HN 0.601 nan 8.270 nan 0.000 0.425 46 V N -1.732 117.817 119.914 -0.609 0.000 3.177 46 V HA 0.103 4.291 4.120 0.114 0.000 0.342 46 V C 1.438 177.407 176.094 -0.208 0.000 1.379 46 V CA 0.071 61.975 62.300 -0.660 0.000 1.191 46 V CB -0.260 31.081 31.823 -0.804 0.000 1.167 46 V HN 0.242 nan 8.190 nan 0.000 0.471 47 K N 0.735 120.939 120.400 -0.327 0.000 2.209 47 K HA -0.009 4.379 4.320 0.114 0.000 0.204 47 K C 0.610 177.208 176.600 -0.003 0.000 1.048 47 K CA 1.224 57.299 56.287 -0.353 0.000 0.940 47 K CB -0.194 31.664 32.500 -1.069 0.000 0.729 47 K HN 0.587 nan 8.250 nan 0.000 0.451 48 N N 1.222 119.891 118.700 -0.051 0.000 2.443 48 N HA 0.189 4.998 4.740 0.114 0.000 0.293 48 N C -0.746 174.510 175.510 -0.424 0.000 1.159 48 N CA -0.685 52.289 53.050 -0.126 0.000 0.904 48 N CB 1.327 39.736 38.487 -0.131 0.000 1.214 48 N HN 0.038 nan 8.380 nan 0.000 0.513 49 R N 0.818 120.730 120.500 -0.981 0.000 2.678 49 R HA 0.021 4.429 4.340 0.114 0.000 0.264 49 R C -2.006 174.005 176.300 -0.482 0.000 0.995 49 R CA -0.565 54.867 56.100 -1.114 0.000 1.098 49 R CB -0.451 29.397 30.300 -0.753 0.000 0.949 49 R HN 0.327 nan 8.270 nan 0.000 0.422 50 P HA -0.061 nan 4.420 nan 0.000 0.266 50 P C 0.639 177.714 177.300 -0.376 0.000 1.195 50 P CA 0.298 62.999 63.100 -0.665 0.000 0.768 50 P CB 0.537 31.739 31.700 -0.830 0.000 0.838 51 T N -1.739 112.632 114.554 -0.305 0.000 3.055 51 T HA 0.084 4.502 4.350 0.114 0.000 0.265 51 T C 0.634 175.237 174.700 -0.161 0.000 1.111 51 T CA 0.453 62.443 62.100 -0.183 0.000 1.118 51 T CB -0.054 68.737 68.868 -0.128 0.000 0.909 51 T HN 0.439 nan 8.240 nan 0.000 0.501 52 S N 0.224 115.798 115.700 -0.211 0.000 2.542 52 S HA 0.613 5.151 4.470 0.114 0.000 0.276 52 S C -1.533 172.950 174.600 -0.195 0.000 1.148 52 S CA -1.140 56.970 58.200 -0.150 0.000 0.886 52 S CB 1.043 64.190 63.200 -0.088 0.000 1.109 52 S HN 0.626 nan 8.310 nan 0.000 0.458 53 I N 1.341 121.837 120.570 -0.122 0.000 2.730 53 I HA 0.958 5.197 4.170 0.114 0.000 0.298 53 I C -0.660 175.493 176.117 0.059 0.000 1.089 53 I CA -0.620 60.635 61.300 -0.075 0.000 1.041 53 I CB 2.276 40.197 38.000 -0.133 0.000 1.235 53 I HN 0.670 nan 8.210 nan 0.000 0.423 54 S N 3.191 118.981 115.700 0.150 0.000 2.570 54 S HA 0.839 5.378 4.470 0.114 0.000 0.270 54 S C -1.664 173.114 174.600 0.297 0.000 1.149 54 S CA -0.712 57.539 58.200 0.084 0.000 0.837 54 S CB 1.355 64.511 63.200 -0.072 0.000 1.124 54 S HN 1.167 nan 8.310 nan 0.000 0.465 55 W N 0.024 121.263 121.300 -0.101 0.000 3.296 55 W HA 0.662 5.372 4.660 0.084 0.000 0.314 55 W C -1.783 174.639 176.519 -0.163 0.000 1.238 55 W CA -0.777 56.510 57.345 -0.096 0.000 1.193 55 W CB 0.379 29.795 29.460 -0.073 0.000 1.383 55 W HN 0.457 nan 8.180 nan 0.000 0.545 56 D N 1.662 121.999 120.400 -0.105 0.000 2.383 56 D HA 0.391 5.099 4.640 0.114 0.000 0.252 56 D C 1.164 177.192 176.300 -0.454 0.000 1.166 56 D CA 1.905 55.735 54.000 -0.283 0.000 0.879 56 D CB 1.212 41.888 40.800 -0.208 0.000 1.164 56 D HN 1.049 nan 8.370 nan 0.000 0.462 57 G N 1.686 110.281 108.800 -0.341 0.000 2.195 57 G HA2 -0.262 3.767 3.960 0.114 0.000 0.224 57 G HA3 -0.262 3.767 3.960 0.114 0.000 0.224 57 G C 0.350 175.132 174.900 -0.196 0.000 0.990 57 G CA 0.063 45.047 45.100 -0.194 0.000 0.639 57 G HN 0.543 nan 8.290 nan 0.000 0.514 58 L N 1.277 122.100 121.223 -0.666 0.000 2.525 58 L HA 0.627 5.035 4.340 0.114 0.000 0.278 58 L C -0.369 176.295 176.870 -0.344 0.000 1.218 58 L CA 0.099 54.358 54.840 -0.968 0.000 0.878 58 L CB 0.919 41.909 42.059 -1.781 0.000 1.127 58 L HN 0.117 nan 8.230 nan 0.000 0.492 59 D N 2.173 122.552 120.400 -0.035 0.000 2.462 59 D HA 0.212 4.920 4.640 0.114 0.000 0.245 59 D C 0.918 177.292 176.300 0.123 0.000 1.122 59 D CA 0.299 54.348 54.000 0.082 0.000 0.864 59 D CB 1.622 42.534 40.800 0.186 0.000 1.098 59 D HN 0.780 nan 8.370 nan 0.000 0.541 60 S N 1.600 117.312 115.700 0.020 0.000 2.465 60 S HA -0.088 4.451 4.470 0.114 0.000 0.241 60 S C 1.699 176.333 174.600 0.057 0.000 1.000 60 S CA 0.855 59.072 58.200 0.029 0.000 0.964 60 S CB -0.016 63.174 63.200 -0.017 0.000 0.763 60 S HN 0.440 nan 8.310 nan 0.000 0.512 61 G N 0.389 109.220 108.800 0.052 0.000 3.088 61 G HA2 0.265 4.293 3.960 0.114 0.000 0.217 61 G HA3 0.265 4.293 3.960 0.114 0.000 0.217 61 G C 0.275 175.190 174.900 0.025 0.000 1.159 61 G CA -0.493 44.628 45.100 0.035 0.000 0.760 61 G HN 0.380 nan 8.290 nan 0.000 0.550 62 K N -0.068 120.357 120.400 0.041 0.000 2.185 62 K HA 0.635 5.024 4.320 0.114 0.000 0.240 62 K C -0.745 175.767 176.600 -0.147 0.000 0.983 62 K CA -0.637 55.594 56.287 -0.094 0.000 0.873 62 K CB 1.983 34.368 32.500 -0.192 0.000 1.118 62 K HN -0.036 nan 8.250 nan 0.000 0.441 63 L N 1.971 123.022 121.223 -0.287 0.000 2.331 63 L HA 0.500 4.908 4.340 0.114 0.000 0.275 63 L C -1.070 175.560 176.870 -0.400 0.000 1.022 63 L CA -0.853 53.882 54.840 -0.175 0.000 0.812 63 L CB 0.729 42.752 42.059 -0.060 0.000 1.257 63 L HN 0.547 nan 8.230 nan 0.000 0.435 64 Y N -0.470 119.919 120.300 0.148 0.000 2.553 64 Y HA 0.407 5.027 4.550 0.116 0.000 0.347 64 Y C 0.072 176.060 175.900 0.147 0.000 1.019 64 Y CA -0.811 57.390 58.100 0.167 0.000 1.032 64 Y CB 2.372 40.960 38.460 0.213 0.000 1.284 64 Y HN 0.356 nan 8.280 nan 0.000 0.466 65 T N 3.285 118.051 114.554 0.353 0.000 2.867 65 T HA 0.571 4.989 4.350 0.114 0.000 0.282 65 T C -1.496 173.389 174.700 0.308 0.000 1.000 65 T CA -0.465 61.817 62.100 0.305 0.000 1.042 65 T CB 0.905 69.990 68.868 0.362 0.000 0.973 65 T HN 0.412 nan 8.240 nan 0.000 0.465 66 L N 4.556 125.902 121.223 0.204 0.000 2.385 66 L HA 0.812 5.220 4.340 0.114 0.000 0.273 66 L C -1.432 175.545 176.870 0.178 0.000 0.990 66 L CA -0.536 54.425 54.840 0.201 0.000 0.821 66 L CB 1.627 43.784 42.059 0.164 0.000 1.279 66 L HN 0.452 nan 8.230 nan 0.000 0.412 67 V N 5.028 125.117 119.914 0.292 0.000 2.789 67 V HA 0.611 4.799 4.120 0.114 0.000 0.311 67 V C -1.120 175.077 176.094 0.170 0.000 1.073 67 V CA -0.645 61.780 62.300 0.208 0.000 0.921 67 V CB 1.822 33.807 31.823 0.271 0.000 1.009 67 V HN 0.708 nan 8.190 nan 0.000 0.426 68 L N 3.100 124.309 121.223 -0.023 0.000 2.376 68 L HA 0.904 5.312 4.340 0.114 0.000 0.275 68 L C -0.448 176.394 176.870 -0.048 0.000 0.987 68 L CA 0.384 55.021 54.840 -0.337 0.000 0.828 68 L CB 1.926 43.493 42.059 -0.820 0.000 1.249 68 L HN 0.861 nan 8.230 nan 0.000 0.409 69 T N 2.455 117.007 114.554 -0.003 0.000 2.933 69 T HA 0.416 4.835 4.350 0.114 0.000 0.305 69 T C -1.911 172.835 174.700 0.076 0.000 1.092 69 T CA -0.481 61.711 62.100 0.154 0.000 1.008 69 T CB 1.215 70.218 68.868 0.226 0.000 1.102 69 T HN 0.665 nan 8.240 nan 0.000 0.469 70 D N 4.504 125.014 120.400 0.184 0.000 2.460 70 D HA 0.409 5.118 4.640 0.114 0.000 0.232 70 D C -1.408 174.923 176.300 0.051 0.000 1.079 70 D CA -2.380 51.601 54.000 -0.033 0.000 0.864 70 D CB 1.915 42.746 40.800 0.052 0.000 1.048 70 D HN 0.214 nan 8.370 nan 0.000 0.523 71 P HA 0.020 nan 4.420 nan 0.000 0.233 71 P C -0.372 176.890 177.300 -0.063 0.000 1.167 71 P CA 0.481 63.571 63.100 -0.017 0.000 0.770 71 P CB 0.507 32.172 31.700 -0.059 0.000 0.837 72 D N 0.239 120.543 120.400 -0.159 0.000 3.035 72 D HA 0.328 5.036 4.640 0.114 0.000 0.290 72 D C 0.015 176.072 176.300 -0.405 0.000 1.360 72 D CA -0.192 53.625 54.000 -0.306 0.000 0.862 72 D CB 0.469 41.008 40.800 -0.435 0.000 1.078 72 D HN 0.067 nan 8.370 nan 0.000 0.487 73 A N 1.879 124.659 122.820 -0.066 0.000 2.271 73 A HA 0.507 4.895 4.320 0.114 0.000 0.317 73 A C -1.686 175.997 177.584 0.164 0.000 1.245 73 A CA -1.249 50.852 52.037 0.106 0.000 0.857 73 A CB 1.549 20.715 19.000 0.278 0.000 1.175 73 A HN -0.080 nan 8.150 nan 0.000 0.512 74 P HA 0.019 nan 4.420 nan 0.000 0.235 74 P C 0.350 177.636 177.300 -0.023 0.000 1.177 74 P CA 0.879 64.068 63.100 0.149 0.000 0.785 74 P CB 0.333 32.144 31.700 0.186 0.000 0.885 75 S N -1.985 113.619 115.700 -0.161 0.000 2.651 75 S HA 0.467 5.005 4.470 0.114 0.000 0.279 75 S C 0.925 175.353 174.600 -0.287 0.000 1.148 75 S CA -0.845 57.181 58.200 -0.290 0.000 0.837 75 S CB 2.232 65.373 63.200 -0.098 0.000 1.138 75 S HN -0.198 nan 8.310 nan 0.000 0.478 76 R N 0.614 120.954 120.500 -0.267 0.000 2.092 76 R HA 0.085 4.494 4.340 0.114 0.000 0.231 76 R C 1.744 177.975 176.300 -0.115 0.000 1.119 76 R CA 1.364 57.354 56.100 -0.182 0.000 0.970 76 R CB -0.283 29.931 30.300 -0.143 0.000 0.864 76 R HN 0.724 nan 8.270 nan 0.000 0.440 77 K N -0.728 119.617 120.400 -0.091 0.000 2.217 77 K HA -0.090 4.298 4.320 0.114 0.000 0.202 77 K C -0.065 176.496 176.600 -0.066 0.000 1.051 77 K CA 0.978 57.226 56.287 -0.065 0.000 0.952 77 K CB 0.244 32.716 32.500 -0.047 0.000 0.736 77 K HN 0.024 nan 8.250 nan 0.000 0.453 78 D N -0.010 120.344 120.400 -0.078 0.000 2.621 78 D HA 0.089 4.798 4.640 0.114 0.000 0.274 78 D C -2.631 173.609 176.300 -0.099 0.000 1.215 78 D CA -1.995 51.957 54.000 -0.080 0.000 0.810 78 D CB 1.040 41.800 40.800 -0.067 0.000 1.248 78 D HN -0.109 nan 8.370 nan 0.000 0.517 79 P HA 0.128 nan 4.420 nan 0.000 0.214 79 P C 0.635 177.874 177.300 -0.102 0.000 1.826 79 P CA -0.221 62.825 63.100 -0.090 0.000 0.977 79 P CB -0.005 31.647 31.700 -0.080 0.000 1.930 80 K N 0.092 120.372 120.400 -0.200 0.000 2.211 80 K HA -0.135 4.254 4.320 0.114 0.000 0.203 80 K C 0.241 176.584 176.600 -0.429 0.000 1.050 80 K CA 1.255 57.319 56.287 -0.371 0.000 0.945 80 K CB -0.469 31.722 32.500 -0.514 0.000 0.732 80 K HN 0.149 nan 8.250 nan 0.000 0.451 81 Y N 1.646 121.997 120.300 0.083 0.000 2.571 81 Y HA 0.267 4.885 4.550 0.113 0.000 0.275 81 Y C 0.160 176.156 175.900 0.161 0.000 1.179 81 Y CA -1.121 57.063 58.100 0.140 0.000 1.242 81 Y CB -0.046 38.547 38.460 0.222 0.000 1.126 81 Y HN 0.002 nan 8.280 nan 0.000 0.524 82 R N 2.401 123.014 120.500 0.187 0.000 2.481 82 R HA -0.076 4.332 4.340 0.114 0.000 0.291 82 R C -0.532 175.866 176.300 0.163 0.000 0.934 82 R CA 0.523 56.713 56.100 0.150 0.000 1.116 82 R CB 0.254 30.587 30.300 0.056 0.000 0.895 82 R HN 0.359 nan 8.270 nan 0.000 0.410 83 E N 3.556 123.878 120.200 0.204 0.000 2.283 83 E HA 0.070 4.489 4.350 0.114 0.000 0.271 83 E C -1.271 175.554 176.600 0.375 0.000 1.031 83 E CA -0.496 56.067 56.400 0.272 0.000 0.868 83 E CB 0.904 30.777 29.700 0.288 0.000 1.094 83 E HN 0.541 nan 8.360 nan 0.000 0.401 84 W N 4.987 126.409 121.300 0.205 0.000 2.308 84 W HA 0.093 4.820 4.660 0.112 0.000 0.311 84 W C -0.245 176.381 176.519 0.178 0.000 1.088 84 W CA -0.481 56.969 57.345 0.175 0.000 1.309 84 W CB 0.552 30.092 29.460 0.132 0.000 1.229 84 W HN 0.517 nan 8.180 nan 0.000 0.427 85 H N 3.644 122.628 119.070 -0.144 0.000 2.527 85 H HA 0.224 4.847 4.556 0.113 0.000 0.321 85 H C 0.073 175.246 175.328 -0.258 0.000 1.087 85 H CA 0.059 55.971 56.048 -0.227 0.000 1.337 85 H CB 0.908 30.180 29.762 -0.816 0.000 1.440 85 H HN 0.633 nan 8.280 nan 0.000 0.490 86 H N 2.784 121.769 119.070 -0.142 0.000 2.553 86 H HA 0.068 4.693 4.556 0.115 0.000 0.276 86 H C -0.547 174.706 175.328 -0.126 0.000 0.979 86 H CA 0.443 56.417 56.048 -0.123 0.000 1.268 86 H CB 0.724 30.439 29.762 -0.078 0.000 1.450 86 H HN 0.390 nan 8.280 nan 0.000 0.527 87 F N 1.008 120.848 119.950 -0.183 0.000 2.639 87 F HA 0.369 4.963 4.527 0.112 0.000 0.320 87 F C -2.085 173.688 175.800 -0.046 0.000 1.128 87 F CA -1.284 56.684 58.000 -0.053 0.000 1.037 87 F CB 1.384 40.491 39.000 0.178 0.000 1.288 87 F HN -0.195 nan 8.300 nan 0.000 0.463 88 L N 6.862 127.911 121.223 -0.290 0.000 2.482 88 L HA 0.846 5.254 4.340 0.114 0.000 0.269 88 L C -1.921 174.726 176.870 -0.371 0.000 0.967 88 L CA -0.555 54.096 54.840 -0.314 0.000 0.851 88 L CB 1.791 43.682 42.059 -0.281 0.000 1.242 88 L HN 0.347 nan 8.230 nan 0.000 0.404 89 V N 5.321 125.047 119.914 -0.313 0.000 2.686 89 V HA 0.772 4.961 4.120 0.114 0.000 0.306 89 V C -0.439 175.630 176.094 -0.042 0.000 1.065 89 V CA -0.500 61.664 62.300 -0.228 0.000 0.894 89 V CB 2.119 33.733 31.823 -0.349 0.000 1.004 89 V HN 0.656 nan 8.190 nan 0.000 0.424 90 V N 1.375 121.290 119.914 0.001 0.000 3.113 90 V HA 0.727 4.916 4.120 0.114 0.000 0.316 90 V C 0.260 176.382 176.094 0.048 0.000 1.125 90 V CA -0.896 61.435 62.300 0.052 0.000 1.026 90 V CB 1.918 33.760 31.823 0.033 0.000 1.080 90 V HN 0.844 nan 8.190 nan 0.000 0.444 91 N N -0.003 118.731 118.700 0.057 0.000 2.725 91 N HA -0.199 4.610 4.740 0.114 0.000 0.249 91 N C -0.280 175.281 175.510 0.085 0.000 1.103 91 N CA 1.461 54.543 53.050 0.053 0.000 0.707 91 N CB -1.120 37.383 38.487 0.026 0.000 1.043 91 N HN 1.007 nan 8.380 nan 0.000 0.553 92 M N 0.955 120.637 119.600 0.137 0.000 2.188 92 M HA 0.061 4.610 4.480 0.114 0.000 0.354 92 M C 0.062 176.498 176.300 0.226 0.000 1.342 92 M CA 0.058 55.462 55.300 0.173 0.000 1.117 92 M CB 0.421 33.150 32.600 0.214 0.000 1.670 92 M HN -0.080 nan 8.290 nan 0.000 0.466 93 K N 5.024 125.525 120.400 0.168 0.000 2.310 93 K HA 0.352 4.740 4.320 0.114 0.000 0.290 93 K C 0.752 177.480 176.600 0.214 0.000 1.077 93 K CA 0.348 56.735 56.287 0.167 0.000 0.922 93 K CB 0.238 32.794 32.500 0.094 0.000 1.057 93 K HN 1.019 nan 8.250 nan 0.000 0.479 94 G N 4.009 113.019 108.800 0.350 0.000 2.596 94 G HA2 -0.408 3.621 3.960 0.114 0.000 0.295 94 G HA3 -0.408 3.621 3.960 0.114 0.000 0.295 94 G C 0.431 175.436 174.900 0.176 0.000 1.240 94 G CA 0.543 45.801 45.100 0.263 0.000 0.985 94 G HN 0.803 nan 8.290 nan 0.000 0.555 95 N N 1.381 120.071 118.700 -0.016 0.000 2.270 95 N HA 0.152 4.960 4.740 0.114 0.000 0.198 95 N C 0.266 175.810 175.510 0.056 0.000 1.117 95 N CA 0.992 54.063 53.050 0.035 0.000 0.845 95 N CB 0.355 38.767 38.487 -0.125 0.000 0.980 95 N HN 0.553 nan 8.380 nan 0.000 0.486 96 D N 1.253 121.689 120.400 0.060 0.000 2.435 96 D HA 0.150 4.858 4.640 0.114 0.000 0.230 96 D C 1.289 177.638 176.300 0.081 0.000 1.215 96 D CA -0.328 53.702 54.000 0.050 0.000 0.947 96 D CB 0.021 40.844 40.800 0.038 0.000 1.048 96 D HN 0.126 nan 8.370 nan 0.000 0.512 97 I N 1.918 122.539 120.570 0.085 0.000 2.194 97 I HA -0.343 3.896 4.170 0.114 0.000 0.246 97 I C 2.343 178.531 176.117 0.119 0.000 1.093 97 I CA 1.388 62.762 61.300 0.124 0.000 1.355 97 I CB -0.405 37.692 38.000 0.161 0.000 1.046 97 I HN 0.418 nan 8.210 nan 0.000 0.413 98 S N 0.488 116.242 115.700 0.090 0.000 2.442 98 S HA -0.171 4.368 4.470 0.114 0.000 0.236 98 S C 2.016 176.656 174.600 0.068 0.000 1.007 98 S CA 1.322 59.569 58.200 0.078 0.000 0.965 98 S CB -0.657 62.573 63.200 0.050 0.000 0.773 98 S HN 0.592 nan 8.310 nan 0.000 0.504 99 S N 0.853 116.593 115.700 0.066 0.000 2.489 99 S HA 0.296 4.834 4.470 0.114 0.000 0.228 99 S C 1.145 175.783 174.600 0.063 0.000 0.995 99 S CA 0.060 58.295 58.200 0.060 0.000 0.934 99 S CB -0.958 62.279 63.200 0.061 0.000 0.771 99 S HN 0.712 nan 8.310 nan 0.000 0.522 100 G N 0.648 109.491 108.800 0.073 0.000 2.572 100 G HA2 0.441 4.469 3.960 0.114 0.000 0.261 100 G HA3 0.441 4.469 3.960 0.114 0.000 0.261 100 G C -0.706 174.221 174.900 0.045 0.000 1.197 100 G CA -0.462 44.674 45.100 0.061 0.000 0.870 100 G HN 0.244 nan 8.290 nan 0.000 0.548 101 T N 0.708 115.279 114.554 0.029 0.000 2.728 101 T HA 0.300 4.719 4.350 0.114 0.000 0.296 101 T C 0.278 174.979 174.700 0.002 0.000 0.940 101 T CA -0.189 61.923 62.100 0.021 0.000 1.013 101 T CB 1.100 69.977 68.868 0.015 0.000 0.912 101 T HN 0.242 nan 8.240 nan 0.000 0.484 102 V N 6.733 126.658 119.914 0.019 0.000 2.372 102 V HA 0.145 4.333 4.120 0.114 0.000 0.261 102 V C 1.346 177.444 176.094 0.006 0.000 1.055 102 V CA 0.013 62.320 62.300 0.012 0.000 0.930 102 V CB 0.156 32.041 31.823 0.103 0.000 1.031 102 V HN 0.875 nan 8.190 nan 0.000 0.479 103 L N 2.768 123.972 121.223 -0.031 0.000 2.127 103 L HA 0.111 4.519 4.340 0.114 0.000 0.203 103 L C 0.809 177.669 176.870 -0.017 0.000 1.080 103 L CA 0.978 55.811 54.840 -0.012 0.000 0.768 103 L CB 0.052 42.102 42.059 -0.014 0.000 0.924 103 L HN 0.574 nan 8.230 nan 0.000 0.444 104 S N -0.372 115.300 115.700 -0.046 0.000 2.756 104 S HA 0.241 4.780 4.470 0.114 0.000 0.303 104 S C -0.752 173.886 174.600 0.064 0.000 1.135 104 S CA -0.779 57.375 58.200 -0.077 0.000 1.066 104 S CB 1.955 65.003 63.200 -0.254 0.000 1.008 104 S HN 0.041 nan 8.310 nan 0.000 0.482 105 D N 1.193 121.651 120.400 0.098 0.000 2.357 105 D HA 0.089 4.797 4.640 0.114 0.000 0.242 105 D C -0.393 176.054 176.300 0.245 0.000 1.153 105 D CA -0.207 53.947 54.000 0.256 0.000 0.918 105 D CB 0.381 41.267 40.800 0.143 0.000 1.181 105 D HN 0.489 nan 8.370 nan 0.000 0.435 106 Y N 1.963 122.313 120.300 0.084 0.000 2.650 106 Y HA 0.229 4.846 4.550 0.113 0.000 0.331 106 Y C -0.604 175.266 175.900 -0.050 0.000 1.165 106 Y CA 0.213 58.188 58.100 -0.207 0.000 1.473 106 Y CB 0.255 38.301 38.460 -0.690 0.000 1.224 106 Y HN -0.009 nan 8.280 nan 0.000 0.533 107 V N 7.455 127.035 119.914 -0.557 0.000 2.444 107 V HA 0.469 4.657 4.120 0.114 0.000 0.294 107 V C 0.740 176.542 176.094 -0.486 0.000 1.022 107 V CA -0.554 61.543 62.300 -0.338 0.000 0.850 107 V CB 1.137 32.891 31.823 -0.114 0.000 0.992 107 V HN 1.034 nan 8.190 nan 0.000 0.426 108 G N 3.014 111.641 108.800 -0.289 0.000 2.683 108 G HA2 0.265 4.294 3.960 0.114 0.000 0.260 108 G HA3 0.265 4.294 3.960 0.114 0.000 0.260 108 G C 0.216 175.089 174.900 -0.046 0.000 1.238 108 G CA -0.329 44.692 45.100 -0.131 0.000 0.934 108 G HN 0.666 nan 8.290 nan 0.000 0.534 109 S N -0.962 114.598 115.700 -0.233 0.000 2.533 109 S HA 0.425 4.963 4.470 0.114 0.000 0.282 109 S C 0.790 175.326 174.600 -0.106 0.000 1.304 109 S CA 0.364 58.326 58.200 -0.396 0.000 1.063 109 S CB 1.184 63.924 63.200 -0.766 0.000 0.881 109 S HN 1.019 nan 8.310 nan 0.000 0.493 110 G N 4.045 112.827 108.800 -0.030 0.000 4.951 110 G HA2 0.338 4.367 3.960 0.114 0.000 0.282 110 G HA3 0.338 4.367 3.960 0.114 0.000 0.282 110 G C -2.925 172.047 174.900 0.119 0.000 1.301 110 G CA -1.088 44.021 45.100 0.016 0.000 0.975 110 G HN 0.444 nan 8.290 nan 0.000 0.589 111 P HA 0.183 nan 4.420 nan 0.000 0.267 111 P C -2.758 174.609 177.300 0.112 0.000 1.209 111 P CA -1.119 61.812 63.100 -0.280 0.000 0.763 111 P CB 1.157 32.535 31.700 -0.537 0.000 0.816 112 P HA 0.074 nan 4.420 nan 0.000 0.267 112 P C 0.215 177.561 177.300 0.076 0.000 1.200 112 P CA 0.077 63.238 63.100 0.102 0.000 0.772 112 P CB 0.379 32.106 31.700 0.045 0.000 0.855 113 K N 1.878 122.166 120.400 -0.186 0.000 2.489 113 K HA 0.208 4.597 4.320 0.114 0.000 0.278 113 K C 1.248 177.722 176.600 -0.211 0.000 1.000 113 K CA 1.177 57.177 56.287 -0.477 0.000 1.012 113 K CB -0.594 31.244 32.500 -1.105 0.000 0.903 113 K HN 0.771 nan 8.250 nan 0.000 0.485 114 G N 2.000 110.728 108.800 -0.120 0.000 2.199 114 G HA2 -0.299 3.729 3.960 0.114 0.000 0.254 114 G HA3 -0.299 3.729 3.960 0.114 0.000 0.254 114 G C 0.609 175.512 174.900 0.004 0.000 0.982 114 G CA 0.678 45.739 45.100 -0.065 0.000 0.632 114 G HN 0.747 nan 8.290 nan 0.000 0.529 115 T N -1.065 113.529 114.554 0.067 0.000 3.086 115 T HA 0.520 4.938 4.350 0.114 0.000 0.250 115 T C 2.017 176.805 174.700 0.148 0.000 1.074 115 T CA 1.275 63.446 62.100 0.118 0.000 0.988 115 T CB 0.539 69.546 68.868 0.232 0.000 0.988 115 T HN 2.335 nan 8.240 nan 0.000 0.530 116 G N 1.856 110.738 108.800 0.136 0.000 2.645 116 G HA2 -0.192 3.836 3.960 0.114 0.000 0.246 116 G HA3 -0.192 3.836 3.960 0.114 0.000 0.246 116 G C -0.544 174.483 174.900 0.212 0.000 1.322 116 G CA -0.421 44.758 45.100 0.133 0.000 0.898 116 G HN 0.646 nan 8.290 nan 0.000 0.573 117 L N 1.463 122.783 121.223 0.162 0.000 2.360 117 L HA 0.322 4.730 4.340 0.114 0.000 0.276 117 L C 0.994 177.989 176.870 0.209 0.000 1.121 117 L CA -0.309 54.637 54.840 0.175 0.000 0.845 117 L CB 0.367 42.487 42.059 0.103 0.000 1.143 117 L HN 0.525 nan 8.230 nan 0.000 0.452 118 H N 3.598 122.666 119.070 -0.004 0.000 2.472 118 H HA 0.357 4.980 4.556 0.113 0.000 0.335 118 H C -0.367 174.743 175.328 -0.364 0.000 1.136 118 H CA -1.045 54.878 56.048 -0.209 0.000 1.264 118 H CB 1.416 30.973 29.762 -0.342 0.000 1.486 118 H HN 0.471 nan 8.280 nan 0.000 0.517 119 R N 2.310 122.611 120.500 -0.331 0.000 2.298 119 R HA 0.144 4.552 4.340 0.114 0.000 0.310 119 R C -1.114 174.745 176.300 -0.735 0.000 1.068 119 R CA -0.215 55.656 56.100 -0.383 0.000 0.957 119 R CB 0.431 30.567 30.300 -0.274 0.000 1.003 119 R HN 0.478 nan 8.270 nan 0.000 0.454 120 Y N 1.809 121.829 120.300 -0.468 0.000 2.369 120 Y HA 0.274 4.891 4.550 0.112 0.000 0.337 120 Y C -0.078 175.554 175.900 -0.446 0.000 0.961 120 Y CA -0.815 56.902 58.100 -0.639 0.000 1.186 120 Y CB 1.474 39.139 38.460 -1.325 0.000 1.139 120 Y HN 0.207 nan 8.280 nan 0.000 0.494 121 V N 3.359 123.167 119.914 -0.176 0.000 2.370 121 V HA 0.246 4.434 4.120 0.114 0.000 0.283 121 V C -0.766 175.354 176.094 0.045 0.000 1.023 121 V CA -1.267 61.024 62.300 -0.014 0.000 0.857 121 V CB 0.660 32.486 31.823 0.006 0.000 0.985 121 V HN 0.702 nan 8.190 nan 0.000 0.443 122 W N 5.440 126.878 121.300 0.229 0.000 2.361 122 W HA 0.734 5.462 4.660 0.114 0.000 0.309 122 W C -0.416 176.208 176.519 0.174 0.000 1.122 122 W CA -0.311 57.173 57.345 0.232 0.000 1.208 122 W CB 1.239 30.841 29.460 0.236 0.000 1.246 122 W HN 0.357 nan 8.180 nan 0.000 0.490 123 L N 4.014 125.464 121.223 0.378 0.000 2.422 123 L HA 0.689 5.097 4.340 0.114 0.000 0.264 123 L C -0.778 176.058 176.870 -0.058 0.000 0.984 123 L CA -1.256 53.641 54.840 0.095 0.000 0.819 123 L CB 1.946 44.083 42.059 0.130 0.000 1.330 123 L HN -0.023 nan 8.230 nan 0.000 0.410 124 V N 2.057 121.736 119.914 -0.392 0.000 2.531 124 V HA 0.472 4.660 4.120 0.114 0.000 0.301 124 V C -1.304 174.499 176.094 -0.486 0.000 1.034 124 V CA -0.666 61.397 62.300 -0.394 0.000 0.865 124 V CB 1.814 33.185 31.823 -0.752 0.000 0.995 124 V HN 0.431 nan 8.190 nan 0.000 0.424 125 Y N 1.649 122.003 120.300 0.091 0.000 2.364 125 Y HA 0.468 5.092 4.550 0.123 0.000 0.340 125 Y C 0.382 176.435 175.900 0.255 0.000 0.975 125 Y CA -0.694 57.494 58.100 0.147 0.000 1.089 125 Y CB 1.575 40.124 38.460 0.149 0.000 1.192 125 Y HN 0.663 nan 8.280 nan 0.000 0.454 126 E N 3.254 123.667 120.200 0.355 0.000 2.316 126 E HA 0.146 4.564 4.350 0.114 0.000 0.275 126 E C -1.007 175.630 176.600 0.061 0.000 1.029 126 E CA -0.313 56.190 56.400 0.170 0.000 0.871 126 E CB 0.699 30.503 29.700 0.173 0.000 1.022 126 E HN 0.662 nan 8.360 nan 0.000 0.418 127 Q N 2.926 122.678 119.800 -0.081 0.000 2.226 127 Q HA 0.163 4.571 4.340 0.114 0.000 0.256 127 Q C -0.340 175.622 176.000 -0.063 0.000 0.962 127 Q CA -0.784 54.995 55.803 -0.040 0.000 0.887 127 Q CB 1.427 30.141 28.738 -0.040 0.000 1.282 127 Q HN 0.557 nan 8.270 nan 0.000 0.449 128 D N 0.554 120.939 120.400 -0.025 0.000 2.355 128 D HA 0.042 4.750 4.640 0.114 0.000 0.206 128 D C 0.207 176.494 176.300 -0.023 0.000 1.010 128 D CA 0.689 54.676 54.000 -0.021 0.000 0.875 128 D CB 0.609 41.407 40.800 -0.004 0.000 0.966 128 D HN 0.480 nan 8.370 nan 0.000 0.512 129 R N -0.584 119.904 120.500 -0.021 0.000 2.728 129 R HA 0.441 4.849 4.340 0.114 0.000 0.274 129 R C -3.221 173.070 176.300 -0.015 0.000 1.030 129 R CA -1.385 54.706 56.100 -0.016 0.000 0.876 129 R CB 0.192 30.489 30.300 -0.006 0.000 1.259 129 R HN -0.348 nan 8.270 nan 0.000 0.468 130 P HA 0.054 nan 4.420 nan 0.000 0.264 130 P C -0.567 176.723 177.300 -0.017 0.000 1.183 130 P CA 0.088 63.182 63.100 -0.011 0.000 0.763 130 P CB 0.385 32.083 31.700 -0.004 0.000 0.807 131 L N 3.529 124.727 121.223 -0.042 0.000 2.357 131 L HA 0.376 4.784 4.340 0.114 0.000 0.273 131 L C 0.917 177.742 176.870 -0.075 0.000 1.080 131 L CA -0.470 54.318 54.840 -0.086 0.000 0.803 131 L CB 0.590 42.513 42.059 -0.227 0.000 1.174 131 L HN 0.287 nan 8.230 nan 0.000 0.443 132 K N 2.076 122.448 120.400 -0.047 0.000 2.521 132 K HA 0.468 4.857 4.320 0.114 0.000 0.248 132 K C -1.367 175.238 176.600 0.008 0.000 0.978 132 K CA -0.516 55.764 56.287 -0.011 0.000 0.947 132 K CB 1.179 33.695 32.500 0.026 0.000 1.165 132 K HN 0.398 nan 8.250 nan 0.000 0.445 133 C N 2.571 121.841 119.300 -0.049 0.000 2.365 133 C HA 0.168 4.696 4.460 0.114 0.000 0.351 133 C C 1.283 176.348 174.990 0.125 0.000 1.240 133 C CA -0.495 58.516 59.018 -0.012 0.000 2.062 133 C CB 0.457 28.130 27.740 -0.112 0.000 2.387 133 C HN 0.920 nan 8.230 nan 0.000 0.537 134 D N 0.257 120.792 120.400 0.225 0.000 2.340 134 D HA 0.034 4.742 4.640 0.114 0.000 0.217 134 D C 0.156 176.552 176.300 0.160 0.000 1.081 134 D CA 0.061 54.155 54.000 0.156 0.000 0.842 134 D CB -0.133 40.741 40.800 0.124 0.000 0.934 134 D HN 0.500 nan 8.370 nan 0.000 0.511 135 E N 2.249 122.573 120.200 0.207 0.000 2.383 135 E HA 0.255 4.673 4.350 0.114 0.000 0.264 135 E C -1.971 174.710 176.600 0.136 0.000 1.050 135 E CA -1.432 55.091 56.400 0.205 0.000 0.896 135 E CB 0.273 30.140 29.700 0.280 0.000 0.982 135 E HN 0.191 nan 8.360 nan 0.000 0.424 136 P HA 0.031 nan 4.420 nan 0.000 0.268 136 P C -0.525 176.802 177.300 0.044 0.000 1.205 136 P CA -0.146 62.998 63.100 0.074 0.000 0.771 136 P CB 0.486 32.235 31.700 0.081 0.000 0.858 137 I N 3.608 124.187 120.570 0.015 0.000 2.363 137 I HA 0.140 4.379 4.170 0.114 0.000 0.292 137 I C 0.752 176.849 176.117 -0.034 0.000 1.075 137 I CA -0.250 61.051 61.300 0.001 0.000 1.333 137 I CB -0.772 37.231 38.000 0.006 0.000 1.415 137 I HN 0.209 nan 8.210 nan 0.000 0.502 138 L N 6.241 127.438 121.223 -0.044 0.000 2.275 138 L HA 0.350 4.758 4.340 0.114 0.000 0.288 138 L C 0.940 177.771 176.870 -0.065 0.000 1.046 138 L CA -0.446 54.341 54.840 -0.088 0.000 0.805 138 L CB 1.398 43.378 42.059 -0.131 0.000 1.193 138 L HN 0.678 nan 8.230 nan 0.000 0.426 139 S N 0.952 116.615 115.700 -0.063 0.000 2.655 139 S HA 0.135 4.673 4.470 0.114 0.000 0.265 139 S C 0.633 175.205 174.600 -0.045 0.000 1.240 139 S CA -0.570 57.611 58.200 -0.032 0.000 0.986 139 S CB 0.966 64.152 63.200 -0.024 0.000 0.985 139 S HN 0.749 nan 8.310 nan 0.000 0.562 140 N N -0.257 118.436 118.700 -0.012 0.000 2.276 140 N HA 0.078 4.886 4.740 0.114 0.000 0.212 140 N C 0.492 175.996 175.510 -0.011 0.000 1.127 140 N CA -0.282 52.759 53.050 -0.014 0.000 0.834 140 N CB -0.355 38.145 38.487 0.022 0.000 1.014 140 N HN 0.647 nan 8.380 nan 0.000 0.491 141 R N -0.696 119.795 120.500 -0.015 0.000 2.388 141 R HA 0.252 4.660 4.340 0.114 0.000 0.247 141 R C -0.291 175.998 176.300 -0.019 0.000 0.931 141 R CA -0.141 55.952 56.100 -0.013 0.000 1.082 141 R CB 0.230 30.526 30.300 -0.007 0.000 1.135 141 R HN 0.175 nan 8.270 nan 0.000 0.525 142 S N -2.149 113.535 115.700 -0.027 0.000 2.552 142 S HA 0.400 4.938 4.470 0.114 0.000 0.272 142 S C 0.240 174.835 174.600 -0.008 0.000 1.150 142 S CA -0.591 57.598 58.200 -0.019 0.000 0.849 142 S CB 1.559 64.737 63.200 -0.035 0.000 1.113 142 S HN 0.149 nan 8.310 nan 0.000 0.458 143 G N 1.002 109.829 108.800 0.045 0.000 2.986 143 G HA2 0.177 4.205 3.960 0.114 0.000 0.213 143 G HA3 0.177 4.205 3.960 0.114 0.000 0.213 143 G C -0.281 174.627 174.900 0.013 0.000 1.156 143 G CA -0.174 45.010 45.100 0.140 0.000 0.763 143 G HN 0.678 nan 8.290 nan 0.000 0.547 144 D N 0.820 121.226 120.400 0.010 0.000 2.533 144 D HA 0.096 4.805 4.640 0.114 0.000 0.236 144 D C 0.792 177.156 176.300 0.106 0.000 1.137 144 D CA 0.510 54.565 54.000 0.093 0.000 0.867 144 D CB -0.062 40.769 40.800 0.051 0.000 1.170 144 D HN 0.546 nan 8.370 nan 0.000 0.474 145 H N 0.194 119.203 119.070 -0.100 0.000 3.080 145 H HA -0.187 4.437 4.556 0.113 0.000 0.254 145 H C 1.186 176.441 175.328 -0.121 0.000 1.179 145 H CA 0.279 56.283 56.048 -0.073 0.000 1.144 145 H CB -0.300 29.447 29.762 -0.026 0.000 1.261 145 H HN 0.348 nan 8.280 nan 0.000 0.333 146 R N 0.937 121.275 120.500 -0.271 0.000 2.128 146 R HA 0.093 4.501 4.340 0.114 0.000 0.211 146 R C 1.595 177.534 176.300 -0.601 0.000 1.067 146 R CA 0.908 56.576 56.100 -0.719 0.000 1.010 146 R CB 0.254 29.399 30.300 -1.924 0.000 0.922 146 R HN 0.193 nan 8.270 nan 0.000 0.457 147 G N 1.136 109.683 108.800 -0.423 0.000 2.572 147 G HA2 0.175 4.204 3.960 0.114 0.000 0.261 147 G HA3 0.175 4.204 3.960 0.114 0.000 0.261 147 G C -0.067 174.901 174.900 0.112 0.000 1.197 147 G CA -0.315 44.781 45.100 -0.007 0.000 0.870 147 G HN 0.010 nan 8.290 nan 0.000 0.548 148 K N -1.336 119.186 120.400 0.203 0.000 3.209 148 K HA -0.206 4.182 4.320 0.114 0.000 0.289 148 K C -0.020 176.641 176.600 0.102 0.000 1.191 148 K CA 0.528 56.903 56.287 0.146 0.000 0.851 148 K CB -1.904 30.665 32.500 0.114 0.000 1.242 148 K HN 0.413 nan 8.250 nan 0.000 0.480 149 F N 1.868 121.797 119.950 -0.035 0.000 2.459 149 F HA 0.197 4.791 4.527 0.112 0.000 0.346 149 F C 0.675 176.454 175.800 -0.034 0.000 1.128 149 F CA 0.196 58.126 58.000 -0.118 0.000 1.268 149 F CB 0.627 39.457 39.000 -0.283 0.000 1.161 149 F HN -0.185 nan 8.300 nan 0.000 0.583 150 K N 6.189 126.219 120.400 -0.617 0.000 2.616 150 K HA 0.183 4.572 4.320 0.114 0.000 0.241 150 K C 0.375 176.724 176.600 -0.420 0.000 0.961 150 K CA -0.329 55.777 56.287 -0.302 0.000 0.942 150 K CB 1.295 33.687 32.500 -0.181 0.000 1.153 150 K HN 0.623 nan 8.250 nan 0.000 0.452 151 V N 2.536 122.407 119.914 -0.072 0.000 2.469 151 V HA -0.279 3.909 4.120 0.114 0.000 0.251 151 V C 1.925 178.074 176.094 0.092 0.000 1.064 151 V CA 2.754 65.137 62.300 0.138 0.000 1.066 151 V CB -0.146 31.923 31.823 0.411 0.000 0.667 151 V HN 0.802 nan 8.190 nan 0.000 0.461 152 A N -0.903 121.960 122.820 0.071 0.000 1.933 152 A HA -0.166 4.223 4.320 0.114 0.000 0.218 152 A C 2.432 179.992 177.584 -0.040 0.000 1.175 152 A CA 2.240 54.306 52.037 0.048 0.000 0.628 152 A CB -0.696 18.346 19.000 0.070 0.000 0.814 152 A HN 0.603 nan 8.150 nan 0.000 0.444 153 S N -1.196 114.448 115.700 -0.094 0.000 2.371 153 S HA -0.074 4.464 4.470 0.114 0.000 0.224 153 S C 1.647 176.157 174.600 -0.150 0.000 1.029 153 S CA 1.251 59.369 58.200 -0.136 0.000 0.978 153 S CB -0.486 62.613 63.200 -0.168 0.000 0.833 153 S HN 0.654 nan 8.310 nan 0.000 0.466 154 F N 3.801 123.577 119.950 -0.290 0.000 2.075 154 F HA -0.193 4.402 4.527 0.112 0.000 0.297 154 F C 2.301 178.060 175.800 -0.067 0.000 1.113 154 F CA 1.852 59.751 58.000 -0.169 0.000 1.218 154 F CB -0.301 38.617 39.000 -0.136 0.000 0.984 154 F HN 0.101 nan 8.300 nan 0.000 0.472 155 R N 0.619 121.073 120.500 -0.077 0.000 2.075 155 R HA -0.066 4.343 4.340 0.114 0.000 0.232 155 R C 1.912 178.064 176.300 -0.246 0.000 1.126 155 R CA 1.806 57.727 56.100 -0.299 0.000 0.963 155 R CB -1.002 28.839 30.300 -0.764 0.000 0.858 155 R HN 0.191 nan 8.270 nan 0.000 0.435 156 K N 0.933 121.221 120.400 -0.187 0.000 2.097 156 K HA -0.130 4.258 4.320 0.114 0.000 0.206 156 K C 2.047 178.508 176.600 -0.232 0.000 1.049 156 K CA 1.622 57.813 56.287 -0.159 0.000 0.933 156 K CB -0.171 32.265 32.500 -0.108 0.000 0.717 156 K HN 0.272 nan 8.250 nan 0.000 0.442 157 K N 0.540 120.737 120.400 -0.339 0.000 2.074 157 K HA -0.196 4.192 4.320 0.114 0.000 0.209 157 K C 0.914 177.085 176.600 -0.715 0.000 1.048 157 K CA 1.582 57.546 56.287 -0.537 0.000 0.926 157 K CB -0.063 32.032 32.500 -0.676 0.000 0.713 157 K HN 0.160 nan 8.250 nan 0.000 0.444 158 Y N 1.254 121.342 120.300 -0.353 0.000 2.495 158 Y HA 0.165 4.783 4.550 0.113 0.000 0.293 158 Y C -0.319 175.470 175.900 -0.185 0.000 1.186 158 Y CA 0.084 58.011 58.100 -0.288 0.000 1.266 158 Y CB 0.119 38.343 38.460 -0.395 0.000 1.101 158 Y HN 0.170 nan 8.280 nan 0.000 0.517 159 E N -0.056 120.080 120.200 -0.106 0.000 2.476 159 E HA -0.235 4.183 4.350 0.114 0.000 0.251 159 E C -0.745 175.842 176.600 -0.022 0.000 1.130 159 E CA 0.158 56.520 56.400 -0.062 0.000 0.736 159 E CB -1.861 27.811 29.700 -0.045 0.000 1.298 159 E HN 0.453 nan 8.360 nan 0.000 0.400 160 L N 0.434 121.638 121.223 -0.031 0.000 2.357 160 L HA 0.440 4.848 4.340 0.114 0.000 0.273 160 L C 1.231 178.135 176.870 0.056 0.000 1.080 160 L CA -0.559 54.294 54.840 0.021 0.000 0.803 160 L CB 0.852 42.902 42.059 -0.016 0.000 1.174 160 L HN 0.021 nan 8.230 nan 0.000 0.443 161 R N 0.937 121.507 120.500 0.116 0.000 2.517 161 R HA 0.581 4.990 4.340 0.114 0.000 0.250 161 R C 0.010 176.434 176.300 0.206 0.000 1.213 161 R CA -0.666 55.502 56.100 0.113 0.000 1.146 161 R CB 0.413 30.761 30.300 0.079 0.000 1.279 161 R HN 0.739 nan 8.270 nan 0.000 0.597 162 A N 2.041 124.941 122.820 0.133 0.000 2.507 162 A HA 0.173 4.561 4.320 0.114 0.000 0.235 162 A C -1.997 175.627 177.584 0.066 0.000 1.070 162 A CA -0.932 51.178 52.037 0.122 0.000 0.768 162 A CB -0.577 18.432 19.000 0.015 0.000 1.011 162 A HN 0.381 nan 8.150 nan 0.000 0.502 163 P HA 0.013 nan 4.420 nan 0.000 0.266 163 P C 0.820 177.949 177.300 -0.285 0.000 1.195 163 P CA -0.038 62.810 63.100 -0.421 0.000 0.768 163 P CB 0.763 32.110 31.700 -0.587 0.000 0.838 164 V N 1.866 121.629 119.914 -0.252 0.000 2.719 164 V HA 0.124 4.312 4.120 0.114 0.000 0.252 164 V C 0.671 176.601 176.094 -0.274 0.000 1.065 164 V CA 1.977 64.181 62.300 -0.159 0.000 1.086 164 V CB -0.500 31.355 31.823 0.053 0.000 0.700 164 V HN 0.795 nan 8.190 nan 0.000 0.467 165 A N -2.117 120.427 122.820 -0.460 0.000 2.606 165 A HA 0.850 5.239 4.320 0.114 0.000 0.293 165 A C -0.268 177.126 177.584 -0.317 0.000 1.082 165 A CA 0.054 51.841 52.037 -0.418 0.000 0.685 165 A CB 1.599 20.128 19.000 -0.785 0.000 1.284 165 A HN 0.920 nan 8.150 nan 0.000 0.408 166 G N -1.201 107.528 108.800 -0.119 0.000 2.356 166 G HA2 0.720 4.749 3.960 0.114 0.000 0.294 166 G HA3 0.720 4.749 3.960 0.114 0.000 0.294 166 G C -0.839 174.253 174.900 0.320 0.000 1.423 166 G CA 0.619 45.785 45.100 0.110 0.000 0.806 166 G HN 1.773 nan 8.290 nan 0.000 0.527 167 T N -2.375 112.472 114.554 0.488 0.000 2.658 167 T HA 0.590 5.008 4.350 0.114 0.000 0.305 167 T C -1.876 173.069 174.700 0.409 0.000 1.551 167 T CA 0.340 62.721 62.100 0.468 0.000 0.985 167 T CB 1.192 70.259 68.868 0.331 0.000 1.731 167 T HN 1.971 nan 8.240 nan 0.000 0.486 168 C N 2.835 122.311 119.300 0.293 0.000 2.701 168 C HA 0.892 5.420 4.460 0.114 0.000 0.336 168 C C -1.568 173.580 174.990 0.263 0.000 1.123 168 C CA -0.676 58.443 59.018 0.168 0.000 1.326 168 C CB -0.385 27.311 27.740 -0.072 0.000 1.833 168 C HN 0.863 nan 8.230 nan 0.000 0.473 169 Y N 3.125 123.570 120.300 0.242 0.000 2.549 169 Y HA 0.810 5.426 4.550 0.110 0.000 0.339 169 Y C -0.414 175.618 175.900 0.220 0.000 1.053 169 Y CA -0.888 57.336 58.100 0.205 0.000 1.105 169 Y CB 0.896 39.489 38.460 0.222 0.000 1.258 169 Y HN 0.707 nan 8.280 nan 0.000 0.478 170 Q N 1.559 121.495 119.800 0.228 0.000 2.301 170 Q HA 0.864 5.272 4.340 0.114 0.000 0.267 170 Q C -1.391 174.790 176.000 0.301 0.000 1.035 170 Q CA -1.375 54.542 55.803 0.190 0.000 0.856 170 Q CB 2.376 31.182 28.738 0.114 0.000 1.337 170 Q HN 0.965 nan 8.270 nan 0.000 0.450 171 A N 1.535 124.548 122.820 0.323 0.000 2.547 171 A HA 0.550 4.939 4.320 0.114 0.000 0.297 171 A C -1.353 176.342 177.584 0.185 0.000 1.056 171 A CA -0.780 51.394 52.037 0.228 0.000 0.688 171 A CB 1.510 20.589 19.000 0.131 0.000 1.282 171 A HN 0.794 nan 8.150 nan 0.000 0.400 172 E N 0.563 120.835 120.200 0.120 0.000 2.370 172 E HA 0.539 4.958 4.350 0.114 0.000 0.259 172 E C -0.534 176.142 176.600 0.126 0.000 0.947 172 E CA -0.948 55.528 56.400 0.127 0.000 0.809 172 E CB 0.864 30.654 29.700 0.150 0.000 1.300 172 E HN 0.692 nan 8.360 nan 0.000 0.419 173 W N 2.606 123.898 121.300 -0.013 0.000 2.314 173 W HA 0.069 4.798 4.660 0.114 0.000 0.339 173 W C -0.527 175.992 176.519 -0.000 0.000 1.293 173 W CA 1.097 58.432 57.345 -0.017 0.000 1.288 173 W CB 0.509 29.952 29.460 -0.027 0.000 1.186 173 W HN 0.710 nan 8.180 nan 0.000 0.566 174 D N 2.227 122.192 120.400 -0.725 0.000 2.781 174 D HA 0.113 4.822 4.640 0.114 0.000 0.295 174 D C 0.413 175.691 176.300 -1.703 0.000 1.143 174 D CA -0.172 53.283 54.000 -0.908 0.000 1.076 174 D CB 0.284 40.884 40.800 -0.334 0.000 1.444 174 D HN 0.374 nan 8.370 nan 0.000 0.567 175 D N -1.329 118.513 120.400 -0.930 0.000 2.363 175 D HA -0.136 4.572 4.640 0.114 0.000 0.226 175 D C 1.361 177.463 176.300 -0.330 0.000 1.020 175 D CA 0.327 53.957 54.000 -0.617 0.000 0.892 175 D CB -0.593 40.095 40.800 -0.186 0.000 0.900 175 D HN 0.427 nan 8.370 nan 0.000 0.531 176 Y N 1.311 121.369 120.300 -0.403 0.000 2.373 176 Y HA -0.052 4.566 4.550 0.114 0.000 0.293 176 Y C 1.983 177.741 175.900 -0.237 0.000 1.129 176 Y CA 0.725 58.671 58.100 -0.257 0.000 1.226 176 Y CB -0.039 38.296 38.460 -0.209 0.000 1.000 176 Y HN -0.121 nan 8.280 nan 0.000 0.549 177 V N 1.758 121.372 119.914 -0.500 0.000 2.332 177 V HA -0.238 3.950 4.120 0.114 0.000 0.248 177 V C -0.381 175.624 176.094 -0.147 0.000 1.055 177 V CA 2.243 64.329 62.300 -0.357 0.000 1.038 177 V CB -1.836 29.787 31.823 -0.334 0.000 0.651 177 V HN 0.314 nan 8.190 nan 0.000 0.450 178 P HA -0.131 nan 4.420 nan 0.000 0.216 178 P C 1.785 179.039 177.300 -0.076 0.000 1.150 178 P CA 1.329 64.434 63.100 0.009 0.000 0.837 178 P CB -0.114 31.629 31.700 0.071 0.000 0.786 179 K N -0.854 119.407 120.400 -0.232 0.000 2.097 179 K HA -0.083 4.306 4.320 0.114 0.000 0.206 179 K C 2.099 178.489 176.600 -0.349 0.000 1.049 179 K CA 0.986 57.117 56.287 -0.261 0.000 0.933 179 K CB -1.596 30.743 32.500 -0.268 0.000 0.717 179 K HN 0.122 nan 8.250 nan 0.000 0.442 180 L N -0.196 120.665 121.223 -0.602 0.000 2.027 180 L HA 0.007 4.415 4.340 0.114 0.000 0.206 180 L C 2.011 178.743 176.870 -0.229 0.000 1.074 180 L CA 1.770 56.340 54.840 -0.450 0.000 0.745 180 L CB -0.809 40.946 42.059 -0.507 0.000 0.898 180 L HN 0.303 nan 8.230 nan 0.000 0.433 181 Y N 0.407 120.586 120.300 -0.202 0.000 2.224 181 Y HA -0.242 4.376 4.550 0.114 0.000 0.289 181 Y C 2.588 178.442 175.900 -0.077 0.000 1.146 181 Y CA 1.872 59.904 58.100 -0.113 0.000 1.182 181 Y CB -0.211 38.200 38.460 -0.081 0.000 0.983 181 Y HN 0.336 nan 8.280 nan 0.000 0.524 182 E N -0.192 120.033 120.200 0.042 0.000 2.085 182 E HA -0.318 4.100 4.350 0.114 0.000 0.194 182 E C 2.176 178.769 176.600 -0.012 0.000 0.994 182 E CA 1.315 57.721 56.400 0.010 0.000 0.801 182 E CB -0.202 29.495 29.700 -0.004 0.000 0.743 182 E HN 0.538 nan 8.360 nan 0.000 0.453 183 Q N 0.611 120.387 119.800 -0.040 0.000 2.096 183 Q HA -0.182 4.226 4.340 0.114 0.000 0.204 183 Q C 2.095 178.076 176.000 -0.030 0.000 0.982 183 Q CA 1.147 56.932 55.803 -0.030 0.000 0.850 183 Q CB -0.006 28.713 28.738 -0.032 0.000 0.901 183 Q HN 0.309 nan 8.270 nan 0.000 0.422 184 L N 0.482 121.671 121.223 -0.057 0.000 2.478 184 L HA -0.027 4.382 4.340 0.114 0.000 0.223 184 L C 1.814 178.678 176.870 -0.010 0.000 1.140 184 L CA 0.737 55.548 54.840 -0.048 0.000 0.842 184 L CB -0.030 41.959 42.059 -0.118 0.000 0.953 184 L HN 0.201 nan 8.230 nan 0.000 0.452 185 S N -1.039 114.663 115.700 0.004 0.000 2.618 185 S HA 0.389 4.927 4.470 0.114 0.000 0.242 185 S C 0.462 175.069 174.600 0.012 0.000 0.972 185 S CA -0.167 58.045 58.200 0.019 0.000 1.004 185 S CB 0.081 63.302 63.200 0.034 0.000 0.778 185 S HN 0.237 nan 8.310 nan 0.000 0.459 186 G N 0.000 108.803 108.800 0.005 0.000 5.446 186 G HA2 0.000 4.028 3.960 0.114 0.000 0.244 186 G HA3 0.000 4.028 3.960 0.114 0.000 0.244 186 G CA 0.000 45.102 45.100 0.004 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925