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 1g0u_1_S DATA FIRST_RESID 7 DATA SEQUENCE NYDGDTVTFS PTGRLFQVEY ALEAIKQGSV TVGLRSNTHA VLVALKRNAD DATA SEQUENCE ELSSXXYQKK IIKCDEHMGL SLAGLAPDAR VLSNYLRQQC NYSSLVFNRK DATA SEQUENCE LAVERAGHLL CDKAQKNTQS AGGRPYGVGL LIIGYDKSGA HLLEFQPSGN DATA SEQUENCE VTELYGTAIG ARSQGAKTYL ERTIXXDGNP DELIKAGVEA ISQSLRDEXS DATA SEQUENCE LXNLSIAIVG KDTPFTIYDG EAVAKYI 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.288 175.510 -0.370 0.000 1.280 7 N CA 0.000 52.856 53.050 -0.324 0.000 0.885 7 N CB 0.000 38.199 38.487 -0.481 0.000 1.341 8 Y N 2.318 122.542 120.300 -0.126 0.000 2.493 8 Y HA 0.274 4.824 4.550 -0.000 0.000 0.275 8 Y C 0.659 176.494 175.900 -0.107 0.000 1.183 8 Y CA 0.430 58.474 58.100 -0.092 0.000 1.258 8 Y CB 0.514 38.941 38.460 -0.055 0.000 1.108 8 Y HN 0.625 nan 8.280 nan 0.000 0.521 9 D N -1.916 118.458 120.400 -0.044 0.000 2.593 9 D HA 0.155 4.795 4.640 -0.000 0.000 0.241 9 D C 1.529 177.860 176.300 0.053 0.000 1.257 9 D CA 0.097 54.090 54.000 -0.010 0.000 0.828 9 D CB -0.076 40.713 40.800 -0.018 0.000 1.049 9 D HN 0.279 nan 8.370 nan 0.000 0.490 10 G N 0.390 109.207 108.800 0.028 0.000 2.453 10 G HA2 0.087 4.047 3.960 -0.000 0.000 0.215 10 G HA3 0.087 4.047 3.960 -0.000 0.000 0.215 10 G C 0.053 174.966 174.900 0.022 0.000 1.147 10 G CA 0.504 45.618 45.100 0.023 0.000 0.802 10 G HN 0.483 nan 8.290 nan 0.000 0.535 11 D N -2.966 117.443 120.400 0.015 0.000 2.759 11 D HA 0.397 5.037 4.640 -0.000 0.000 0.321 11 D C 0.230 176.514 176.300 -0.027 0.000 1.267 11 D CA -0.480 53.517 54.000 -0.006 0.000 0.933 11 D CB 0.444 41.235 40.800 -0.015 0.000 1.431 11 D HN -0.163 nan 8.370 nan 0.000 0.504 12 T N -1.010 113.510 114.554 -0.056 0.000 3.081 12 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 12 T C 1.324 175.925 174.700 -0.164 0.000 1.100 12 T CA -0.088 61.950 62.100 -0.103 0.000 1.038 12 T CB 0.152 68.964 68.868 -0.094 0.000 0.962 12 T HN 0.201 nan 8.240 nan 0.000 0.516 13 V N 2.307 122.150 119.914 -0.117 0.000 3.646 13 V HA 0.166 4.286 4.120 -0.000 0.000 0.277 13 V C 0.058 176.081 176.094 -0.120 0.000 1.274 13 V CA 0.764 62.984 62.300 -0.133 0.000 1.164 13 V CB -0.682 31.099 31.823 -0.069 0.000 0.926 13 V HN 0.395 nan 8.190 nan 0.000 0.442 14 T N 0.954 115.450 114.554 -0.098 0.000 2.815 14 T HA 0.450 4.800 4.350 -0.000 0.000 0.289 14 T C -0.777 173.953 174.700 0.049 0.000 1.000 14 T CA -0.197 61.915 62.100 0.020 0.000 0.958 14 T CB 0.940 69.876 68.868 0.115 0.000 0.944 14 T HN 0.035 nan 8.240 nan 0.000 0.442 15 F N 2.829 122.812 119.950 0.055 0.000 2.375 15 F HA 0.460 4.987 4.527 -0.000 0.000 0.333 15 F C 1.500 177.290 175.800 -0.015 0.000 1.104 15 F CA -0.662 57.345 58.000 0.012 0.000 1.149 15 F CB 1.051 40.038 39.000 -0.022 0.000 1.190 15 F HN 0.589 nan 8.300 nan 0.000 0.533 16 S N 2.717 118.534 115.700 0.194 0.000 2.632 16 S HA 0.366 4.836 4.470 -0.000 0.000 0.267 16 S C -1.991 172.429 174.600 -0.300 0.000 1.193 16 S CA -0.873 57.245 58.200 -0.136 0.000 1.003 16 S CB 0.701 64.065 63.200 0.272 0.000 1.073 16 S HN 0.398 nan 8.310 nan 0.000 0.553 17 P HA 0.114 nan 4.420 nan 0.000 0.231 17 P C 0.906 178.119 177.300 -0.145 0.000 1.168 17 P CA 0.819 63.752 63.100 -0.277 0.000 0.779 17 P CB -0.188 31.356 31.700 -0.259 0.000 0.844 18 T N -5.011 109.483 114.554 -0.100 0.000 3.144 18 T HA 0.367 4.717 4.350 -0.000 0.000 0.249 18 T C 1.316 175.950 174.700 -0.111 0.000 1.089 18 T CA 0.221 62.275 62.100 -0.076 0.000 0.989 18 T CB -0.665 68.185 68.868 -0.030 0.000 0.992 18 T HN 0.171 nan 8.240 nan 0.000 0.540 19 G N 1.834 110.550 108.800 -0.140 0.000 2.212 19 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.255 19 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.255 19 G C -0.109 174.743 174.900 -0.080 0.000 1.062 19 G CA -0.398 44.560 45.100 -0.237 0.000 0.815 19 G HN 0.681 nan 8.290 nan 0.000 0.497 20 R N -1.222 119.285 120.500 0.012 0.000 2.828 20 R HA 0.799 5.139 4.340 -0.000 0.000 0.264 20 R C -0.014 176.304 176.300 0.029 0.000 1.022 20 R CA -0.966 55.086 56.100 -0.080 0.000 1.021 20 R CB 1.388 31.438 30.300 -0.417 0.000 1.163 20 R HN 0.144 nan 8.270 nan 0.000 0.494 21 L N 2.689 123.845 121.223 -0.112 0.000 2.337 21 L HA 0.302 4.642 4.340 -0.000 0.000 0.269 21 L C 0.219 176.932 176.870 -0.261 0.000 1.018 21 L CA -0.332 54.439 54.840 -0.116 0.000 0.876 21 L CB 0.736 42.714 42.059 -0.136 0.000 1.236 21 L HN 0.660 nan 8.230 nan 0.000 0.436 22 F N 0.490 120.305 119.950 -0.224 0.000 2.069 22 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 22 F C 2.483 177.862 175.800 -0.701 0.000 1.113 22 F CA 1.396 59.088 58.000 -0.513 0.000 1.214 22 F CB -0.029 38.610 39.000 -0.602 0.000 0.978 22 F HN 0.562 nan 8.300 nan 0.000 0.474 23 Q N 0.340 119.971 119.800 -0.282 0.000 2.133 23 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 23 Q C 2.562 178.513 176.000 -0.081 0.000 0.991 23 Q CA 1.737 57.448 55.803 -0.152 0.000 0.867 23 Q CB -1.051 27.656 28.738 -0.051 0.000 0.911 23 Q HN 0.319 nan 8.270 nan 0.000 0.417 24 V N 1.401 121.253 119.914 -0.103 0.000 2.233 24 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 24 V C 2.231 178.294 176.094 -0.052 0.000 1.050 24 V CA 2.109 64.371 62.300 -0.065 0.000 1.010 24 V CB -0.665 31.107 31.823 -0.086 0.000 0.637 24 V HN 0.413 nan 8.190 nan 0.000 0.444 25 E N -0.654 119.475 120.200 -0.119 0.000 2.070 25 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 25 E C 2.258 178.930 176.600 0.121 0.000 1.004 25 E CA 1.850 58.212 56.400 -0.064 0.000 0.805 25 E CB -0.312 29.277 29.700 -0.185 0.000 0.744 25 E HN 0.637 nan 8.360 nan 0.000 0.451 26 Y N 0.452 120.780 120.300 0.046 0.000 2.224 26 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 26 Y C 2.456 178.375 175.900 0.032 0.000 1.146 26 Y CA 0.542 58.676 58.100 0.057 0.000 1.182 26 Y CB -1.172 37.336 38.460 0.079 0.000 0.983 26 Y HN 0.038 nan 8.280 nan 0.000 0.524 27 A N 0.139 123.065 122.820 0.177 0.000 1.865 27 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 27 A C 2.228 179.857 177.584 0.075 0.000 1.191 27 A CA 1.719 53.819 52.037 0.104 0.000 0.623 27 A CB -1.121 17.920 19.000 0.068 0.000 0.826 27 A HN 0.328 nan 8.150 nan 0.000 0.444 28 L N -0.387 120.867 121.223 0.051 0.000 2.129 28 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 28 L C 2.329 179.224 176.870 0.042 0.000 1.087 28 L CA 2.131 56.984 54.840 0.022 0.000 0.757 28 L CB -0.719 41.339 42.059 -0.002 0.000 0.896 28 L HN 0.460 nan 8.230 nan 0.000 0.434 29 E N -0.668 119.577 120.200 0.075 0.000 2.347 29 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 29 E C 2.212 178.841 176.600 0.047 0.000 1.008 29 E CA 0.838 57.276 56.400 0.064 0.000 0.852 29 E CB -0.080 29.669 29.700 0.082 0.000 0.783 29 E HN 0.413 nan 8.360 nan 0.000 0.505 30 A N 0.216 123.069 122.820 0.055 0.000 2.015 30 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 30 A C 2.081 179.689 177.584 0.041 0.000 1.163 30 A CA 1.021 53.085 52.037 0.046 0.000 0.646 30 A CB -0.506 18.527 19.000 0.056 0.000 0.806 30 A HN 0.312 nan 8.150 nan 0.000 0.448 31 I N -0.749 119.846 120.570 0.041 0.000 2.163 31 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 31 I C 2.252 178.388 176.117 0.032 0.000 1.081 31 I CA 1.579 62.901 61.300 0.037 0.000 1.353 31 I CB -0.352 37.664 38.000 0.027 0.000 1.054 31 I HN 0.110 nan 8.210 nan 0.000 0.407 32 K N 0.603 121.020 120.400 0.028 0.000 2.293 32 K HA -0.225 4.095 4.320 -0.000 0.000 0.204 32 K C 1.777 178.390 176.600 0.022 0.000 1.045 32 K CA 0.999 57.301 56.287 0.024 0.000 0.933 32 K CB -0.231 32.283 32.500 0.023 0.000 0.736 32 K HN 0.325 nan 8.250 nan 0.000 0.463 33 Q N 0.089 119.902 119.800 0.022 0.000 2.217 33 Q HA 0.118 4.458 4.340 -0.000 0.000 0.226 33 Q C -0.341 175.671 176.000 0.021 0.000 0.875 33 Q CA -0.223 55.591 55.803 0.018 0.000 0.974 33 Q CB 0.342 29.088 28.738 0.013 0.000 1.079 33 Q HN 0.251 nan 8.270 nan 0.000 0.463 34 G N -0.352 108.464 108.800 0.026 0.000 2.473 34 G HA2 0.316 4.276 3.960 -0.000 0.000 0.321 34 G HA3 0.316 4.276 3.960 -0.000 0.000 0.321 34 G C -1.035 173.884 174.900 0.032 0.000 1.200 34 G CA -0.476 44.642 45.100 0.030 0.000 0.963 34 G HN 0.128 nan 8.290 nan 0.000 0.483 35 S N -1.087 114.634 115.700 0.036 0.000 2.576 35 S HA 0.177 4.647 4.470 -0.000 0.000 0.272 35 S C 0.668 175.292 174.600 0.040 0.000 1.352 35 S CA -0.397 57.827 58.200 0.040 0.000 1.021 35 S CB 0.979 64.210 63.200 0.052 0.000 0.887 35 S HN 0.918 nan 8.310 nan 0.000 0.542 36 V N 3.462 123.397 119.914 0.036 0.000 2.811 36 V HA 0.525 4.645 4.120 -0.000 0.000 0.302 36 V C 0.309 176.423 176.094 0.033 0.000 1.063 36 V CA 0.471 62.790 62.300 0.032 0.000 1.088 36 V CB 1.355 33.192 31.823 0.024 0.000 0.982 36 V HN 0.976 nan 8.190 nan 0.000 0.485 37 T N 5.090 119.664 114.554 0.034 0.000 2.921 37 T HA 0.622 4.972 4.350 -0.000 0.000 0.297 37 T C -1.166 173.553 174.700 0.032 0.000 1.013 37 T CA -0.393 61.727 62.100 0.034 0.000 0.990 37 T CB 1.286 70.182 68.868 0.046 0.000 1.023 37 T HN 0.616 nan 8.240 nan 0.000 0.447 38 V N 3.095 123.022 119.914 0.022 0.000 2.769 38 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 38 V C 0.724 176.838 176.094 0.033 0.000 1.058 38 V CA -0.581 61.734 62.300 0.025 0.000 0.952 38 V CB 2.017 33.841 31.823 0.003 0.000 1.019 38 V HN 1.081 nan 8.190 nan 0.000 0.445 39 G N 2.730 111.559 108.800 0.048 0.000 2.682 39 G HA2 0.815 4.775 3.960 -0.000 0.000 0.300 39 G HA3 0.815 4.775 3.960 -0.000 0.000 0.300 39 G C -1.473 173.471 174.900 0.074 0.000 1.391 39 G CA -0.586 44.549 45.100 0.059 0.000 0.990 39 G HN 1.090 nan 8.290 nan 0.000 0.501 40 L N -0.511 120.760 121.223 0.079 0.000 2.612 40 L HA 0.915 5.255 4.340 -0.000 0.000 0.256 40 L C -1.004 175.929 176.870 0.106 0.000 0.949 40 L CA -1.404 53.497 54.840 0.102 0.000 0.867 40 L CB 2.316 44.435 42.059 0.101 0.000 1.417 40 L HN 0.872 nan 8.230 nan 0.000 0.414 41 R N 0.828 121.406 120.500 0.129 0.000 2.836 41 R HA 0.894 5.234 4.340 -0.000 0.000 0.269 41 R C -0.890 175.499 176.300 0.148 0.000 1.010 41 R CA -0.008 56.172 56.100 0.132 0.000 0.930 41 R CB 2.082 32.446 30.300 0.106 0.000 1.218 41 R HN 0.946 nan 8.270 nan 0.000 0.473 42 S N -0.038 115.751 115.700 0.148 0.000 2.841 42 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 42 S C 0.145 174.825 174.600 0.133 0.000 1.044 42 S CA -0.897 57.387 58.200 0.139 0.000 0.952 42 S CB 0.641 63.923 63.200 0.138 0.000 1.331 42 S HN 0.709 nan 8.310 nan 0.000 0.610 43 N N 0.882 119.657 118.700 0.125 0.000 2.280 43 N HA 0.133 4.873 4.740 -0.000 0.000 0.192 43 N C 0.702 176.299 175.510 0.145 0.000 1.109 43 N CA 1.093 54.203 53.050 0.100 0.000 0.855 43 N CB 0.530 39.066 38.487 0.083 0.000 0.974 43 N HN 0.850 nan 8.380 nan 0.000 0.482 44 T N -3.957 110.716 114.554 0.199 0.000 3.041 44 T HA 0.241 4.591 4.350 -0.000 0.000 0.276 44 T C 0.018 174.737 174.700 0.032 0.000 0.948 44 T CA -0.021 62.201 62.100 0.203 0.000 0.885 44 T CB 0.454 69.447 68.868 0.209 0.000 1.175 44 T HN -0.019 nan 8.240 nan 0.000 0.529 45 H N 0.298 119.448 119.070 0.134 0.000 3.008 45 H HA 0.822 5.378 4.556 -0.000 0.000 0.354 45 H C -1.128 174.264 175.328 0.106 0.000 1.252 45 H CA -0.365 55.747 56.048 0.106 0.000 1.117 45 H CB 2.041 31.835 29.762 0.053 0.000 1.857 45 H HN 0.404 nan 8.280 nan 0.000 0.547 46 A N 1.305 124.255 122.820 0.218 0.000 2.408 46 A HA 0.661 4.981 4.320 -0.000 0.000 0.295 46 A C -1.428 176.212 177.584 0.094 0.000 1.040 46 A CA -0.532 51.592 52.037 0.145 0.000 0.707 46 A CB 0.940 20.025 19.000 0.142 0.000 1.235 46 A HN 0.360 nan 8.150 nan 0.000 0.418 47 V N 2.373 122.325 119.914 0.062 0.000 2.815 47 V HA 0.634 4.754 4.120 -0.000 0.000 0.314 47 V C -0.404 175.691 176.094 0.002 0.000 1.064 47 V CA -0.621 61.680 62.300 0.003 0.000 0.952 47 V CB 1.940 33.752 31.823 -0.018 0.000 1.020 47 V HN 0.784 nan 8.190 nan 0.000 0.439 48 L N 3.078 124.280 121.223 -0.036 0.000 2.404 48 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 48 L C -1.280 175.568 176.870 -0.037 0.000 0.980 48 L CA -0.579 54.256 54.840 -0.008 0.000 0.836 48 L CB 2.129 44.200 42.059 0.020 0.000 1.238 48 L HN 0.400 nan 8.230 nan 0.000 0.408 49 V N 2.606 122.504 119.914 -0.027 0.000 2.409 49 V HA 0.718 4.838 4.120 -0.000 0.000 0.291 49 V C 0.034 176.121 176.094 -0.011 0.000 1.020 49 V CA -0.502 61.773 62.300 -0.041 0.000 0.848 49 V CB 1.567 33.354 31.823 -0.060 0.000 0.990 49 V HN 0.793 nan 8.190 nan 0.000 0.430 50 A N 5.039 127.859 122.820 -0.001 0.000 2.335 50 A HA 0.772 5.092 4.320 -0.000 0.000 0.304 50 A C -0.929 176.670 177.584 0.026 0.000 1.118 50 A CA -0.618 51.432 52.037 0.021 0.000 0.757 50 A CB 1.206 20.229 19.000 0.037 0.000 1.188 50 A HN 0.887 nan 8.150 nan 0.000 0.460 51 L N 2.890 124.133 121.223 0.032 0.000 2.369 51 L HA 0.295 4.635 4.340 -0.000 0.000 0.279 51 L C 0.264 177.185 176.870 0.084 0.000 1.108 51 L CA 0.517 55.386 54.840 0.048 0.000 0.852 51 L CB -0.091 41.995 42.059 0.044 0.000 1.169 51 L HN 0.640 nan 8.230 nan 0.000 0.452 52 K N 4.921 125.394 120.400 0.122 0.000 2.126 52 K HA 0.393 4.713 4.320 -0.000 0.000 0.257 52 K C -0.354 176.410 176.600 0.273 0.000 1.007 52 K CA -0.629 55.771 56.287 0.188 0.000 0.928 52 K CB 1.091 33.722 32.500 0.219 0.000 1.013 52 K HN 0.587 nan 8.250 nan 0.000 0.473 53 R N 1.657 122.251 120.500 0.157 0.000 2.711 53 R HA 0.196 4.536 4.340 -0.000 0.000 0.284 53 R C -1.082 175.092 176.300 -0.210 0.000 0.968 53 R CA -0.731 55.379 56.100 0.016 0.000 0.924 53 R CB 0.905 31.208 30.300 0.005 0.000 1.162 53 R HN 0.805 nan 8.270 nan 0.000 0.465 54 N N 2.657 121.110 118.700 -0.411 0.000 2.284 54 N HA 0.256 4.996 4.740 -0.000 0.000 0.300 54 N C -0.593 174.766 175.510 -0.252 0.000 1.047 54 N CA -0.563 52.171 53.050 -0.527 0.000 0.821 54 N CB 2.095 39.954 38.487 -1.046 0.000 1.337 54 N HN 0.594 nan 8.380 nan 0.000 0.482 55 A N 1.266 123.980 122.820 -0.177 0.000 1.984 55 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 55 A C 0.211 177.743 177.584 -0.087 0.000 1.173 55 A CA 0.905 52.881 52.037 -0.102 0.000 0.673 55 A CB -0.025 18.933 19.000 -0.068 0.000 0.830 55 A HN 0.785 nan 8.150 nan 0.000 0.453 56 D N -2.762 117.577 120.400 -0.101 0.000 2.664 56 D HA 0.284 4.924 4.640 -0.000 0.000 0.292 56 D C -0.712 175.540 176.300 -0.079 0.000 1.214 56 D CA -0.398 53.561 54.000 -0.069 0.000 0.932 56 D CB 1.087 41.861 40.800 -0.042 0.000 1.420 56 D HN -0.064 nan 8.370 nan 0.000 0.471 57 E N -0.022 120.156 120.200 -0.038 0.000 2.445 57 E HA 0.116 4.466 4.350 -0.000 0.000 0.189 57 E C 0.575 177.182 176.600 0.011 0.000 1.069 57 E CA 0.312 56.706 56.400 -0.010 0.000 0.871 57 E CB 0.092 29.799 29.700 0.011 0.000 0.991 57 E HN 0.093 nan 8.360 nan 0.000 0.481 58 L N -0.717 120.503 121.223 -0.004 0.000 2.858 58 L HA 0.264 4.604 4.340 -0.000 0.000 0.251 58 L C 0.565 177.441 176.870 0.010 0.000 1.149 58 L CA 0.038 54.884 54.840 0.011 0.000 0.955 58 L CB 0.076 42.139 42.059 0.006 0.000 1.289 58 L HN -0.003 nan 8.230 nan 0.000 0.542 59 S N -1.886 113.805 115.700 -0.014 0.000 2.677 59 S HA 0.750 5.220 4.470 -0.000 0.000 0.290 59 S C 0.441 175.057 174.600 0.026 0.000 1.124 59 S CA -0.055 58.137 58.200 -0.013 0.000 1.017 59 S CB 1.240 64.410 63.200 -0.050 0.000 1.215 59 S HN 0.184 nan 8.310 nan 0.000 0.524 64 Q N 3.965 123.830 119.800 0.107 0.000 3.130 64 Q HA -0.117 4.223 4.340 -0.000 0.000 0.382 64 Q C -0.005 176.048 176.000 0.089 0.000 1.060 64 Q CA 0.582 56.431 55.803 0.078 0.000 1.211 64 Q CB 0.601 29.367 28.738 0.046 0.000 1.041 64 Q HN 0.637 nan 8.270 nan 0.000 0.440 65 K N 4.117 124.563 120.400 0.076 0.000 2.419 65 K HA 0.008 4.328 4.320 -0.000 0.000 0.282 65 K C -0.055 176.584 176.600 0.066 0.000 1.056 65 K CA 0.030 56.359 56.287 0.070 0.000 1.035 65 K CB 0.789 33.326 32.500 0.062 0.000 0.921 65 K HN 0.399 nan 8.250 nan 0.000 0.472 66 K N 2.820 123.261 120.400 0.068 0.000 2.361 66 K HA 0.192 4.512 4.320 -0.000 0.000 0.194 66 K C 0.273 176.917 176.600 0.073 0.000 1.032 66 K CA 0.202 56.529 56.287 0.067 0.000 1.048 66 K CB 0.283 32.822 32.500 0.065 0.000 0.842 66 K HN 0.615 nan 8.250 nan 0.000 0.526 67 I N 2.060 122.678 120.570 0.081 0.000 2.378 67 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 67 I C -0.419 175.773 176.117 0.125 0.000 0.992 67 I CA -0.747 60.623 61.300 0.118 0.000 1.154 67 I CB 1.393 39.464 38.000 0.119 0.000 1.315 67 I HN -0.198 nan 8.210 nan 0.000 0.448 68 I N 6.012 126.649 120.570 0.111 0.000 2.498 68 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 68 I C -0.219 175.833 176.117 -0.109 0.000 1.032 68 I CA -0.785 60.534 61.300 0.032 0.000 1.073 68 I CB 2.189 40.182 38.000 -0.013 0.000 1.251 68 I HN 0.500 nan 8.210 nan 0.000 0.426 69 K N 4.510 124.819 120.400 -0.152 0.000 2.276 69 K HA 0.316 4.636 4.320 -0.000 0.000 0.283 69 K C -0.029 176.334 176.600 -0.395 0.000 1.044 69 K CA -0.370 55.593 56.287 -0.540 0.000 0.944 69 K CB 1.170 33.580 32.500 -0.151 0.000 1.012 69 K HN 0.792 nan 8.250 nan 0.000 0.472 70 C N 2.833 121.826 119.300 -0.511 0.000 3.019 70 C HA 0.294 4.754 4.460 -0.000 0.000 0.295 70 C C 0.010 174.874 174.990 -0.210 0.000 1.256 70 C CA -0.192 58.648 59.018 -0.297 0.000 1.706 70 C CB -0.484 27.083 27.740 -0.289 0.000 2.153 70 C HN 0.933 nan 8.230 nan 0.000 0.618 71 D N -1.316 118.947 120.400 -0.228 0.000 2.755 71 D HA 0.065 4.705 4.640 -0.000 0.000 0.277 71 D C 0.080 176.374 176.300 -0.011 0.000 1.261 71 D CA -0.324 53.646 54.000 -0.051 0.000 0.759 71 D CB 0.600 41.452 40.800 0.086 0.000 1.279 71 D HN -0.166 nan 8.370 nan 0.000 0.420 72 E N -0.350 119.911 120.200 0.100 0.000 2.333 72 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 72 E C 0.772 177.502 176.600 0.218 0.000 1.007 72 E CA 1.096 57.576 56.400 0.134 0.000 0.845 72 E CB -0.293 29.470 29.700 0.105 0.000 0.766 72 E HN 0.577 nan 8.360 nan 0.000 0.507 73 H N -2.339 116.760 119.070 0.050 0.000 2.674 73 H HA 0.514 5.070 4.556 -0.000 0.000 0.274 73 H C 0.458 175.841 175.328 0.091 0.000 1.121 73 H CA -0.392 55.717 56.048 0.100 0.000 1.132 73 H CB 0.432 30.247 29.762 0.089 0.000 1.606 73 H HN -0.097 nan 8.280 nan 0.000 0.558 74 M N 0.507 119.911 119.600 -0.327 0.000 2.562 74 M HA 0.539 5.019 4.480 -0.000 0.000 0.281 74 M C -1.834 174.001 176.300 -0.775 0.000 1.195 74 M CA -0.338 54.700 55.300 -0.436 0.000 0.888 74 M CB 2.296 34.499 32.600 -0.663 0.000 1.731 74 M HN 0.402 nan 8.290 nan 0.000 0.493 75 G N 2.573 110.983 108.800 -0.650 0.000 2.550 75 G HA2 0.698 4.658 3.960 -0.000 0.000 0.293 75 G HA3 0.698 4.658 3.960 -0.000 0.000 0.293 75 G C -2.288 172.519 174.900 -0.156 0.000 1.402 75 G CA -0.720 43.838 45.100 -0.903 0.000 0.784 75 G HN 1.143 nan 8.290 nan 0.000 0.482 76 L N -1.759 119.434 121.223 -0.050 0.000 2.540 76 L HA 0.941 5.281 4.340 -0.000 0.000 0.256 76 L C -0.626 176.301 176.870 0.095 0.000 1.001 76 L CA -0.930 53.937 54.840 0.045 0.000 0.843 76 L CB 1.969 44.014 42.059 -0.023 0.000 1.436 76 L HN 0.875 nan 8.230 nan 0.000 0.410 77 S N 2.028 117.784 115.700 0.093 0.000 2.472 77 S HA 0.796 5.266 4.470 -0.000 0.000 0.303 77 S C -0.532 174.114 174.600 0.077 0.000 1.099 77 S CA -0.743 57.509 58.200 0.087 0.000 1.077 77 S CB 1.733 64.982 63.200 0.081 0.000 1.031 77 S HN 0.857 nan 8.310 nan 0.000 0.487 78 L N 0.098 121.365 121.223 0.073 0.000 2.333 78 L HA 1.062 5.402 4.340 -0.000 0.000 0.269 78 L C -0.574 176.340 176.870 0.073 0.000 1.010 78 L CA -1.109 53.777 54.840 0.077 0.000 0.818 78 L CB 1.637 43.738 42.059 0.071 0.000 1.306 78 L HN 0.918 nan 8.230 nan 0.000 0.430 79 A N 1.264 124.130 122.820 0.077 0.000 2.476 79 A HA 0.897 5.217 4.320 -0.000 0.000 0.280 79 A C 0.020 177.645 177.584 0.067 0.000 1.081 79 A CA 0.279 52.355 52.037 0.065 0.000 0.753 79 A CB 0.544 19.578 19.000 0.057 0.000 1.248 79 A HN 1.842 nan 8.150 nan 0.000 0.424 80 G N 0.366 109.202 108.800 0.061 0.000 2.225 80 G HA2 0.157 4.117 3.960 -0.000 0.000 0.203 80 G HA3 0.157 4.117 3.960 -0.000 0.000 0.203 80 G C -0.849 174.088 174.900 0.060 0.000 1.335 80 G CA -0.570 44.567 45.100 0.061 0.000 1.183 80 G HN 1.084 nan 8.290 nan 0.000 0.488 81 L N 2.183 123.448 121.223 0.069 0.000 2.536 81 L HA 0.396 4.736 4.340 -0.000 0.000 0.282 81 L C 2.238 179.150 176.870 0.071 0.000 1.147 81 L CA 0.327 55.205 54.840 0.063 0.000 0.936 81 L CB 0.490 42.588 42.059 0.065 0.000 1.279 81 L HN 0.938 nan 8.230 nan 0.000 0.461 82 A N 5.888 128.743 122.820 0.057 0.000 1.894 82 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 82 A C -0.260 177.360 177.584 0.060 0.000 1.237 82 A CA 1.922 53.992 52.037 0.055 0.000 0.660 82 A CB -1.597 17.429 19.000 0.043 0.000 0.835 82 A HN 0.599 nan 8.150 nan 0.000 0.461 83 P HA -0.196 nan 4.420 nan 0.000 0.217 83 P C 0.546 177.895 177.300 0.082 0.000 1.162 83 P CA 1.862 64.994 63.100 0.054 0.000 0.901 83 P CB -0.242 31.481 31.700 0.039 0.000 0.793 84 D N -1.100 119.366 120.400 0.110 0.000 2.149 84 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 84 D C 2.003 178.402 176.300 0.166 0.000 0.990 84 D CA 1.619 55.741 54.000 0.204 0.000 0.839 84 D CB -1.020 39.941 40.800 0.269 0.000 0.948 84 D HN 0.101 nan 8.370 nan 0.000 0.460 85 A N 0.672 123.558 122.820 0.111 0.000 1.902 85 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 85 A C 2.164 179.772 177.584 0.040 0.000 1.181 85 A CA 1.725 53.802 52.037 0.066 0.000 0.623 85 A CB -0.527 18.511 19.000 0.063 0.000 0.818 85 A HN 0.152 nan 8.150 nan 0.000 0.443 86 R N -0.410 120.121 120.500 0.051 0.000 2.070 86 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 86 R C 1.983 178.309 176.300 0.043 0.000 1.137 86 R CA 1.872 57.995 56.100 0.038 0.000 0.945 86 R CB -0.524 29.800 30.300 0.040 0.000 0.845 86 R HN 0.272 nan 8.270 nan 0.000 0.430 87 V N 1.523 121.480 119.914 0.072 0.000 2.282 87 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 87 V C 2.406 178.530 176.094 0.050 0.000 1.057 87 V CA 1.970 64.325 62.300 0.090 0.000 1.032 87 V CB -0.419 31.504 31.823 0.167 0.000 0.645 87 V HN 0.356 nan 8.190 nan 0.000 0.447 88 L N 0.516 121.731 121.223 -0.012 0.000 2.056 88 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 88 L C 2.737 179.567 176.870 -0.065 0.000 1.078 88 L CA 1.776 56.535 54.840 -0.135 0.000 0.749 88 L CB -0.707 41.173 42.059 -0.299 0.000 0.901 88 L HN 0.558 nan 8.230 nan 0.000 0.433 89 S N -0.726 114.944 115.700 -0.049 0.000 2.355 89 S HA -0.225 4.245 4.470 -0.000 0.000 0.222 89 S C 1.854 176.434 174.600 -0.033 0.000 1.031 89 S CA 1.332 59.497 58.200 -0.057 0.000 0.993 89 S CB -0.720 62.450 63.200 -0.051 0.000 0.859 89 S HN 0.426 nan 8.310 nan 0.000 0.453 90 N N 0.565 119.266 118.700 0.001 0.000 2.061 90 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 90 N C 1.711 177.234 175.510 0.022 0.000 1.030 90 N CA 1.810 54.866 53.050 0.010 0.000 0.856 90 N CB -0.390 38.116 38.487 0.032 0.000 1.023 90 N HN 0.653 nan 8.380 nan 0.000 0.424 91 Y N 1.194 121.450 120.300 -0.074 0.000 2.224 91 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 91 Y C 2.305 178.148 175.900 -0.095 0.000 1.146 91 Y CA 1.047 59.098 58.100 -0.082 0.000 1.182 91 Y CB -0.359 38.035 38.460 -0.110 0.000 0.983 91 Y HN 0.036 nan 8.280 nan 0.000 0.524 92 L N 0.752 121.954 121.223 -0.035 0.000 2.056 92 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 92 L C 2.408 179.179 176.870 -0.164 0.000 1.078 92 L CA 1.589 56.349 54.840 -0.134 0.000 0.749 92 L CB -0.646 41.352 42.059 -0.102 0.000 0.901 92 L HN 0.122 nan 8.230 nan 0.000 0.433 93 R N -1.040 119.387 120.500 -0.122 0.000 2.083 93 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 93 R C 2.247 178.488 176.300 -0.098 0.000 1.137 93 R CA 1.921 57.961 56.100 -0.100 0.000 0.951 93 R CB -0.449 29.808 30.300 -0.072 0.000 0.851 93 R HN 0.534 nan 8.270 nan 0.000 0.434 94 Q N 0.157 119.881 119.800 -0.127 0.000 2.030 94 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 94 Q C 2.246 178.164 176.000 -0.136 0.000 0.986 94 Q CA 1.330 57.060 55.803 -0.122 0.000 0.843 94 Q CB -0.049 28.595 28.738 -0.157 0.000 0.904 94 Q HN 0.338 nan 8.270 nan 0.000 0.420 95 Q N -0.217 119.411 119.800 -0.287 0.000 2.170 95 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 95 Q C 2.223 178.199 176.000 -0.040 0.000 0.976 95 Q CA 0.971 56.641 55.803 -0.223 0.000 0.858 95 Q CB -0.490 28.014 28.738 -0.391 0.000 0.907 95 Q HN 0.451 nan 8.270 nan 0.000 0.433 96 C N 0.921 120.192 119.300 -0.048 0.000 2.453 96 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 96 C C 2.572 177.594 174.990 0.053 0.000 1.262 96 C CA 0.548 59.583 59.018 0.028 0.000 1.718 96 C CB -1.242 26.509 27.740 0.017 0.000 2.031 96 C HN 0.613 nan 8.230 nan 0.000 0.480 97 N N -0.922 117.795 118.700 0.029 0.000 2.069 97 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 97 N C 1.780 177.330 175.510 0.067 0.000 1.031 97 N CA 1.540 54.610 53.050 0.032 0.000 0.852 97 N CB -0.289 38.206 38.487 0.015 0.000 1.018 97 N HN 0.678 nan 8.380 nan 0.000 0.423 98 Y N 1.283 121.563 120.300 -0.034 0.000 2.165 98 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 98 Y C 2.879 178.809 175.900 0.051 0.000 1.155 98 Y CA 1.763 59.856 58.100 -0.012 0.000 1.164 98 Y CB -0.551 37.897 38.460 -0.020 0.000 0.978 98 Y HN -0.011 nan 8.280 nan 0.000 0.513 99 S N -1.021 114.826 115.700 0.246 0.000 2.368 99 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 99 S C 2.252 176.915 174.600 0.105 0.000 1.030 99 S CA 1.566 59.905 58.200 0.233 0.000 0.999 99 S CB -0.591 62.704 63.200 0.159 0.000 0.844 99 S HN 0.586 nan 8.310 nan 0.000 0.459 100 S N 1.491 117.210 115.700 0.031 0.000 2.343 100 S HA -0.007 4.463 4.470 -0.000 0.000 0.219 100 S C 1.827 176.389 174.600 -0.064 0.000 1.033 100 S CA 1.496 59.688 58.200 -0.014 0.000 1.014 100 S CB -0.608 62.581 63.200 -0.018 0.000 0.915 100 S HN 0.446 nan 8.310 nan 0.000 0.435 101 L N 1.021 122.179 121.223 -0.107 0.000 1.989 101 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 101 L C 2.307 179.015 176.870 -0.271 0.000 1.071 101 L CA 1.180 55.920 54.840 -0.167 0.000 0.749 101 L CB -0.797 41.160 42.059 -0.171 0.000 0.890 101 L HN 0.215 nan 8.230 nan 0.000 0.431 102 V N -1.806 117.834 119.914 -0.457 0.000 2.788 102 V HA -0.134 3.986 4.120 -0.000 0.000 0.251 102 V C 1.373 177.013 176.094 -0.757 0.000 1.068 102 V CA 1.443 63.310 62.300 -0.721 0.000 1.090 102 V CB -0.256 30.837 31.823 -1.217 0.000 0.710 102 V HN 0.309 nan 8.190 nan 0.000 0.467 103 F N -1.200 118.650 119.950 -0.165 0.000 2.798 103 F HA 0.360 4.887 4.527 0.000 0.000 0.328 103 F C 1.123 176.875 175.800 -0.079 0.000 1.098 103 F CA -0.125 57.816 58.000 -0.098 0.000 1.172 103 F CB -0.161 38.799 39.000 -0.067 0.000 1.072 103 F HN 0.066 nan 8.300 nan 0.000 0.555 104 N N 2.074 120.801 118.700 0.046 0.000 2.721 104 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 104 N C 0.047 175.570 175.510 0.023 0.000 1.072 104 N CA 0.155 53.211 53.050 0.010 0.000 0.710 104 N CB -0.279 38.206 38.487 -0.005 0.000 0.993 104 N HN 0.361 nan 8.380 nan 0.000 0.547 105 R N 1.205 121.734 120.500 0.047 0.000 2.599 105 R HA 0.291 4.631 4.340 -0.000 0.000 0.295 105 R C -0.841 175.431 176.300 -0.046 0.000 0.963 105 R CA -0.618 55.484 56.100 0.003 0.000 0.883 105 R CB 1.008 31.318 30.300 0.017 0.000 1.171 105 R HN 0.047 nan 8.270 nan 0.000 0.450 106 K N 3.200 123.519 120.400 -0.135 0.000 2.322 106 K HA 0.097 4.417 4.320 -0.000 0.000 0.283 106 K C -0.216 176.308 176.600 -0.126 0.000 1.042 106 K CA -0.488 55.619 56.287 -0.300 0.000 0.958 106 K CB 0.725 32.869 32.500 -0.593 0.000 0.984 106 K HN 0.297 nan 8.250 nan 0.000 0.473 107 L N 3.181 124.420 121.223 0.026 0.000 2.455 107 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 107 L C -0.233 176.721 176.870 0.139 0.000 1.174 107 L CA 0.523 55.418 54.840 0.091 0.000 0.869 107 L CB 0.327 42.447 42.059 0.101 0.000 1.130 107 L HN 0.743 nan 8.230 nan 0.000 0.474 108 A N 4.827 127.651 122.820 0.006 0.000 2.488 108 A HA 0.302 4.622 4.320 -0.000 0.000 0.249 108 A C 1.301 178.798 177.584 -0.144 0.000 1.083 108 A CA -0.097 51.896 52.037 -0.072 0.000 0.768 108 A CB 0.301 19.233 19.000 -0.114 0.000 1.017 108 A HN 0.788 nan 8.150 nan 0.000 0.496 109 V N 2.457 122.225 119.914 -0.243 0.000 2.282 109 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 109 V C 2.491 178.397 176.094 -0.313 0.000 1.057 109 V CA 2.585 64.714 62.300 -0.284 0.000 1.032 109 V CB -1.019 30.591 31.823 -0.356 0.000 0.645 109 V HN 1.120 nan 8.190 nan 0.000 0.447 110 E N 0.242 120.199 120.200 -0.405 0.000 2.097 110 E HA -0.326 4.024 4.350 -0.000 0.000 0.196 110 E C 2.330 178.597 176.600 -0.554 0.000 1.000 110 E CA 1.851 57.984 56.400 -0.446 0.000 0.804 110 E CB -0.130 29.348 29.700 -0.371 0.000 0.740 110 E HN 0.486 nan 8.360 nan 0.000 0.454 111 R N 0.156 120.473 120.500 -0.304 0.000 2.081 111 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 111 R C 2.188 178.423 176.300 -0.108 0.000 1.131 111 R CA 1.532 57.550 56.100 -0.137 0.000 0.960 111 R CB -0.467 29.806 30.300 -0.045 0.000 0.856 111 R HN 0.251 nan 8.270 nan 0.000 0.436 112 A N -0.172 122.568 122.820 -0.133 0.000 1.908 112 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 112 A C 2.366 179.892 177.584 -0.096 0.000 1.181 112 A CA 1.743 53.720 52.037 -0.101 0.000 0.627 112 A CB -1.447 17.476 19.000 -0.128 0.000 0.818 112 A HN 0.561 nan 8.150 nan 0.000 0.445 113 G N -1.006 107.698 108.800 -0.159 0.000 2.459 113 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 113 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 113 G C 1.446 176.336 174.900 -0.017 0.000 1.183 113 G CA 1.216 46.248 45.100 -0.113 0.000 0.776 113 G HN 0.633 nan 8.290 nan 0.000 0.552 114 H N 0.438 119.502 119.070 -0.009 0.000 2.390 114 H HA -0.013 4.543 4.556 -0.000 0.000 0.298 114 H C 2.710 178.043 175.328 0.008 0.000 1.106 114 H CA 1.074 57.122 56.048 0.001 0.000 1.297 114 H CB -0.491 29.264 29.762 -0.011 0.000 1.375 114 H HN 0.294 nan 8.280 nan 0.000 0.509 115 L N -0.124 121.177 121.223 0.129 0.000 2.005 115 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 115 L C 2.665 179.561 176.870 0.043 0.000 1.072 115 L CA 0.760 55.676 54.840 0.127 0.000 0.744 115 L CB -0.471 41.696 42.059 0.180 0.000 0.895 115 L HN 0.161 nan 8.230 nan 0.000 0.433 116 L N -0.752 120.439 121.223 -0.053 0.000 2.042 116 L HA -0.310 4.030 4.340 -0.000 0.000 0.210 116 L C 2.974 179.783 176.870 -0.101 0.000 1.076 116 L CA 1.366 56.033 54.840 -0.289 0.000 0.749 116 L CB -0.830 40.858 42.059 -0.618 0.000 0.893 116 L HN 0.557 nan 8.230 nan 0.000 0.432 117 C N 0.900 120.258 119.300 0.096 0.000 2.413 117 C HA -0.228 4.232 4.460 -0.000 0.000 0.278 117 C C 2.466 177.505 174.990 0.082 0.000 1.224 117 C CA 1.556 60.684 59.018 0.184 0.000 1.732 117 C CB -0.770 27.065 27.740 0.159 0.000 2.050 117 C HN 0.547 nan 8.230 nan 0.000 0.463 118 D N 0.288 120.711 120.400 0.038 0.000 2.158 118 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 118 D C 2.249 178.520 176.300 -0.048 0.000 0.995 118 D CA 1.304 55.306 54.000 0.004 0.000 0.846 118 D CB -0.496 40.311 40.800 0.010 0.000 0.941 118 D HN 0.656 nan 8.370 nan 0.000 0.456 119 K N 0.258 120.572 120.400 -0.144 0.000 2.025 119 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 119 K C 2.070 178.593 176.600 -0.127 0.000 1.049 119 K CA 1.016 57.143 56.287 -0.267 0.000 0.933 119 K CB -0.038 32.081 32.500 -0.634 0.000 0.714 119 K HN 0.037 nan 8.250 nan 0.000 0.438 120 A N 1.504 124.275 122.820 -0.082 0.000 1.908 120 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 120 A C 2.113 179.777 177.584 0.132 0.000 1.181 120 A CA 1.514 53.613 52.037 0.104 0.000 0.627 120 A CB -0.682 18.487 19.000 0.283 0.000 0.818 120 A HN 0.389 nan 8.150 nan 0.000 0.445 121 Q N 0.366 120.210 119.800 0.073 0.000 2.096 121 Q HA -0.255 4.085 4.340 -0.000 0.000 0.208 121 Q C 1.890 177.912 176.000 0.036 0.000 0.993 121 Q CA 2.371 58.202 55.803 0.046 0.000 0.862 121 Q CB -0.307 28.449 28.738 0.029 0.000 0.915 121 Q HN 0.739 nan 8.270 nan 0.000 0.416 122 K N 0.046 120.467 120.400 0.034 0.000 2.152 122 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 122 K C 1.624 178.243 176.600 0.031 0.000 1.048 122 K CA 1.186 57.487 56.287 0.023 0.000 0.933 122 K CB -0.081 32.427 32.500 0.015 0.000 0.721 122 K HN 0.292 nan 8.250 nan 0.000 0.447 123 N N 0.538 119.285 118.700 0.078 0.000 2.383 123 N HA -0.043 4.697 4.740 -0.000 0.000 0.192 123 N C 0.546 176.066 175.510 0.016 0.000 1.141 123 N CA 0.937 54.018 53.050 0.052 0.000 0.851 123 N CB 0.597 39.151 38.487 0.111 0.000 0.976 123 N HN 0.261 nan 8.380 nan 0.000 0.465 124 T N -3.273 111.284 114.554 0.005 0.000 3.288 124 T HA 0.179 4.529 4.350 -0.000 0.000 0.293 124 T C 0.741 175.391 174.700 -0.083 0.000 1.008 124 T CA -0.389 61.689 62.100 -0.038 0.000 0.929 124 T CB 0.586 69.438 68.868 -0.026 0.000 1.152 124 T HN 0.017 nan 8.240 nan 0.000 0.517 125 Q N 0.005 119.765 119.800 -0.066 0.000 2.043 125 Q HA 0.386 4.726 4.340 -0.000 0.000 0.219 125 Q C -0.699 175.262 176.000 -0.066 0.000 0.762 125 Q CA -0.138 55.615 55.803 -0.084 0.000 0.943 125 Q CB 1.161 29.867 28.738 -0.053 0.000 1.194 125 Q HN 0.357 nan 8.270 nan 0.000 0.447 126 S N 0.570 116.240 115.700 -0.050 0.000 2.502 126 S HA 0.703 5.173 4.470 -0.000 0.000 0.304 126 S C -0.638 173.938 174.600 -0.040 0.000 1.097 126 S CA -0.467 57.710 58.200 -0.039 0.000 1.045 126 S CB 1.704 64.889 63.200 -0.026 0.000 1.019 126 S HN 0.395 nan 8.310 nan 0.000 0.481 127 A N 1.682 124.482 122.820 -0.034 0.000 2.546 127 A HA 0.508 4.828 4.320 -0.000 0.000 0.243 127 A C 1.513 179.081 177.584 -0.027 0.000 1.063 127 A CA 0.670 52.690 52.037 -0.029 0.000 0.757 127 A CB -0.904 18.084 19.000 -0.021 0.000 0.991 127 A HN 1.815 nan 8.150 nan 0.000 0.503 128 G N 1.512 110.296 108.800 -0.027 0.000 2.284 128 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.230 128 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.230 128 G C 1.018 175.896 174.900 -0.038 0.000 1.021 128 G CA 0.509 45.592 45.100 -0.028 0.000 0.619 128 G HN 1.931 nan 8.290 nan 0.000 0.510 129 G N -0.126 108.648 108.800 -0.044 0.000 2.563 129 G HA2 0.731 4.691 3.960 -0.000 0.000 0.283 129 G HA3 0.731 4.691 3.960 -0.000 0.000 0.283 129 G C 0.011 174.869 174.900 -0.070 0.000 1.309 129 G CA 0.117 45.179 45.100 -0.063 0.000 1.022 129 G HN 1.347 nan 8.290 nan 0.000 0.501 130 R N -0.829 119.608 120.500 -0.105 0.000 2.566 130 R HA 0.461 4.801 4.340 -0.000 0.000 0.271 130 R C -3.276 172.945 176.300 -0.132 0.000 1.071 130 R CA -1.398 54.646 56.100 -0.094 0.000 0.915 130 R CB 1.495 31.742 30.300 -0.087 0.000 1.228 130 R HN 0.261 nan 8.270 nan 0.000 0.449 131 P HA -0.009 nan 4.420 nan 0.000 0.270 131 P C -1.070 176.214 177.300 -0.028 0.000 1.227 131 P CA -0.027 63.076 63.100 0.006 0.000 0.788 131 P CB 0.232 31.953 31.700 0.036 0.000 0.926 132 Y N -0.337 119.992 120.300 0.048 0.000 2.304 132 Y HA 0.439 4.989 4.550 -0.000 0.000 0.327 132 Y C 1.594 177.534 175.900 0.067 0.000 1.209 132 Y CA 0.489 58.631 58.100 0.070 0.000 1.299 132 Y CB 0.372 38.907 38.460 0.126 0.000 1.249 132 Y HN 0.345 nan 8.280 nan 0.000 0.519 133 G N 1.807 110.717 108.800 0.183 0.000 4.373 133 G HA2 0.488 4.448 3.960 -0.000 0.000 0.337 133 G HA3 0.488 4.448 3.960 -0.000 0.000 0.337 133 G C -1.630 173.349 174.900 0.132 0.000 1.442 133 G CA -0.338 44.838 45.100 0.126 0.000 1.150 133 G HN 0.557 nan 8.290 nan 0.000 0.517 134 V N 0.358 120.370 119.914 0.164 0.000 3.108 134 V HA 0.844 4.964 4.120 -0.000 0.000 0.287 134 V C -0.233 175.967 176.094 0.176 0.000 1.436 134 V CA -0.012 62.380 62.300 0.153 0.000 1.001 134 V CB 1.993 33.918 31.823 0.170 0.000 1.141 134 V HN 0.750 nan 8.190 nan 0.000 0.443 135 G N 4.147 113.027 108.800 0.134 0.000 2.489 135 G HA2 0.829 4.789 3.960 -0.000 0.000 0.327 135 G HA3 0.829 4.789 3.960 -0.000 0.000 0.327 135 G C -1.629 173.387 174.900 0.194 0.000 1.189 135 G CA -0.779 44.401 45.100 0.133 0.000 0.962 135 G HN 0.924 nan 8.290 nan 0.000 0.486 136 L N -0.267 121.106 121.223 0.250 0.000 2.466 136 L HA 0.501 4.841 4.340 -0.000 0.000 0.258 136 L C -0.803 176.156 176.870 0.149 0.000 0.973 136 L CA -0.674 54.276 54.840 0.184 0.000 0.826 136 L CB 2.513 44.671 42.059 0.165 0.000 1.372 136 L HN 0.234 nan 8.230 nan 0.000 0.409 137 L N 3.589 124.873 121.223 0.102 0.000 2.319 137 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 137 L C -0.916 176.000 176.870 0.077 0.000 1.005 137 L CA -0.398 54.495 54.840 0.088 0.000 0.828 137 L CB 1.860 43.966 42.059 0.079 0.000 1.227 137 L HN 0.458 nan 8.230 nan 0.000 0.415 138 I N 4.917 125.524 120.570 0.061 0.000 2.378 138 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 138 I C -0.006 176.145 176.117 0.056 0.000 0.992 138 I CA -0.386 60.934 61.300 0.034 0.000 1.154 138 I CB 1.676 39.665 38.000 -0.019 0.000 1.315 138 I HN 0.463 nan 8.210 nan 0.000 0.448 139 I N 2.426 123.055 120.570 0.099 0.000 2.797 139 I HA 1.065 5.235 4.170 -0.000 0.000 0.307 139 I C -0.016 176.171 176.117 0.116 0.000 1.033 139 I CA -0.624 60.753 61.300 0.130 0.000 1.071 139 I CB 2.217 40.318 38.000 0.168 0.000 1.255 139 I HN 0.620 nan 8.210 nan 0.000 0.445 140 G N 2.329 111.206 108.800 0.128 0.000 2.633 140 G HA2 0.359 4.319 3.960 -0.000 0.000 0.299 140 G HA3 0.359 4.319 3.960 -0.000 0.000 0.299 140 G C -2.514 172.501 174.900 0.192 0.000 1.501 140 G CA -0.596 44.559 45.100 0.091 0.000 0.887 140 G HN 0.717 nan 8.290 nan 0.000 0.561 141 Y N 2.285 122.663 120.300 0.130 0.000 2.342 141 Y HA 0.588 5.138 4.550 -0.000 0.000 0.334 141 Y C 0.040 176.070 175.900 0.217 0.000 1.067 141 Y CA 0.121 58.311 58.100 0.150 0.000 1.128 141 Y CB 1.631 40.131 38.460 0.068 0.000 1.200 141 Y HN 0.891 nan 8.280 nan 0.000 0.464 142 D N 1.757 122.025 120.400 -0.220 0.000 3.158 142 D HA 0.219 4.859 4.640 -0.000 0.000 0.314 142 D C 0.030 176.237 176.300 -0.156 0.000 1.308 142 D CA -0.598 53.380 54.000 -0.037 0.000 1.001 142 D CB 0.626 41.452 40.800 0.043 0.000 1.389 142 D HN 0.355 nan 8.370 nan 0.000 0.595 143 K N -0.767 119.598 120.400 -0.058 0.000 2.362 143 K HA 0.021 4.341 4.320 -0.000 0.000 0.200 143 K C 0.848 177.412 176.600 -0.060 0.000 1.046 143 K CA 1.371 57.633 56.287 -0.041 0.000 0.952 143 K CB -0.117 32.368 32.500 -0.024 0.000 0.753 143 K HN 0.428 nan 8.250 nan 0.000 0.466 144 S N -0.613 115.052 115.700 -0.057 0.000 2.624 144 S HA 0.410 4.880 4.470 -0.000 0.000 0.246 144 S C 0.470 175.001 174.600 -0.116 0.000 1.072 144 S CA -0.253 57.934 58.200 -0.022 0.000 1.045 144 S CB 0.626 63.864 63.200 0.063 0.000 0.851 144 S HN 0.398 nan 8.310 nan 0.000 0.480 145 G N 1.007 109.581 108.800 -0.377 0.000 2.548 145 G HA2 0.287 4.247 3.960 -0.000 0.000 0.208 145 G HA3 0.287 4.247 3.960 -0.000 0.000 0.208 145 G C -0.122 174.362 174.900 -0.694 0.000 1.308 145 G CA -0.535 44.222 45.100 -0.571 0.000 0.924 145 G HN 1.387 nan 8.290 nan 0.000 0.540 146 A N 0.206 122.788 122.820 -0.397 0.000 2.340 146 A HA 0.757 5.077 4.320 -0.000 0.000 0.268 146 A C 0.092 177.444 177.584 -0.387 0.000 1.100 146 A CA 0.090 52.038 52.037 -0.150 0.000 0.803 146 A CB 0.409 19.451 19.000 0.071 0.000 1.043 146 A HN 1.050 nan 8.150 nan 0.000 0.488 147 H N 0.405 119.465 119.070 -0.017 0.000 2.930 147 H HA 0.573 5.129 4.556 -0.000 0.000 0.371 147 H C -1.764 173.562 175.328 -0.004 0.000 1.169 147 H CA -0.567 55.459 56.048 -0.038 0.000 1.157 147 H CB 1.869 31.588 29.762 -0.071 0.000 1.789 147 H HN 0.566 nan 8.280 nan 0.000 0.547 148 L N 2.836 124.125 121.223 0.109 0.000 2.438 148 L HA 0.454 4.794 4.340 -0.000 0.000 0.270 148 L C -1.994 174.908 176.870 0.054 0.000 0.972 148 L CA -0.489 54.398 54.840 0.077 0.000 0.831 148 L CB 1.506 43.606 42.059 0.068 0.000 1.273 148 L HN 0.378 nan 8.230 nan 0.000 0.405 149 L N 3.783 125.035 121.223 0.049 0.000 2.381 149 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 149 L C -0.536 176.373 176.870 0.064 0.000 0.997 149 L CA -0.197 54.666 54.840 0.039 0.000 0.818 149 L CB 2.075 44.142 42.059 0.013 0.000 1.310 149 L HN 0.698 nan 8.230 nan 0.000 0.416 150 E N 2.345 122.586 120.200 0.068 0.000 2.158 150 E HA 0.360 4.710 4.350 -0.000 0.000 0.271 150 E C -1.838 174.830 176.600 0.112 0.000 0.911 150 E CA -0.605 55.843 56.400 0.080 0.000 0.767 150 E CB 1.321 31.048 29.700 0.045 0.000 1.120 150 E HN 0.404 nan 8.360 nan 0.000 0.405 151 F N 4.235 124.181 119.950 -0.007 0.000 2.467 151 F HA 0.382 4.909 4.527 0.000 0.000 0.336 151 F C -1.028 174.768 175.800 -0.007 0.000 1.123 151 F CA -0.540 57.451 58.000 -0.016 0.000 0.964 151 F CB 1.333 40.313 39.000 -0.033 0.000 1.136 151 F HN 0.315 nan 8.300 nan 0.000 0.447 152 Q N 7.110 126.297 119.800 -1.022 0.000 2.337 152 Q HA 0.307 4.647 4.340 -0.000 0.000 0.266 152 Q C -2.224 173.119 176.000 -1.094 0.000 1.023 152 Q CA -2.152 53.170 55.803 -0.802 0.000 0.829 152 Q CB 1.810 30.334 28.738 -0.357 0.000 1.306 152 Q HN 0.442 nan 8.270 nan 0.000 0.449 153 P HA -0.189 nan 4.420 nan 0.000 0.223 153 P C 1.059 178.287 177.300 -0.119 0.000 1.140 153 P CA 1.425 64.386 63.100 -0.231 0.000 0.783 153 P CB 0.306 32.002 31.700 -0.006 0.000 0.759 154 S N -2.431 113.159 115.700 -0.183 0.000 2.453 154 S HA 0.111 4.581 4.470 -0.000 0.000 0.231 154 S C 1.745 176.306 174.600 -0.065 0.000 1.005 154 S CA 0.904 59.047 58.200 -0.095 0.000 0.949 154 S CB -0.938 62.203 63.200 -0.098 0.000 0.774 154 S HN 0.277 nan 8.310 nan 0.000 0.510 155 G N 0.901 109.628 108.800 -0.122 0.000 2.205 155 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.180 155 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.180 155 G C -0.374 174.526 174.900 -0.000 0.000 1.004 155 G CA -0.395 44.710 45.100 0.009 0.000 0.670 155 G HN 0.444 nan 8.290 nan 0.000 0.496 156 N N 0.533 119.171 118.700 -0.104 0.000 2.472 156 N HA 0.524 5.264 4.740 -0.000 0.000 0.277 156 N C -0.358 175.127 175.510 -0.041 0.000 1.081 156 N CA 0.122 53.140 53.050 -0.053 0.000 0.973 156 N CB 2.240 40.688 38.487 -0.064 0.000 1.105 156 N HN 0.116 nan 8.380 nan 0.000 0.470 157 V N 1.743 121.686 119.914 0.048 0.000 2.656 157 V HA 0.516 4.636 4.120 -0.000 0.000 0.307 157 V C -0.082 176.039 176.094 0.046 0.000 1.051 157 V CA -0.547 61.803 62.300 0.083 0.000 0.893 157 V CB 2.096 34.004 31.823 0.142 0.000 0.999 157 V HN 0.623 nan 8.190 nan 0.000 0.426 158 T N 2.937 117.511 114.554 0.032 0.000 2.916 158 T HA 0.408 4.758 4.350 -0.000 0.000 0.298 158 T C -0.750 173.955 174.700 0.008 0.000 1.031 158 T CA -0.574 61.536 62.100 0.017 0.000 0.993 158 T CB 2.108 70.983 68.868 0.012 0.000 1.045 158 T HN 0.760 nan 8.240 nan 0.000 0.454 159 E N 2.815 123.010 120.200 -0.009 0.000 2.167 159 E HA 0.543 4.893 4.350 -0.000 0.000 0.284 159 E C -1.048 175.516 176.600 -0.060 0.000 1.016 159 E CA -0.493 55.891 56.400 -0.027 0.000 0.817 159 E CB 0.437 30.118 29.700 -0.031 0.000 1.080 159 E HN 0.448 nan 8.360 nan 0.000 0.397 160 L N 3.524 124.718 121.223 -0.048 0.000 2.350 160 L HA 0.329 4.669 4.340 -0.000 0.000 0.260 160 L C 0.012 176.858 176.870 -0.039 0.000 1.015 160 L CA -0.995 53.822 54.840 -0.039 0.000 0.821 160 L CB 0.979 43.066 42.059 0.046 0.000 1.370 160 L HN 0.639 nan 8.230 nan 0.000 0.416 161 Y N 0.564 120.882 120.300 0.030 0.000 2.373 161 Y HA 0.228 4.778 4.550 -0.000 0.000 0.293 161 Y C 1.371 177.296 175.900 0.042 0.000 1.129 161 Y CA 0.892 59.008 58.100 0.028 0.000 1.226 161 Y CB 0.254 38.727 38.460 0.022 0.000 1.000 161 Y HN 0.674 nan 8.280 nan 0.000 0.549 162 G N -2.166 106.757 108.800 0.206 0.000 2.576 162 G HA2 0.489 4.449 3.960 -0.000 0.000 0.290 162 G HA3 0.489 4.449 3.960 -0.000 0.000 0.290 162 G C -1.201 173.768 174.900 0.116 0.000 1.442 162 G CA 0.075 45.262 45.100 0.145 0.000 0.792 162 G HN -0.052 nan 8.290 nan 0.000 0.491 163 T N -2.007 112.604 114.554 0.096 0.000 2.640 163 T HA 0.760 5.110 4.350 -0.000 0.000 0.279 163 T C -1.597 173.142 174.700 0.066 0.000 1.995 163 T CA 0.841 62.989 62.100 0.079 0.000 0.943 163 T CB 0.659 69.568 68.868 0.068 0.000 2.141 163 T HN 2.591 nan 8.240 nan 0.000 0.444 164 A N 0.492 123.345 122.820 0.055 0.000 2.586 164 A HA 0.815 5.135 4.320 -0.000 0.000 0.291 164 A C -1.728 175.880 177.584 0.041 0.000 1.062 164 A CA -0.345 51.719 52.037 0.045 0.000 0.666 164 A CB 0.824 19.848 19.000 0.038 0.000 1.281 164 A HN 1.634 nan 8.150 nan 0.000 0.421 165 I N -2.072 118.521 120.570 0.038 0.000 2.913 165 I HA 0.930 5.100 4.170 -0.000 0.000 0.302 165 I C 0.198 176.335 176.117 0.034 0.000 1.246 165 I CA -0.294 61.026 61.300 0.035 0.000 1.010 165 I CB 1.963 39.985 38.000 0.036 0.000 1.259 165 I HN 2.291 nan 8.210 nan 0.000 0.434 166 G N 2.325 111.143 108.800 0.030 0.000 2.362 166 G HA2 0.372 4.332 3.960 -0.000 0.000 0.517 166 G HA3 0.372 4.332 3.960 -0.000 0.000 0.517 166 G C -0.486 174.429 174.900 0.026 0.000 1.256 166 G CA -0.362 44.757 45.100 0.030 0.000 1.027 166 G HN 1.638 nan 8.290 nan 0.000 0.491 167 A N -0.007 122.829 122.820 0.025 0.000 2.537 167 A HA 0.543 4.863 4.320 -0.000 0.000 0.260 167 A C 1.496 179.093 177.584 0.022 0.000 1.082 167 A CA 1.734 53.784 52.037 0.022 0.000 0.765 167 A CB -0.697 18.316 19.000 0.021 0.000 1.019 167 A HN 2.010 nan 8.150 nan 0.000 0.507 168 R N 1.109 121.622 120.500 0.021 0.000 3.951 168 R HA -0.245 4.095 4.340 -0.000 0.000 0.352 168 R C 1.492 177.807 176.300 0.024 0.000 1.178 168 R CA 1.032 57.145 56.100 0.022 0.000 0.949 168 R CB -2.785 27.526 30.300 0.020 0.000 1.452 168 R HN 1.111 nan 8.270 nan 0.000 0.540 169 S N 0.220 115.935 115.700 0.025 0.000 2.380 169 S HA -0.351 4.119 4.470 -0.000 0.000 0.229 169 S C 1.744 176.364 174.600 0.033 0.000 1.043 169 S CA 1.475 59.692 58.200 0.028 0.000 1.038 169 S CB -0.197 63.021 63.200 0.029 0.000 0.872 169 S HN 0.435 nan 8.310 nan 0.000 0.456 170 Q N 2.256 122.075 119.800 0.032 0.000 2.389 170 Q HA -0.042 4.298 4.340 -0.000 0.000 0.213 170 Q C 1.821 177.847 176.000 0.044 0.000 0.989 170 Q CA 1.675 57.499 55.803 0.036 0.000 0.891 170 Q CB -1.227 27.529 28.738 0.030 0.000 0.923 170 Q HN 0.693 nan 8.270 nan 0.000 0.455 171 G N -0.549 108.275 108.800 0.042 0.000 2.424 171 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 171 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 171 G C 1.414 176.358 174.900 0.074 0.000 1.202 171 G CA 0.752 45.882 45.100 0.050 0.000 0.793 171 G HN 0.508 nan 8.290 nan 0.000 0.534 172 A N 0.523 123.377 122.820 0.056 0.000 1.972 172 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 172 A C 2.194 179.854 177.584 0.126 0.000 1.169 172 A CA 2.112 54.190 52.037 0.069 0.000 0.635 172 A CB -0.405 18.603 19.000 0.014 0.000 0.810 172 A HN 0.403 nan 8.150 nan 0.000 0.446 173 K N -0.726 119.728 120.400 0.090 0.000 2.152 173 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 173 K C 1.782 178.438 176.600 0.093 0.000 1.048 173 K CA 1.848 58.187 56.287 0.087 0.000 0.933 173 K CB -0.178 32.359 32.500 0.061 0.000 0.721 173 K HN 0.510 nan 8.250 nan 0.000 0.447 174 T N -0.402 114.207 114.554 0.093 0.000 2.894 174 T HA -0.116 4.234 4.350 -0.000 0.000 0.258 174 T C 1.356 176.106 174.700 0.082 0.000 1.043 174 T CA 0.965 63.108 62.100 0.071 0.000 1.141 174 T CB -0.439 68.464 68.868 0.057 0.000 0.873 174 T HN 0.353 nan 8.240 nan 0.000 0.449 175 Y N 2.403 122.711 120.300 0.012 0.000 2.053 175 Y HA -0.210 4.340 4.550 -0.000 0.000 0.277 175 Y C 1.972 177.877 175.900 0.009 0.000 1.159 175 Y CA 1.409 59.515 58.100 0.010 0.000 1.125 175 Y CB -0.586 37.882 38.460 0.013 0.000 0.969 175 Y HN 0.082 nan 8.280 nan 0.000 0.492 176 L N 0.254 121.646 121.223 0.282 0.000 2.046 176 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 176 L C 2.497 179.373 176.870 0.010 0.000 1.077 176 L CA 1.888 56.825 54.840 0.161 0.000 0.747 176 L CB -0.750 41.428 42.059 0.198 0.000 0.896 176 L HN 0.308 nan 8.230 nan 0.000 0.432 177 E N -0.285 119.929 120.200 0.023 0.000 2.396 177 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 177 E C 2.251 178.819 176.600 -0.055 0.000 1.023 177 E CA 0.720 57.118 56.400 -0.004 0.000 0.857 177 E CB 0.228 29.937 29.700 0.016 0.000 0.775 177 E HN 0.203 nan 8.360 nan 0.000 0.525 178 R N -0.337 120.097 120.500 -0.111 0.000 2.194 178 R HA 0.119 4.459 4.340 -0.000 0.000 0.194 178 R C 0.671 176.849 176.300 -0.202 0.000 0.985 178 R CA 0.691 56.704 56.100 -0.146 0.000 1.104 178 R CB -0.199 30.008 30.300 -0.155 0.000 1.092 178 R HN 0.057 nan 8.270 nan 0.000 0.555 179 T N 1.138 115.499 114.554 -0.322 0.000 2.681 179 T HA 0.391 4.741 4.350 -0.000 0.000 0.333 179 T C 0.722 175.328 174.700 -0.157 0.000 1.049 179 T CA 0.305 62.212 62.100 -0.321 0.000 1.002 179 T CB 0.480 68.994 68.868 -0.590 0.000 1.161 179 T HN 0.208 nan 8.240 nan 0.000 0.519 184 G N 2.020 110.882 108.800 0.103 0.000 2.234 184 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 184 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 184 G C 0.238 175.140 174.900 0.003 0.000 0.987 184 G CA 0.425 45.567 45.100 0.070 0.000 0.625 184 G HN 0.654 nan 8.290 nan 0.000 0.532 185 N N 0.405 119.071 118.700 -0.057 0.000 2.577 185 N HA 0.432 5.172 4.740 -0.000 0.000 0.275 185 N C -1.121 174.274 175.510 -0.193 0.000 1.091 185 N CA -1.415 51.578 53.050 -0.096 0.000 0.843 185 N CB 1.837 40.300 38.487 -0.040 0.000 1.295 185 N HN 0.013 nan 8.380 nan 0.000 0.530 186 P HA -0.081 nan 4.420 nan 0.000 0.216 186 P C 0.384 177.632 177.300 -0.086 0.000 1.153 186 P CA 1.038 63.930 63.100 -0.346 0.000 0.844 186 P CB 0.488 31.987 31.700 -0.336 0.000 0.787 187 D N 0.330 120.731 120.400 0.002 0.000 2.126 187 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 187 D C 2.036 178.419 176.300 0.138 0.000 1.001 187 D CA 1.186 55.272 54.000 0.142 0.000 0.841 187 D CB -0.525 40.308 40.800 0.055 0.000 0.949 187 D HN 0.255 nan 8.370 nan 0.000 0.446 188 E N 0.515 120.743 120.200 0.048 0.000 2.023 188 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 188 E C 2.479 179.107 176.600 0.047 0.000 1.003 188 E CA 0.246 56.674 56.400 0.046 0.000 0.809 188 E CB -0.613 29.099 29.700 0.020 0.000 0.755 188 E HN 0.306 nan 8.360 nan 0.000 0.449 189 L N 0.944 122.175 121.223 0.013 0.000 2.051 189 L HA -0.252 4.088 4.340 -0.000 0.000 0.214 189 L C 2.465 179.338 176.870 0.005 0.000 1.076 189 L CA 1.199 56.048 54.840 0.016 0.000 0.758 189 L CB -0.259 41.798 42.059 -0.002 0.000 0.890 189 L HN 0.170 nan 8.230 nan 0.000 0.433 190 I N -0.696 119.861 120.570 -0.022 0.000 2.163 190 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 190 I C 2.552 178.640 176.117 -0.048 0.000 1.081 190 I CA 1.207 62.435 61.300 -0.121 0.000 1.353 190 I CB -0.423 37.351 38.000 -0.376 0.000 1.054 190 I HN 0.243 nan 8.210 nan 0.000 0.407 191 K N 0.965 121.424 120.400 0.099 0.000 2.052 191 K HA -0.278 4.042 4.320 -0.000 0.000 0.215 191 K C 2.227 178.856 176.600 0.048 0.000 1.053 191 K CA 2.046 58.413 56.287 0.132 0.000 0.934 191 K CB -0.314 32.265 32.500 0.132 0.000 0.717 191 K HN 0.352 nan 8.250 nan 0.000 0.450 192 A N 0.796 123.650 122.820 0.056 0.000 1.865 192 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 192 A C 2.405 179.982 177.584 -0.012 0.000 1.191 192 A CA 2.211 54.292 52.037 0.072 0.000 0.623 192 A CB -1.398 17.677 19.000 0.124 0.000 0.826 192 A HN 0.511 nan 8.150 nan 0.000 0.444 193 G N -0.789 108.003 108.800 -0.015 0.000 2.469 193 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 193 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 193 G C 1.478 176.323 174.900 -0.091 0.000 1.136 193 G CA 1.471 46.542 45.100 -0.048 0.000 0.759 193 G HN 0.374 nan 8.290 nan 0.000 0.562 194 V N 0.229 120.091 119.914 -0.088 0.000 2.302 194 V HA -0.081 4.039 4.120 -0.000 0.000 0.243 194 V C 2.473 178.486 176.094 -0.136 0.000 1.036 194 V CA 1.956 64.206 62.300 -0.084 0.000 1.020 194 V CB -0.502 31.304 31.823 -0.027 0.000 0.657 194 V HN 0.494 nan 8.190 nan 0.000 0.453 195 E N 0.249 120.351 120.200 -0.164 0.000 2.147 195 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 195 E C 2.173 178.421 176.600 -0.587 0.000 1.005 195 E CA 1.628 57.857 56.400 -0.284 0.000 0.810 195 E CB -0.209 29.359 29.700 -0.219 0.000 0.736 195 E HN 0.590 nan 8.360 nan 0.000 0.460 196 A N 0.921 123.356 122.820 -0.641 0.000 1.873 196 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 196 A C 2.211 179.633 177.584 -0.270 0.000 1.186 196 A CA 1.069 52.733 52.037 -0.621 0.000 0.616 196 A CB -0.573 18.256 19.000 -0.286 0.000 0.823 196 A HN 0.423 nan 8.150 nan 0.000 0.442 197 I N 0.951 121.421 120.570 -0.168 0.000 2.530 197 I HA -0.235 3.935 4.170 -0.000 0.000 0.257 197 I C 2.123 178.193 176.117 -0.078 0.000 1.179 197 I CA 1.566 62.814 61.300 -0.088 0.000 1.440 197 I CB 0.046 38.011 38.000 -0.057 0.000 1.087 197 I HN 0.445 nan 8.210 nan 0.000 0.440 198 S N -0.704 114.929 115.700 -0.112 0.000 2.489 198 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 198 S C 1.570 176.137 174.600 -0.056 0.000 0.995 198 S CA 0.190 58.346 58.200 -0.073 0.000 0.934 198 S CB -0.113 63.045 63.200 -0.070 0.000 0.771 198 S HN 0.364 nan 8.310 nan 0.000 0.522 199 Q N 1.240 120.994 119.800 -0.076 0.000 2.373 199 Q HA 0.355 4.695 4.340 -0.000 0.000 0.206 199 Q C 0.385 176.387 176.000 0.002 0.000 0.942 199 Q CA 0.088 55.879 55.803 -0.020 0.000 0.953 199 Q CB -0.090 28.653 28.738 0.009 0.000 1.022 199 Q HN 0.456 nan 8.270 nan 0.000 0.502 200 S N -0.942 114.754 115.700 -0.007 0.000 3.031 200 S HA 0.337 4.807 4.470 -0.000 0.000 0.253 200 S C -0.085 174.519 174.600 0.008 0.000 0.996 200 S CA -0.288 57.916 58.200 0.007 0.000 1.098 200 S CB 0.485 63.690 63.200 0.009 0.000 1.042 200 S HN 0.175 nan 8.310 nan 0.000 0.593 201 L N 0.448 121.673 121.223 0.005 0.000 2.416 201 L HA 0.635 4.975 4.340 -0.000 0.000 0.263 201 L C 1.193 178.071 176.870 0.013 0.000 1.065 201 L CA -0.542 54.304 54.840 0.010 0.000 0.798 201 L CB 1.035 43.097 42.059 0.006 0.000 1.267 201 L HN 0.110 nan 8.230 nan 0.000 0.467 202 R N -1.202 119.308 120.500 0.016 0.000 2.843 202 R HA -0.092 4.248 4.340 -0.000 0.000 0.045 202 R C 1.286 177.597 176.300 0.018 0.000 0.808 202 R CA 0.042 56.152 56.100 0.016 0.000 2.872 202 R CB -0.374 29.935 30.300 0.016 0.000 1.270 202 R HN 0.782 nan 8.270 nan 0.000 0.510 203 D N 0.986 121.398 120.400 0.021 0.000 2.126 203 D HA -0.162 4.478 4.640 -0.000 0.000 0.190 203 D C 0.100 176.416 176.300 0.026 0.000 1.001 203 D CA 2.162 56.177 54.000 0.024 0.000 0.841 203 D CB 0.408 41.226 40.800 0.031 0.000 0.949 203 D HN 0.507 nan 8.370 nan 0.000 0.446 210 L N 1.723 122.879 121.223 -0.112 0.000 2.439 210 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 210 L C -0.005 176.846 176.870 -0.033 0.000 1.179 210 L CA 0.535 55.344 54.840 -0.052 0.000 0.828 210 L CB 1.003 43.039 42.059 -0.037 0.000 1.106 210 L HN 0.190 nan 8.230 nan 0.000 0.467 211 S N 4.609 120.300 115.700 -0.015 0.000 2.649 211 S HA 0.697 5.167 4.470 -0.000 0.000 0.274 211 S C -1.029 173.558 174.600 -0.021 0.000 1.176 211 S CA -0.596 57.604 58.200 -0.001 0.000 0.988 211 S CB 0.373 63.584 63.200 0.018 0.000 1.071 211 S HN 0.429 nan 8.310 nan 0.000 0.478 212 I N 3.232 123.786 120.570 -0.026 0.000 2.608 212 I HA 0.798 4.968 4.170 -0.000 0.000 0.295 212 I C -0.226 175.820 176.117 -0.119 0.000 1.049 212 I CA -0.951 60.307 61.300 -0.069 0.000 1.063 212 I CB 2.174 40.108 38.000 -0.110 0.000 1.248 212 I HN 0.715 nan 8.210 nan 0.000 0.424 213 A N 6.565 129.269 122.820 -0.193 0.000 2.422 213 A HA 0.867 5.187 4.320 -0.000 0.000 0.302 213 A C -1.282 176.079 177.584 -0.372 0.000 1.041 213 A CA -0.472 51.312 52.037 -0.422 0.000 0.708 213 A CB 1.753 20.454 19.000 -0.497 0.000 1.257 213 A HN 0.751 nan 8.150 nan 0.000 0.414 214 I N 1.782 122.082 120.570 -0.449 0.000 2.934 214 I HA 0.854 5.024 4.170 -0.000 0.000 0.306 214 I C -1.656 174.326 176.117 -0.226 0.000 1.110 214 I CA -1.032 60.144 61.300 -0.207 0.000 1.019 214 I CB 2.181 40.167 38.000 -0.023 0.000 1.227 214 I HN 0.698 nan 8.210 nan 0.000 0.434 215 V N 5.228 125.128 119.914 -0.025 0.000 3.023 215 V HA 0.958 5.078 4.120 -0.000 0.000 0.294 215 V C -0.726 175.364 176.094 -0.007 0.000 1.324 215 V CA 0.613 62.926 62.300 0.022 0.000 0.979 215 V CB 1.714 33.623 31.823 0.144 0.000 1.093 215 V HN 1.160 nan 8.190 nan 0.000 0.434 216 G N 3.552 112.229 108.800 -0.205 0.000 2.342 216 G HA2 0.298 4.258 3.960 -0.000 0.000 0.297 216 G HA3 0.298 4.258 3.960 -0.000 0.000 0.297 216 G C -0.086 174.189 174.900 -1.041 0.000 1.313 216 G CA 0.063 44.771 45.100 -0.653 0.000 0.830 216 G HN 0.916 nan 8.290 nan 0.000 0.506 217 K N -0.873 118.650 120.400 -1.462 0.000 2.054 217 K HA -0.231 4.089 4.320 -0.000 0.000 0.227 217 K C 0.286 176.562 176.600 -0.540 0.000 1.019 217 K CA 2.507 58.156 56.287 -1.063 0.000 0.978 217 K CB -0.095 32.129 32.500 -0.460 0.000 0.782 217 K HN 0.430 nan 8.250 nan 0.000 0.454 218 D N -0.063 120.144 120.400 -0.321 0.000 3.010 218 D HA 0.163 4.803 4.640 -0.000 0.000 0.347 218 D C -1.114 175.132 176.300 -0.089 0.000 1.340 218 D CA 0.142 54.052 54.000 -0.149 0.000 0.858 218 D CB 1.235 41.995 40.800 -0.067 0.000 1.111 218 D HN 0.084 nan 8.370 nan 0.000 0.482 219 T N 1.431 115.906 114.554 -0.133 0.000 3.548 219 T HA 0.288 4.638 4.350 -0.000 0.000 0.329 219 T C -2.873 171.806 174.700 -0.036 0.000 0.960 219 T CA -1.050 61.025 62.100 -0.042 0.000 1.041 219 T CB 3.081 71.966 68.868 0.028 0.000 1.065 219 T HN -0.085 nan 8.240 nan 0.000 0.459 220 P HA 0.347 nan 4.420 nan 0.000 0.281 220 P C -0.160 177.183 177.300 0.071 0.000 1.249 220 P CA -0.739 62.400 63.100 0.064 0.000 0.810 220 P CB 0.724 32.463 31.700 0.065 0.000 1.008 221 F N 3.073 123.014 119.950 -0.014 0.000 2.433 221 F HA -0.009 4.518 4.527 -0.000 0.000 0.398 221 F C 0.240 175.980 175.800 -0.100 0.000 1.002 221 F CA 1.157 59.129 58.000 -0.047 0.000 1.053 221 F CB -0.386 38.591 39.000 -0.039 0.000 0.928 221 F HN 0.226 nan 8.300 nan 0.000 0.529 222 T N 5.351 119.607 114.554 -0.498 0.000 2.841 222 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 222 T C -0.321 173.917 174.700 -0.770 0.000 1.000 222 T CA -0.888 60.903 62.100 -0.516 0.000 0.977 222 T CB 1.629 70.171 68.868 -0.543 0.000 0.979 222 T HN 0.423 nan 8.240 nan 0.000 0.446 223 I N 3.284 123.553 120.570 -0.502 0.000 2.307 223 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 223 I C -0.925 175.001 176.117 -0.319 0.000 1.021 223 I CA -0.894 60.193 61.300 -0.356 0.000 1.224 223 I CB 0.558 38.507 38.000 -0.085 0.000 1.376 223 I HN 0.614 nan 8.210 nan 0.000 0.470 224 Y N 4.437 124.691 120.300 -0.077 0.000 2.353 224 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 224 Y C -0.046 175.832 175.900 -0.038 0.000 0.972 224 Y CA -1.016 57.056 58.100 -0.047 0.000 1.157 224 Y CB 0.639 39.065 38.460 -0.057 0.000 1.157 224 Y HN 0.425 nan 8.280 nan 0.000 0.495 225 D N 1.240 121.724 120.400 0.139 0.000 2.481 225 D HA 0.522 5.162 4.640 -0.000 0.000 0.244 225 D C 0.699 177.031 176.300 0.054 0.000 1.057 225 D CA 0.643 54.685 54.000 0.069 0.000 0.848 225 D CB 2.311 43.140 40.800 0.049 0.000 1.388 225 D HN 0.701 nan 8.370 nan 0.000 0.475 226 G N 2.981 111.791 108.800 0.016 0.000 2.611 226 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.301 226 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.301 226 G C 1.113 176.019 174.900 0.009 0.000 1.233 226 G CA 1.165 46.263 45.100 -0.004 0.000 0.993 226 G HN 0.533 nan 8.290 nan 0.000 0.553 227 E N 0.033 120.237 120.200 0.006 0.000 2.240 227 E HA -0.233 4.117 4.350 -0.000 0.000 0.236 227 E C 2.832 179.432 176.600 0.000 0.000 1.085 227 E CA 3.390 59.791 56.400 0.001 0.000 0.979 227 E CB -1.074 28.629 29.700 0.005 0.000 0.845 227 E HN 1.566 nan 8.360 nan 0.000 0.483 228 A N 0.474 123.299 122.820 0.009 0.000 2.234 228 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 228 A C 2.190 179.782 177.584 0.014 0.000 1.167 228 A CA 1.492 53.512 52.037 -0.028 0.000 0.698 228 A CB -0.687 18.277 19.000 -0.060 0.000 0.779 228 A HN 0.305 nan 8.150 nan 0.000 0.475 229 V N -4.470 115.490 119.914 0.077 0.000 3.660 229 V HA 0.418 4.538 4.120 -0.000 0.000 0.276 229 V C 2.078 178.285 176.094 0.189 0.000 1.317 229 V CA 0.710 63.134 62.300 0.207 0.000 1.097 229 V CB -0.838 31.046 31.823 0.103 0.000 0.863 229 V HN 0.411 nan 8.190 nan 0.000 0.438 230 A N 2.809 125.659 122.820 0.050 0.000 1.915 230 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 230 A C 2.131 179.687 177.584 -0.047 0.000 1.198 230 A CA 2.709 54.743 52.037 -0.005 0.000 0.647 230 A CB -0.703 18.277 19.000 -0.033 0.000 0.825 230 A HN 0.732 nan 8.150 nan 0.000 0.456 231 K N -0.807 119.505 120.400 -0.147 0.000 2.616 231 K HA -0.082 4.238 4.320 -0.000 0.000 0.192 231 K C 0.120 176.459 176.600 -0.436 0.000 1.031 231 K CA 1.021 57.120 56.287 -0.313 0.000 1.004 231 K CB -0.534 31.705 32.500 -0.436 0.000 0.810 231 K HN 0.644 nan 8.250 nan 0.000 0.497 232 Y N 0.346 120.612 120.300 -0.056 0.000 2.531 232 Y HA 0.375 4.925 4.550 -0.000 0.000 0.249 232 Y C 0.891 176.766 175.900 -0.042 0.000 1.168 232 Y CA -0.779 57.291 58.100 -0.049 0.000 1.226 232 Y CB 0.422 38.852 38.460 -0.049 0.000 1.177 232 Y HN -0.120 nan 8.280 nan 0.000 0.527 233 I N 0.000 120.607 120.570 0.061 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.317 61.300 0.029 0.000 1.566 233 I CB 0.000 38.007 38.000 0.012 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494