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 3mr7_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAERRLCAIL AADXAGYSRL XERNETDVLN RQKLYRRELI DPAIAQAGGQ DATA SEQUENCE IVKTTGDGXL ARFDTAQAAL RCALEIQQAX QQREEDTPRK ERIQYRIGIN DATA SEQUENCE IGDIVLEDGD IFGDAVNVAA RLEAISEPGA ICVSDIVHQI TQDRVSEPFT DATA SEQUENCE DLGLQKVKNI TRPIRVWQWV PDA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.501 175.510 -0.015 0.000 1.280 -1 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 -1 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 0 A N 1.191 123.997 122.820 -0.024 0.000 2.449 0 A HA 0.678 4.998 4.320 0.000 0.000 0.302 0 A C -0.983 176.588 177.584 -0.021 0.000 1.048 0 A CA -0.456 51.564 52.037 -0.028 0.000 0.708 0 A CB 1.487 20.448 19.000 -0.066 0.000 1.274 0 A HN 0.293 nan 8.150 nan 0.000 0.410 1 E N 1.013 121.209 120.200 -0.006 0.000 2.378 1 E HA 0.772 5.123 4.350 0.000 0.000 0.265 1 E C -1.019 175.587 176.600 0.011 0.000 0.932 1 E CA -1.180 55.220 56.400 0.001 0.000 0.795 1 E CB 1.697 31.401 29.700 0.007 0.000 1.296 1 E HN 0.538 nan 8.360 nan 0.000 0.438 2 R N 0.804 121.310 120.500 0.011 0.000 2.393 2 R HA 0.491 4.831 4.340 0.000 0.000 0.315 2 R C -0.328 175.984 176.300 0.020 0.000 0.952 2 R CA -0.737 55.375 56.100 0.019 0.000 0.842 2 R CB 1.745 32.053 30.300 0.012 0.000 1.163 2 R HN 0.669 nan 8.270 nan 0.000 0.450 3 R N 1.073 121.590 120.500 0.027 0.000 2.831 3 R HA 0.470 4.810 4.340 0.000 0.000 0.266 3 R C -1.322 174.994 176.300 0.027 0.000 1.051 3 R CA -1.085 55.029 56.100 0.023 0.000 0.943 3 R CB 0.680 30.991 30.300 0.020 0.000 1.228 3 R HN 0.237 nan 8.270 nan 0.000 0.467 4 L N 0.991 122.228 121.223 0.022 0.000 2.281 4 L HA 0.429 4.769 4.340 0.000 0.000 0.285 4 L C -1.180 175.708 176.870 0.029 0.000 1.074 4 L CA -0.186 54.668 54.840 0.023 0.000 0.817 4 L CB 0.820 42.888 42.059 0.015 0.000 1.168 4 L HN 0.712 nan 8.230 nan 0.000 0.434 5 C N 3.527 122.849 119.300 0.036 0.000 2.898 5 C HA 0.830 5.291 4.460 0.000 0.000 0.304 5 C C -0.060 174.965 174.990 0.058 0.000 1.237 5 C CA -0.946 58.101 59.018 0.048 0.000 1.529 5 C CB 1.734 29.503 27.740 0.049 0.000 2.021 5 C HN 0.930 nan 8.230 nan 0.000 0.474 6 A N 3.405 126.279 122.820 0.089 0.000 2.260 6 A HA 0.723 5.043 4.320 0.000 0.000 0.312 6 A C -0.716 176.965 177.584 0.162 0.000 1.321 6 A CA -0.090 52.009 52.037 0.103 0.000 0.928 6 A CB -0.147 18.915 19.000 0.104 0.000 1.158 6 A HN 0.666 nan 8.150 nan 0.000 0.542 7 I N 2.885 123.523 120.570 0.113 0.000 2.437 7 I HA 0.412 4.582 4.170 0.000 0.000 0.298 7 I C -0.338 175.854 176.117 0.125 0.000 0.984 7 I CA -0.524 60.848 61.300 0.119 0.000 1.214 7 I CB 1.748 39.788 38.000 0.068 0.000 1.365 7 I HN 0.515 nan 8.210 nan 0.000 0.469 8 L N 6.768 128.090 121.223 0.164 0.000 2.376 8 L HA 0.908 5.248 4.340 0.000 0.000 0.275 8 L C -0.803 176.130 176.870 0.105 0.000 0.987 8 L CA -0.912 54.015 54.840 0.144 0.000 0.828 8 L CB 0.804 43.008 42.059 0.242 0.000 1.249 8 L HN 0.675 nan 8.230 nan 0.000 0.409 9 A N 4.199 127.065 122.820 0.077 0.000 2.337 9 A HA 1.017 5.337 4.320 0.000 0.000 0.329 9 A C -0.697 176.926 177.584 0.066 0.000 1.146 9 A CA 0.036 52.110 52.037 0.061 0.000 0.800 9 A CB 1.344 20.375 19.000 0.051 0.000 1.220 9 A HN 1.507 nan 8.150 nan 0.000 0.472 10 A N 1.630 124.485 122.820 0.058 0.000 2.515 10 A HA 0.787 5.107 4.320 0.000 0.000 0.298 10 A C -1.230 176.412 177.584 0.097 0.000 1.059 10 A CA -0.400 51.680 52.037 0.070 0.000 0.698 10 A CB 1.705 20.713 19.000 0.013 0.000 1.289 10 A HN 0.814 nan 8.150 nan 0.000 0.404 14 G N -0.670 108.151 108.800 0.035 0.000 2.725 14 G HA2 0.301 4.261 3.960 0.000 0.000 0.220 14 G HA3 0.301 4.261 3.960 0.000 0.000 0.220 14 G C -0.027 174.925 174.900 0.086 0.000 1.357 14 G CA 0.654 45.751 45.100 -0.005 0.000 0.866 14 G HN 2.456 nan 8.290 nan 0.000 0.548 15 Y N -1.306 118.984 120.300 -0.016 0.000 3.125 15 Y HA -0.117 4.433 4.550 0.000 0.000 0.200 15 Y C 1.563 177.459 175.900 -0.007 0.000 1.373 15 Y CA 1.489 59.581 58.100 -0.012 0.000 1.180 15 Y CB -1.739 36.712 38.460 -0.015 0.000 1.381 15 Y HN 1.693 nan 8.280 nan 0.000 0.501 16 S N 0.392 116.121 115.700 0.049 0.000 2.673 16 S HA 0.014 4.484 4.470 0.000 0.000 0.308 16 S C 1.475 176.109 174.600 0.057 0.000 1.246 16 S CA -0.257 57.968 58.200 0.042 0.000 1.077 16 S CB 0.555 63.758 63.200 0.006 0.000 0.814 16 S HN 0.434 nan 8.310 nan 0.000 0.503 17 R N 2.548 123.080 120.500 0.053 0.000 2.388 17 R HA 0.035 4.375 4.340 0.000 0.000 0.233 17 R C 0.324 176.642 176.300 0.030 0.000 1.156 17 R CA 0.785 56.910 56.100 0.042 0.000 1.036 17 R CB -0.634 29.686 30.300 0.033 0.000 0.847 17 R HN 0.503 nan 8.270 nan 0.000 0.483 21 R N 0.751 121.269 120.500 0.030 0.000 2.604 21 R HA 0.389 4.730 4.340 0.000 0.000 0.281 21 R C -1.309 175.007 176.300 0.026 0.000 1.020 21 R CA -0.710 55.407 56.100 0.028 0.000 0.899 21 R CB 1.182 31.503 30.300 0.034 0.000 1.205 21 R HN -0.117 nan 8.270 nan 0.000 0.450 22 N N 2.223 120.930 118.700 0.012 0.000 2.411 22 N HA 0.024 4.764 4.740 0.000 0.000 0.259 22 N C -0.899 174.604 175.510 -0.013 0.000 1.103 22 N CA 0.057 53.106 53.050 -0.001 0.000 0.954 22 N CB 1.575 40.059 38.487 -0.005 0.000 1.085 22 N HN 0.684 nan 8.380 nan 0.000 0.485 23 E N 1.524 121.703 120.200 -0.035 0.000 2.598 23 E HA 0.107 4.457 4.350 0.000 0.000 0.233 23 E C 1.022 177.560 176.600 -0.103 0.000 1.173 23 E CA -0.179 56.177 56.400 -0.073 0.000 1.473 23 E CB -0.118 29.502 29.700 -0.133 0.000 1.398 23 E HN 0.649 nan 8.360 nan 0.000 0.431 24 T N -1.777 112.737 114.554 -0.066 0.000 2.685 24 T HA -0.268 4.082 4.350 0.000 0.000 0.268 24 T C 1.342 175.991 174.700 -0.085 0.000 1.034 24 T CA 1.560 63.621 62.100 -0.066 0.000 1.149 24 T CB -0.156 68.687 68.868 -0.043 0.000 0.860 24 T HN 0.166 nan 8.240 nan 0.000 0.449 25 D N 1.084 121.434 120.400 -0.083 0.000 2.103 25 D HA -0.081 4.559 4.640 0.000 0.000 0.190 25 D C 2.386 178.604 176.300 -0.137 0.000 0.997 25 D CA 1.131 55.077 54.000 -0.091 0.000 0.833 25 D CB -0.718 40.041 40.800 -0.068 0.000 0.961 25 D HN 0.309 nan 8.370 nan 0.000 0.447 26 V N 1.024 120.818 119.914 -0.201 0.000 2.343 26 V HA -0.212 3.908 4.120 0.000 0.000 0.247 26 V C 2.613 178.558 176.094 -0.248 0.000 1.051 26 V CA 1.150 63.266 62.300 -0.307 0.000 1.036 26 V CB -0.459 30.956 31.823 -0.679 0.000 0.654 26 V HN 0.210 nan 8.190 nan 0.000 0.451 27 L N 0.167 121.270 121.223 -0.199 0.000 2.191 27 L HA -0.137 4.203 4.340 0.000 0.000 0.212 27 L C 2.313 179.124 176.870 -0.098 0.000 1.103 27 L CA 1.193 55.956 54.840 -0.128 0.000 0.769 27 L CB -0.729 41.275 42.059 -0.091 0.000 0.908 27 L HN 0.379 nan 8.230 nan 0.000 0.438 28 N N -0.117 118.519 118.700 -0.107 0.000 2.216 28 N HA -0.093 4.647 4.740 0.000 0.000 0.183 28 N C 1.908 177.332 175.510 -0.144 0.000 1.017 28 N CA 0.730 53.720 53.050 -0.100 0.000 0.861 28 N CB -0.155 38.279 38.487 -0.087 0.000 0.986 28 N HN 0.230 nan 8.380 nan 0.000 0.428 29 R N 0.966 121.350 120.500 -0.194 0.000 2.080 29 R HA -0.185 4.155 4.340 0.000 0.000 0.236 29 R C 2.155 178.237 176.300 -0.362 0.000 1.137 29 R CA 1.756 57.654 56.100 -0.338 0.000 0.943 29 R CB -0.202 29.909 30.300 -0.315 0.000 0.846 29 R HN 0.371 nan 8.270 nan 0.000 0.431 30 Q N 0.892 120.604 119.800 -0.146 0.000 2.124 30 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 30 Q C 1.621 177.668 176.000 0.078 0.000 0.977 30 Q CA 1.790 57.628 55.803 0.059 0.000 0.850 30 Q CB -0.148 28.648 28.738 0.097 0.000 0.901 30 Q HN 0.152 nan 8.270 nan 0.000 0.429 31 K N -0.175 120.224 120.400 -0.002 0.000 2.063 31 K HA -0.151 4.169 4.320 0.000 0.000 0.208 31 K C 1.978 178.578 176.600 -0.000 0.000 1.048 31 K CA 1.402 57.693 56.287 0.007 0.000 0.928 31 K CB -0.340 32.149 32.500 -0.019 0.000 0.713 31 K HN 0.247 nan 8.250 nan 0.000 0.442 32 L N 0.264 121.444 121.223 -0.073 0.000 1.994 32 L HA -0.207 4.133 4.340 0.000 0.000 0.208 32 L C 1.986 178.875 176.870 0.032 0.000 1.071 32 L CA 1.806 56.599 54.840 -0.079 0.000 0.745 32 L CB -0.620 41.313 42.059 -0.211 0.000 0.892 32 L HN 0.138 nan 8.230 nan 0.000 0.431 33 Y N 0.020 120.368 120.300 0.080 0.000 2.145 33 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 33 Y C 2.875 178.818 175.900 0.073 0.000 1.145 33 Y CA 1.601 59.765 58.100 0.107 0.000 1.148 33 Y CB -1.020 37.565 38.460 0.209 0.000 0.981 33 Y HN 0.258 nan 8.280 nan 0.000 0.507 34 R N 0.796 121.435 120.500 0.232 0.000 2.117 34 R HA -0.182 4.158 4.340 0.000 0.000 0.243 34 R C 2.125 178.465 176.300 0.067 0.000 1.143 34 R CA 1.843 58.002 56.100 0.097 0.000 0.968 34 R CB -0.313 30.033 30.300 0.078 0.000 0.863 34 R HN 0.261 nan 8.270 nan 0.000 0.444 35 R N -0.732 119.812 120.500 0.073 0.000 2.112 35 R HA -0.004 4.336 4.340 0.000 0.000 0.216 35 R C 2.097 178.430 176.300 0.055 0.000 1.080 35 R CA 1.428 57.556 56.100 0.047 0.000 0.996 35 R CB -0.021 30.297 30.300 0.031 0.000 0.902 35 R HN 0.564 nan 8.270 nan 0.000 0.449 36 E N -0.468 119.784 120.200 0.087 0.000 2.415 36 E HA -0.017 4.333 4.350 0.000 0.000 0.197 36 E C 1.474 178.129 176.600 0.092 0.000 1.007 36 E CA 0.413 56.867 56.400 0.088 0.000 0.890 36 E CB 0.384 30.148 29.700 0.107 0.000 0.891 36 E HN 0.236 nan 8.360 nan 0.000 0.496 37 L N -0.367 120.919 121.223 0.105 0.000 2.738 37 L HA 0.294 4.634 4.340 0.000 0.000 0.175 37 L C 2.052 178.939 176.870 0.029 0.000 1.125 37 L CA -0.005 54.877 54.840 0.070 0.000 0.857 37 L CB 0.044 42.150 42.059 0.079 0.000 1.300 37 L HN 0.069 nan 8.230 nan 0.000 0.499 38 I N 0.504 121.081 120.570 0.012 0.000 2.072 38 I HA -0.289 3.881 4.170 0.000 0.000 0.235 38 I C 1.879 177.993 176.117 -0.005 0.000 1.058 38 I CA 1.570 62.850 61.300 -0.032 0.000 1.320 38 I CB -0.470 37.469 38.000 -0.101 0.000 1.047 38 I HN 0.304 nan 8.210 nan 0.000 0.397 39 D N 0.686 121.085 120.400 -0.001 0.000 2.149 39 D HA -0.160 4.480 4.640 0.000 0.000 0.194 39 D C -0.395 175.910 176.300 0.008 0.000 1.001 39 D CA 1.660 55.660 54.000 -0.000 0.000 0.849 39 D CB -1.657 39.144 40.800 0.001 0.000 0.939 39 D HN 0.275 nan 8.370 nan 0.000 0.449 40 P HA -0.062 nan 4.420 nan 0.000 0.214 40 P C 1.273 178.589 177.300 0.027 0.000 1.162 40 P CA 1.988 65.100 63.100 0.020 0.000 0.879 40 P CB -0.085 31.629 31.700 0.025 0.000 0.786 41 A N -0.781 122.057 122.820 0.031 0.000 1.940 41 A HA -0.196 4.124 4.320 0.000 0.000 0.219 41 A C 2.230 179.866 177.584 0.087 0.000 1.176 41 A CA 1.492 53.555 52.037 0.043 0.000 0.631 41 A CB -1.638 17.378 19.000 0.027 0.000 0.814 41 A HN 0.110 nan 8.150 nan 0.000 0.446 42 I N -0.634 119.992 120.570 0.093 0.000 2.202 42 I HA -0.248 3.922 4.170 0.000 0.000 0.242 42 I C 3.017 179.169 176.117 0.057 0.000 1.091 42 I CA 0.966 62.350 61.300 0.140 0.000 1.368 42 I CB -0.420 37.611 38.000 0.052 0.000 1.058 42 I HN 0.380 nan 8.210 nan 0.000 0.410 43 A N 0.037 122.864 122.820 0.011 0.000 1.851 43 A HA -0.273 4.047 4.320 0.000 0.000 0.216 43 A C 2.264 179.860 177.584 0.021 0.000 1.195 43 A CA 1.477 53.511 52.037 -0.006 0.000 0.622 43 A CB -0.784 18.211 19.000 -0.009 0.000 0.831 43 A HN 0.385 nan 8.150 nan 0.000 0.444 44 Q N -0.671 119.149 119.800 0.033 0.000 2.173 44 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 44 Q C 2.017 178.051 176.000 0.056 0.000 0.989 44 Q CA 1.832 57.656 55.803 0.036 0.000 0.872 44 Q CB -0.441 28.316 28.738 0.031 0.000 0.909 44 Q HN 0.646 nan 8.270 nan 0.000 0.420 45 A N -1.484 121.399 122.820 0.106 0.000 2.275 45 A HA 0.353 4.673 4.320 0.000 0.000 0.212 45 A C 1.397 179.104 177.584 0.205 0.000 1.201 45 A CA 1.017 53.154 52.037 0.166 0.000 0.843 45 A CB 0.030 19.184 19.000 0.258 0.000 0.873 45 A HN 0.453 nan 8.150 nan 0.000 0.492 46 G N -1.681 107.178 108.800 0.098 0.000 2.176 46 G HA2 -0.089 3.871 3.960 0.000 0.000 0.253 46 G HA3 -0.089 3.871 3.960 0.000 0.000 0.253 46 G C 0.807 175.654 174.900 -0.087 0.000 0.979 46 G CA 0.318 45.439 45.100 0.035 0.000 0.641 46 G HN 1.378 nan 8.290 nan 0.000 0.530 47 G N -0.766 107.884 108.800 -0.250 0.000 2.616 47 G HA2 0.556 4.516 3.960 0.000 0.000 0.268 47 G HA3 0.556 4.516 3.960 0.000 0.000 0.268 47 G C -0.151 174.455 174.900 -0.489 0.000 1.213 47 G CA -0.045 44.534 45.100 -0.867 0.000 0.926 47 G HN 0.575 nan 8.290 nan 0.000 0.523 48 Q N -0.616 118.886 119.800 -0.497 0.000 2.323 48 Q HA 0.376 4.716 4.340 0.000 0.000 0.271 48 Q C -0.700 175.151 176.000 -0.249 0.000 1.048 48 Q CA -0.704 54.935 55.803 -0.273 0.000 0.792 48 Q CB 2.805 31.435 28.738 -0.179 0.000 1.280 48 Q HN 0.467 nan 8.270 nan 0.000 0.441 49 I N 1.979 122.451 120.570 -0.162 0.000 2.618 49 I HA -0.107 4.063 4.170 0.000 0.000 0.284 49 I C 0.973 177.037 176.117 -0.088 0.000 1.146 49 I CA 0.241 61.476 61.300 -0.108 0.000 1.425 49 I CB 0.777 38.734 38.000 -0.071 0.000 1.383 49 I HN 0.575 nan 8.210 nan 0.000 0.562 50 V N 5.759 125.628 119.914 -0.075 0.000 2.685 50 V HA 0.049 4.169 4.120 0.000 0.000 0.244 50 V C 0.400 176.464 176.094 -0.051 0.000 1.054 50 V CA 1.098 63.361 62.300 -0.062 0.000 1.076 50 V CB -0.474 31.310 31.823 -0.066 0.000 0.725 50 V HN 0.935 nan 8.190 nan 0.000 0.467 51 K N -0.112 120.260 120.400 -0.046 0.000 2.774 51 K HA 0.233 4.553 4.320 0.000 0.000 0.283 51 K C -1.200 175.385 176.600 -0.026 0.000 1.050 51 K CA -0.298 55.967 56.287 -0.036 0.000 0.872 51 K CB 1.298 33.771 32.500 -0.044 0.000 1.434 51 K HN 0.089 nan 8.250 nan 0.000 0.372 52 T N -0.604 113.940 114.554 -0.016 0.000 2.829 52 T HA 0.686 5.036 4.350 0.000 0.000 0.280 52 T C 0.011 174.709 174.700 -0.004 0.000 0.999 52 T CA -0.010 62.087 62.100 -0.005 0.000 0.983 52 T CB 1.567 70.437 68.868 0.004 0.000 0.968 52 T HN 0.863 nan 8.240 nan 0.000 0.446 53 T N -0.804 113.750 114.554 0.000 0.000 2.693 53 T HA 0.645 4.995 4.350 0.000 0.000 0.278 53 T C 1.614 176.320 174.700 0.011 0.000 0.994 53 T CA -0.259 61.841 62.100 0.000 0.000 1.033 53 T CB 0.933 69.795 68.868 -0.010 0.000 1.342 53 T HN 0.742 nan 8.240 nan 0.000 0.538 54 G N -0.166 108.641 108.800 0.011 0.000 2.501 54 G HA2 -0.086 3.874 3.960 0.000 0.000 0.220 54 G HA3 -0.086 3.874 3.960 0.000 0.000 0.220 54 G C 0.818 175.731 174.900 0.022 0.000 1.114 54 G CA 0.646 45.756 45.100 0.017 0.000 0.757 54 G HN 0.766 nan 8.290 nan 0.000 0.559 55 D N 0.246 120.656 120.400 0.017 0.000 2.349 55 D HA 0.294 4.934 4.640 0.000 0.000 0.215 55 D C 1.552 177.871 176.300 0.031 0.000 1.016 55 D CA 1.106 55.119 54.000 0.021 0.000 0.870 55 D CB 0.555 41.362 40.800 0.010 0.000 0.917 55 D HN 0.466 nan 8.370 nan 0.000 0.524 59 A N 4.324 127.153 122.820 0.015 0.000 2.479 59 A HA 1.049 5.370 4.320 0.000 0.000 0.296 59 A C -1.199 176.365 177.584 -0.034 0.000 1.121 59 A CA -0.590 51.416 52.037 -0.053 0.000 0.743 59 A CB 2.099 21.054 19.000 -0.074 0.000 1.323 59 A HN 0.756 nan 8.150 nan 0.000 0.415 60 R N -0.189 120.178 120.500 -0.221 0.000 2.771 60 R HA 0.844 5.184 4.340 0.000 0.000 0.274 60 R C -2.034 174.048 176.300 -0.363 0.000 0.987 60 R CA -0.516 55.523 56.100 -0.102 0.000 0.908 60 R CB 1.295 31.570 30.300 -0.042 0.000 1.213 60 R HN 0.469 nan 8.270 nan 0.000 0.468 61 F N -0.131 119.811 119.950 -0.013 0.000 2.613 61 F HA 0.324 4.851 4.527 0.000 0.000 0.314 61 F C 0.598 176.389 175.800 -0.015 0.000 1.075 61 F CA -0.853 57.138 58.000 -0.016 0.000 0.945 61 F CB 2.246 41.234 39.000 -0.021 0.000 1.310 61 F HN 0.531 nan 8.300 nan 0.000 0.467 62 D N -0.271 120.233 120.400 0.174 0.000 2.240 62 D HA 0.023 4.663 4.640 0.000 0.000 0.206 62 D C 0.629 176.974 176.300 0.075 0.000 0.963 62 D CA 1.153 55.206 54.000 0.088 0.000 0.863 62 D CB 0.234 41.066 40.800 0.053 0.000 0.973 62 D HN 0.550 nan 8.370 nan 0.000 0.501 63 T N -2.501 112.105 114.554 0.087 0.000 2.912 63 T HA 0.665 5.015 4.350 0.000 0.000 0.288 63 T C 1.123 175.819 174.700 -0.006 0.000 1.030 63 T CA -0.486 61.629 62.100 0.025 0.000 1.020 63 T CB 2.327 71.194 68.868 -0.001 0.000 1.056 63 T HN -0.113 nan 8.240 nan 0.000 0.480 64 A N 0.705 123.498 122.820 -0.045 0.000 1.902 64 A HA -0.097 4.223 4.320 0.000 0.000 0.217 64 A C 2.333 179.829 177.584 -0.147 0.000 1.181 64 A CA 1.693 53.674 52.037 -0.093 0.000 0.623 64 A CB -1.074 17.869 19.000 -0.095 0.000 0.818 64 A HN 0.953 nan 8.150 nan 0.000 0.443 65 Q N -0.731 118.994 119.800 -0.126 0.000 2.077 65 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 65 Q C 2.290 178.183 176.000 -0.178 0.000 0.989 65 Q CA 1.836 57.554 55.803 -0.141 0.000 0.853 65 Q CB -0.330 28.346 28.738 -0.104 0.000 0.907 65 Q HN 0.669 nan 8.270 nan 0.000 0.418 66 A N 0.329 123.052 122.820 -0.161 0.000 1.930 66 A HA -0.086 4.234 4.320 0.000 0.000 0.217 66 A C 2.220 179.448 177.584 -0.593 0.000 1.175 66 A CA 1.473 53.393 52.037 -0.196 0.000 0.627 66 A CB -0.801 18.211 19.000 0.021 0.000 0.815 66 A HN 0.516 nan 8.150 nan 0.000 0.443 67 A N -0.390 121.904 122.820 -0.877 0.000 1.883 67 A HA -0.102 4.218 4.320 0.000 0.000 0.217 67 A C 2.136 179.332 177.584 -0.647 0.000 1.186 67 A CA 1.900 53.149 52.037 -1.314 0.000 0.624 67 A CB -0.617 17.959 19.000 -0.707 0.000 0.822 67 A HN 0.640 nan 8.150 nan 0.000 0.444 68 L N -0.377 120.616 121.223 -0.385 0.000 2.072 68 L HA -0.028 4.312 4.340 0.000 0.000 0.205 68 L C 2.421 179.154 176.870 -0.228 0.000 1.079 68 L CA 1.819 56.512 54.840 -0.245 0.000 0.752 68 L CB -0.653 41.290 42.059 -0.193 0.000 0.906 68 L HN 0.349 nan 8.230 nan 0.000 0.436 69 R N -1.589 118.779 120.500 -0.222 0.000 2.115 69 R HA -0.172 4.168 4.340 0.000 0.000 0.230 69 R C 2.522 178.724 176.300 -0.162 0.000 1.111 69 R CA 1.324 57.319 56.100 -0.174 0.000 0.976 69 R CB -1.105 29.116 30.300 -0.131 0.000 0.870 69 R HN 0.548 nan 8.270 nan 0.000 0.445 70 C N 0.474 119.651 119.300 -0.204 0.000 2.432 70 C HA -0.030 4.430 4.460 0.000 0.000 0.277 70 C C 2.883 177.807 174.990 -0.110 0.000 1.249 70 C CA 1.118 60.056 59.018 -0.134 0.000 1.725 70 C CB -0.900 26.744 27.740 -0.160 0.000 2.028 70 C HN 0.572 nan 8.230 nan 0.000 0.477 71 A N 0.125 122.856 122.820 -0.149 0.000 1.933 71 A HA -0.024 4.296 4.320 0.000 0.000 0.218 71 A C 2.220 179.738 177.584 -0.109 0.000 1.175 71 A CA 1.707 53.690 52.037 -0.089 0.000 0.628 71 A CB -0.693 18.268 19.000 -0.065 0.000 0.814 71 A HN 0.686 nan 8.150 nan 0.000 0.444 72 L N -0.916 120.186 121.223 -0.202 0.000 2.093 72 L HA -0.181 4.159 4.340 0.000 0.000 0.208 72 L C 2.652 179.428 176.870 -0.157 0.000 1.085 72 L CA 1.672 56.324 54.840 -0.313 0.000 0.755 72 L CB -0.387 41.430 42.059 -0.404 0.000 0.904 72 L HN 0.586 nan 8.230 nan 0.000 0.435 73 E N 0.767 120.903 120.200 -0.106 0.000 2.031 73 E HA -0.238 4.112 4.350 0.000 0.000 0.193 73 E C 2.305 178.890 176.600 -0.025 0.000 0.994 73 E CA 1.392 57.759 56.400 -0.054 0.000 0.800 73 E CB -0.019 29.656 29.700 -0.043 0.000 0.752 73 E HN 0.433 nan 8.360 nan 0.000 0.447 74 I N 1.012 121.567 120.570 -0.024 0.000 2.099 74 I HA -0.324 3.846 4.170 0.000 0.000 0.239 74 I C 2.701 178.837 176.117 0.032 0.000 1.066 74 I CA 1.161 62.456 61.300 -0.008 0.000 1.324 74 I CB -0.437 37.548 38.000 -0.024 0.000 1.037 74 I HN 0.204 nan 8.210 nan 0.000 0.401 75 Q N 0.525 120.369 119.800 0.073 0.000 2.124 75 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 75 Q C 2.151 178.254 176.000 0.171 0.000 0.977 75 Q CA 1.566 57.470 55.803 0.168 0.000 0.850 75 Q CB -0.398 28.528 28.738 0.313 0.000 0.901 75 Q HN 0.629 nan 8.270 nan 0.000 0.429 76 Q N 0.180 120.066 119.800 0.143 0.000 2.167 76 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 76 Q C 0.800 176.834 176.000 0.057 0.000 0.970 76 Q CA 0.776 56.656 55.803 0.128 0.000 0.855 76 Q CB -0.029 28.765 28.738 0.094 0.000 0.911 76 Q HN 0.254 nan 8.270 nan 0.000 0.438 80 Q N 0.522 120.326 119.800 0.006 0.000 2.046 80 Q HA 0.023 4.363 4.340 0.000 0.000 0.200 80 Q C 1.707 177.717 176.000 0.016 0.000 0.975 80 Q CA 1.120 56.931 55.803 0.013 0.000 0.836 80 Q CB 0.079 28.826 28.738 0.016 0.000 0.896 80 Q HN 0.208 nan 8.270 nan 0.000 0.428 81 R N 0.782 121.279 120.500 -0.003 0.000 2.152 81 R HA -0.065 4.275 4.340 0.000 0.000 0.232 81 R C 1.101 177.453 176.300 0.087 0.000 1.117 81 R CA 0.881 57.003 56.100 0.036 0.000 0.981 81 R CB -0.002 30.268 30.300 -0.051 0.000 0.870 81 R HN 0.302 nan 8.270 nan 0.000 0.451 82 E N 0.399 120.627 120.200 0.047 0.000 2.548 82 E HA -0.023 4.327 4.350 0.000 0.000 0.206 82 E C 1.294 177.922 176.600 0.047 0.000 1.005 82 E CA 0.013 56.457 56.400 0.073 0.000 0.951 82 E CB 0.550 30.287 29.700 0.062 0.000 1.035 82 E HN 0.556 nan 8.360 nan 0.000 0.470 83 E N 0.388 120.609 120.200 0.035 0.000 2.358 83 E HA -0.110 4.240 4.350 0.000 0.000 0.195 83 E C 0.523 177.138 176.600 0.025 0.000 1.010 83 E CA 0.709 57.123 56.400 0.023 0.000 0.856 83 E CB 0.105 29.815 29.700 0.017 0.000 0.795 83 E HN -0.054 nan 8.360 nan 0.000 0.504 84 D N 1.102 121.522 120.400 0.033 0.000 2.340 84 D HA 0.066 4.706 4.640 0.000 0.000 0.217 84 D C -0.247 176.072 176.300 0.032 0.000 1.081 84 D CA 0.288 54.306 54.000 0.029 0.000 0.842 84 D CB 0.725 41.542 40.800 0.030 0.000 0.934 84 D HN 0.046 nan 8.370 nan 0.000 0.511 85 T N 2.139 116.717 114.554 0.040 0.000 2.875 85 T HA 0.341 4.691 4.350 0.000 0.000 0.284 85 T C -2.443 172.276 174.700 0.033 0.000 0.995 85 T CA -1.479 60.647 62.100 0.044 0.000 1.060 85 T CB 2.090 70.996 68.868 0.064 0.000 0.967 85 T HN -0.135 nan 8.240 nan 0.000 0.476 86 P HA 0.222 nan 4.420 nan 0.000 0.269 86 P C 0.929 178.235 177.300 0.010 0.000 1.209 86 P CA -0.356 62.753 63.100 0.015 0.000 0.776 86 P CB 0.710 32.417 31.700 0.012 0.000 0.876 87 R N 2.008 122.505 120.500 -0.005 0.000 2.115 87 R HA -0.208 4.132 4.340 0.000 0.000 0.239 87 R C 1.574 177.855 176.300 -0.031 0.000 1.133 87 R CA 1.971 58.061 56.100 -0.016 0.000 0.935 87 R CB -0.350 29.935 30.300 -0.026 0.000 0.853 87 R HN 0.498 nan 8.270 nan 0.000 0.433 88 K N 0.178 120.551 120.400 -0.046 0.000 2.515 88 K HA -0.120 4.200 4.320 0.000 0.000 0.196 88 K C 1.211 177.737 176.600 -0.123 0.000 1.038 88 K CA 0.903 57.136 56.287 -0.090 0.000 0.967 88 K CB 0.116 32.563 32.500 -0.088 0.000 0.780 88 K HN 0.374 nan 8.250 nan 0.000 0.483 89 E N 0.123 120.305 120.200 -0.029 0.000 2.511 89 E HA 0.060 4.410 4.350 0.000 0.000 0.209 89 E C -0.099 176.616 176.600 0.193 0.000 0.986 89 E CA -0.223 56.223 56.400 0.077 0.000 0.974 89 E CB 0.586 30.354 29.700 0.113 0.000 1.030 89 E HN 0.158 nan 8.360 nan 0.000 0.490 90 R N 1.211 121.770 120.500 0.100 0.000 2.643 90 R HA 0.194 4.534 4.340 0.000 0.000 0.270 90 R C 0.218 176.616 176.300 0.162 0.000 1.061 90 R CA 0.184 56.352 56.100 0.114 0.000 1.107 90 R CB 0.781 31.111 30.300 0.051 0.000 0.999 90 R HN 0.012 nan 8.270 nan 0.000 0.460 91 I N 2.799 123.449 120.570 0.134 0.000 2.395 91 I HA 0.087 4.257 4.170 0.000 0.000 0.289 91 I C 0.132 176.205 176.117 -0.074 0.000 1.023 91 I CA 0.154 61.486 61.300 0.053 0.000 1.350 91 I CB 1.053 39.081 38.000 0.047 0.000 1.409 91 I HN 0.416 nan 8.210 nan 0.000 0.507 92 Q N 5.165 124.879 119.800 -0.143 0.000 2.359 92 Q HA 0.453 4.793 4.340 0.000 0.000 0.274 92 Q C -1.598 174.264 176.000 -0.229 0.000 1.074 92 Q CA -0.796 54.915 55.803 -0.152 0.000 0.810 92 Q CB 2.917 31.632 28.738 -0.038 0.000 1.342 92 Q HN 0.385 nan 8.270 nan 0.000 0.427 93 Y N 0.399 120.737 120.300 0.063 0.000 2.354 93 Y HA 0.437 4.987 4.550 0.000 0.000 0.322 93 Y C 0.383 176.323 175.900 0.066 0.000 1.253 93 Y CA -0.476 57.665 58.100 0.068 0.000 1.272 93 Y CB 0.975 39.474 38.460 0.064 0.000 1.255 93 Y HN 0.279 nan 8.280 nan 0.000 0.500 94 R N 1.889 122.534 120.500 0.242 0.000 2.664 94 R HA 0.731 5.071 4.340 0.000 0.000 0.286 94 R C -1.441 174.956 176.300 0.162 0.000 0.967 94 R CA -0.779 55.420 56.100 0.164 0.000 0.933 94 R CB 1.609 31.980 30.300 0.118 0.000 1.146 94 R HN 0.618 nan 8.270 nan 0.000 0.468 95 I N 0.535 121.192 120.570 0.146 0.000 2.607 95 I HA 0.399 4.569 4.170 0.000 0.000 0.290 95 I C -0.068 176.123 176.117 0.123 0.000 1.129 95 I CA -0.741 60.633 61.300 0.125 0.000 1.042 95 I CB 2.521 40.590 38.000 0.116 0.000 1.242 95 I HN 0.674 nan 8.210 nan 0.000 0.421 96 G N 6.253 115.114 108.800 0.102 0.000 2.482 96 G HA2 0.879 4.839 3.960 0.000 0.000 0.317 96 G HA3 0.879 4.839 3.960 0.000 0.000 0.317 96 G C -1.137 173.812 174.900 0.081 0.000 1.241 96 G CA -0.482 44.677 45.100 0.099 0.000 0.967 96 G HN 0.457 nan 8.290 nan 0.000 0.482 97 I N 1.155 121.771 120.570 0.077 0.000 2.656 97 I HA 0.390 4.560 4.170 0.000 0.000 0.292 97 I C -0.799 175.347 176.117 0.047 0.000 1.144 97 I CA -0.874 60.455 61.300 0.048 0.000 1.038 97 I CB 2.750 40.756 38.000 0.010 0.000 1.244 97 I HN 0.520 nan 8.210 nan 0.000 0.420 98 N N 5.128 123.854 118.700 0.042 0.000 2.902 98 N HA 0.712 5.452 4.740 0.000 0.000 0.268 98 N C -1.794 173.735 175.510 0.032 0.000 1.450 98 N CA -0.441 52.633 53.050 0.040 0.000 0.819 98 N CB 2.221 40.737 38.487 0.049 0.000 1.540 98 N HN 0.526 nan 8.380 nan 0.000 0.545 99 I N -0.433 120.154 120.570 0.028 0.000 2.865 99 I HA 0.787 4.957 4.170 0.000 0.000 0.302 99 I C 0.019 176.153 176.117 0.029 0.000 1.140 99 I CA -0.604 60.711 61.300 0.025 0.000 1.021 99 I CB 2.387 40.392 38.000 0.008 0.000 1.233 99 I HN 0.692 nan 8.210 nan 0.000 0.427 100 G N 2.525 111.343 108.800 0.030 0.000 2.466 100 G HA2 0.261 4.221 3.960 0.000 0.000 0.291 100 G HA3 0.261 4.221 3.960 0.000 0.000 0.291 100 G C -2.189 172.730 174.900 0.032 0.000 1.460 100 G CA -0.733 44.386 45.100 0.031 0.000 0.791 100 G HN 0.375 nan 8.290 nan 0.000 0.505 101 D N 1.401 121.819 120.400 0.031 0.000 2.339 101 D HA 0.398 5.038 4.640 0.000 0.000 0.256 101 D C 0.811 177.137 176.300 0.044 0.000 1.214 101 D CA 0.303 54.323 54.000 0.032 0.000 0.877 101 D CB 1.122 41.937 40.800 0.026 0.000 1.111 101 D HN 0.584 nan 8.370 nan 0.000 0.478 102 I N -0.843 119.759 120.570 0.053 0.000 3.002 102 I HA 0.537 4.707 4.170 0.000 0.000 0.310 102 I C -0.863 175.306 176.117 0.087 0.000 1.087 102 I CA -1.004 60.342 61.300 0.077 0.000 1.017 102 I CB 1.524 39.573 38.000 0.081 0.000 1.226 102 I HN -0.112 nan 8.210 nan 0.000 0.443 103 V N 4.086 124.079 119.914 0.131 0.000 2.481 103 V HA 0.406 4.526 4.120 0.000 0.000 0.286 103 V C 0.037 176.256 176.094 0.208 0.000 1.042 103 V CA -0.473 61.898 62.300 0.119 0.000 0.928 103 V CB 1.331 33.183 31.823 0.049 0.000 0.986 103 V HN 0.489 nan 8.190 nan 0.000 0.462 104 L N 3.960 125.264 121.223 0.134 0.000 2.331 104 L HA 0.680 5.020 4.340 0.000 0.000 0.275 104 L C -0.022 176.923 176.870 0.125 0.000 1.022 104 L CA 0.013 54.948 54.840 0.159 0.000 0.812 104 L CB 1.377 43.487 42.059 0.086 0.000 1.257 104 L HN 0.802 nan 8.230 nan 0.000 0.435 105 E N 2.387 122.692 120.200 0.175 0.000 2.642 105 E HA 0.158 4.508 4.350 0.000 0.000 0.374 105 E C -1.688 174.993 176.600 0.134 0.000 0.961 105 E CA -0.319 56.139 56.400 0.096 0.000 0.748 105 E CB 0.366 30.048 29.700 -0.030 0.000 1.516 105 E HN 0.683 nan 8.360 nan 0.000 0.388 106 D N 3.090 123.538 120.400 0.080 0.000 2.800 106 D HA -0.144 4.496 4.640 0.000 0.000 0.248 106 D C 0.670 177.015 176.300 0.075 0.000 1.091 106 D CA 1.617 55.658 54.000 0.068 0.000 0.746 106 D CB -1.406 39.434 40.800 0.068 0.000 1.062 106 D HN 1.040 nan 8.370 nan 0.000 0.431 107 G N -0.037 108.796 108.800 0.055 0.000 2.187 107 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 107 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 107 G C -0.036 174.879 174.900 0.024 0.000 1.000 107 G CA 0.793 45.911 45.100 0.029 0.000 0.718 107 G HN 0.622 nan 8.290 nan 0.000 0.519 108 D N -0.308 120.135 120.400 0.072 0.000 2.547 108 D HA 0.674 5.314 4.640 0.000 0.000 0.231 108 D C 0.416 176.719 176.300 0.005 0.000 1.099 108 D CA -0.514 53.477 54.000 -0.015 0.000 0.901 108 D CB 1.728 42.487 40.800 -0.069 0.000 1.478 108 D HN 0.547 nan 8.370 nan 0.000 0.471 109 I N -1.362 119.052 120.570 -0.259 0.000 2.693 109 I HA 0.725 4.895 4.170 0.000 0.000 0.303 109 I C -1.153 174.725 176.117 -0.399 0.000 1.025 109 I CA -0.794 60.441 61.300 -0.108 0.000 1.086 109 I CB 1.897 39.867 38.000 -0.050 0.000 1.268 109 I HN 0.153 nan 8.210 nan 0.000 0.440 110 F N 1.757 121.713 119.950 0.009 0.000 2.601 110 F HA 0.881 5.408 4.527 0.000 0.000 0.309 110 F C 0.413 176.220 175.800 0.013 0.000 1.089 110 F CA -0.546 57.460 58.000 0.011 0.000 0.940 110 F CB 2.419 41.424 39.000 0.008 0.000 1.273 110 F HN 0.995 nan 8.300 nan 0.000 0.450 111 G N 1.673 110.587 108.800 0.189 0.000 2.335 111 G HA2 0.034 3.994 3.960 0.000 0.000 0.592 111 G HA3 0.034 3.994 3.960 0.000 0.000 0.592 111 G C -0.680 174.264 174.900 0.074 0.000 1.442 111 G CA -0.847 44.324 45.100 0.118 0.000 0.976 111 G HN 0.519 nan 8.290 nan 0.000 0.652 112 D N 0.358 120.794 120.400 0.061 0.000 2.160 112 D HA -0.192 4.448 4.640 0.000 0.000 0.189 112 D C 2.859 179.185 176.300 0.042 0.000 1.003 112 D CA 2.850 56.877 54.000 0.046 0.000 0.846 112 D CB -0.478 40.346 40.800 0.041 0.000 0.949 112 D HN 1.040 nan 8.370 nan 0.000 0.446 113 A N 0.338 123.184 122.820 0.044 0.000 1.997 113 A HA -0.210 4.110 4.320 0.000 0.000 0.221 113 A C 2.513 180.120 177.584 0.038 0.000 1.172 113 A CA 1.749 53.811 52.037 0.041 0.000 0.645 113 A CB -0.715 18.310 19.000 0.042 0.000 0.813 113 A HN 0.202 nan 8.150 nan 0.000 0.454 114 V N 0.418 120.353 119.914 0.033 0.000 2.323 114 V HA -0.222 3.898 4.120 0.000 0.000 0.244 114 V C 2.216 178.320 176.094 0.016 0.000 1.041 114 V CA 2.023 64.333 62.300 0.017 0.000 1.025 114 V CB -1.034 30.784 31.823 -0.009 0.000 0.656 114 V HN 0.534 nan 8.190 nan 0.000 0.451 115 N N 0.464 119.175 118.700 0.019 0.000 2.149 115 N HA -0.145 4.595 4.740 0.000 0.000 0.188 115 N C 1.647 177.173 175.510 0.028 0.000 1.019 115 N CA 1.318 54.380 53.050 0.021 0.000 0.857 115 N CB -0.585 37.917 38.487 0.025 0.000 0.997 115 N HN 0.363 nan 8.380 nan 0.000 0.426 116 V N 0.722 120.656 119.914 0.033 0.000 2.548 116 V HA -0.086 4.034 4.120 0.000 0.000 0.249 116 V C 2.242 178.363 176.094 0.044 0.000 1.055 116 V CA 1.512 63.835 62.300 0.039 0.000 1.065 116 V CB -0.851 30.997 31.823 0.042 0.000 0.681 116 V HN 0.301 nan 8.190 nan 0.000 0.462 117 A N 0.186 123.032 122.820 0.043 0.000 1.898 117 A HA -0.070 4.250 4.320 0.000 0.000 0.216 117 A C 2.436 180.049 177.584 0.049 0.000 1.181 117 A CA 1.909 53.976 52.037 0.050 0.000 0.620 117 A CB -0.708 18.322 19.000 0.049 0.000 0.819 117 A HN 0.534 nan 8.150 nan 0.000 0.442 118 A N -0.263 122.579 122.820 0.038 0.000 1.877 118 A HA -0.159 4.161 4.320 0.000 0.000 0.216 118 A C 2.195 179.803 177.584 0.040 0.000 1.186 118 A CA 2.138 54.196 52.037 0.035 0.000 0.620 118 A CB -0.445 18.568 19.000 0.022 0.000 0.822 118 A HN 0.421 nan 8.150 nan 0.000 0.443 119 R N -0.590 119.932 120.500 0.038 0.000 2.081 119 R HA -0.053 4.287 4.340 0.000 0.000 0.235 119 R C 1.757 178.084 176.300 0.046 0.000 1.131 119 R CA 1.301 57.424 56.100 0.038 0.000 0.960 119 R CB -0.930 29.390 30.300 0.033 0.000 0.856 119 R HN 0.379 nan 8.270 nan 0.000 0.436 120 L N 1.421 122.677 121.223 0.056 0.000 2.042 120 L HA -0.139 4.201 4.340 0.000 0.000 0.210 120 L C 2.399 179.314 176.870 0.076 0.000 1.076 120 L CA 1.967 56.849 54.840 0.070 0.000 0.749 120 L CB -1.111 40.998 42.059 0.083 0.000 0.893 120 L HN 0.368 nan 8.230 nan 0.000 0.432 121 E N 0.157 120.401 120.200 0.073 0.000 2.058 121 E HA -0.238 4.112 4.350 0.000 0.000 0.194 121 E C 2.081 178.723 176.600 0.070 0.000 0.997 121 E CA 1.657 58.105 56.400 0.079 0.000 0.801 121 E CB 0.011 29.755 29.700 0.074 0.000 0.746 121 E HN 0.393 nan 8.360 nan 0.000 0.450 122 A N 1.737 124.591 122.820 0.057 0.000 1.930 122 A HA -0.102 4.218 4.320 0.000 0.000 0.217 122 A C 2.374 179.983 177.584 0.042 0.000 1.175 122 A CA 1.560 53.626 52.037 0.048 0.000 0.627 122 A CB -0.734 18.289 19.000 0.038 0.000 0.815 122 A HN 0.533 nan 8.150 nan 0.000 0.443 123 I N -3.409 117.186 120.570 0.042 0.000 3.603 123 I HA 0.152 4.322 4.170 0.000 0.000 0.297 123 I C 1.034 177.174 176.117 0.038 0.000 1.269 123 I CA 0.289 61.609 61.300 0.033 0.000 1.361 123 I CB -0.296 37.720 38.000 0.027 0.000 1.063 123 I HN 0.158 nan 8.210 nan 0.000 0.448 124 S N 2.928 118.662 115.700 0.057 0.000 2.563 124 S HA -0.028 4.442 4.470 0.000 0.000 0.284 124 S C 0.420 175.048 174.600 0.048 0.000 1.331 124 S CA -0.356 57.885 58.200 0.068 0.000 1.047 124 S CB 0.146 63.405 63.200 0.098 0.000 0.859 124 S HN 0.632 nan 8.310 nan 0.000 0.514 125 E N 3.939 124.158 120.200 0.032 0.000 2.349 125 E HA 0.374 4.724 4.350 0.000 0.000 0.265 125 E C -2.692 173.918 176.600 0.018 0.000 1.064 125 E CA -2.153 54.252 56.400 0.009 0.000 0.886 125 E CB -0.083 29.604 29.700 -0.022 0.000 1.036 125 E HN 0.316 nan 8.360 nan 0.000 0.413 126 P HA 0.062 nan 4.420 nan 0.000 0.267 126 P C 0.486 177.792 177.300 0.011 0.000 1.205 126 P CA 1.214 64.325 63.100 0.018 0.000 0.765 126 P CB 0.705 32.402 31.700 -0.005 0.000 0.828 127 G N 1.394 110.224 108.800 0.051 0.000 2.179 127 G HA2 -0.140 3.820 3.960 0.000 0.000 0.260 127 G HA3 -0.140 3.820 3.960 0.000 0.000 0.260 127 G C 0.408 175.359 174.900 0.085 0.000 0.977 127 G CA 0.165 45.301 45.100 0.060 0.000 0.641 127 G HN 0.853 nan 8.290 nan 0.000 0.533 128 A N -0.777 122.096 122.820 0.089 0.000 2.452 128 A HA 0.943 5.263 4.320 0.000 0.000 0.285 128 A C -0.197 177.549 177.584 0.269 0.000 1.209 128 A CA -0.548 51.565 52.037 0.126 0.000 0.940 128 A CB 1.033 20.037 19.000 0.008 0.000 1.440 128 A HN 0.818 nan 8.150 nan 0.000 0.480 129 I N -0.516 120.267 120.570 0.355 0.000 2.534 129 I HA 0.296 4.466 4.170 0.000 0.000 0.288 129 I C -1.286 175.034 176.117 0.339 0.000 1.077 129 I CA -0.295 61.200 61.300 0.325 0.000 1.051 129 I CB 1.832 40.044 38.000 0.353 0.000 1.234 129 I HN 0.444 nan 8.210 nan 0.000 0.425 130 C N 6.008 125.464 119.300 0.260 0.000 2.329 130 C HA 0.717 5.177 4.460 0.000 0.000 0.329 130 C C 0.214 175.348 174.990 0.241 0.000 1.275 130 C CA -0.541 58.635 59.018 0.263 0.000 1.726 130 C CB 1.241 29.084 27.740 0.171 0.000 2.291 130 C HN 0.562 nan 8.230 nan 0.000 0.514 131 V N 2.667 122.747 119.914 0.276 0.000 2.823 131 V HA 0.864 4.984 4.120 0.000 0.000 0.312 131 V C 0.079 176.287 176.094 0.191 0.000 1.072 131 V CA -0.334 62.067 62.300 0.169 0.000 0.937 131 V CB 1.692 33.551 31.823 0.060 0.000 1.013 131 V HN 0.940 nan 8.190 nan 0.000 0.430 132 S N 1.564 117.345 115.700 0.135 0.000 2.608 132 S HA 0.141 4.611 4.470 0.000 0.000 0.261 132 S C 0.790 175.519 174.600 0.214 0.000 1.314 132 S CA 0.792 59.088 58.200 0.161 0.000 0.992 132 S CB 0.869 64.130 63.200 0.100 0.000 0.935 132 S HN 1.031 nan 8.310 nan 0.000 0.564 133 D N 0.385 120.953 120.400 0.279 0.000 2.144 133 D HA -0.098 4.542 4.640 0.000 0.000 0.199 133 D C 1.577 177.940 176.300 0.105 0.000 0.984 133 D CA 1.487 55.673 54.000 0.311 0.000 0.834 133 D CB -0.363 40.648 40.800 0.351 0.000 0.955 133 D HN 0.630 nan 8.370 nan 0.000 0.465 134 I N -0.395 120.219 120.570 0.072 0.000 2.163 134 I HA -0.263 3.907 4.170 0.000 0.000 0.243 134 I C 2.411 178.504 176.117 -0.041 0.000 1.085 134 I CA 0.636 61.944 61.300 0.013 0.000 1.347 134 I CB -0.264 37.746 38.000 0.017 0.000 1.044 134 I HN -0.006 nan 8.210 nan 0.000 0.408 135 V N 0.291 120.183 119.914 -0.037 0.000 2.407 135 V HA -0.319 3.801 4.120 0.000 0.000 0.248 135 V C 2.513 178.486 176.094 -0.201 0.000 1.055 135 V CA 2.045 64.285 62.300 -0.100 0.000 1.049 135 V CB -0.914 30.861 31.823 -0.081 0.000 0.662 135 V HN 0.531 nan 8.190 nan 0.000 0.455 136 H N 0.195 119.059 119.070 -0.343 0.000 2.387 136 H HA -0.151 4.405 4.556 0.000 0.000 0.299 136 H C 2.312 177.350 175.328 -0.483 0.000 1.090 136 H CA 1.831 57.525 56.048 -0.590 0.000 1.332 136 H CB 0.219 29.355 29.762 -1.044 0.000 1.386 136 H HN 0.528 nan 8.280 nan 0.000 0.516 137 Q N -0.130 119.462 119.800 -0.346 0.000 2.291 137 Q HA -0.058 4.282 4.340 0.000 0.000 0.205 137 Q C 2.320 178.149 176.000 -0.285 0.000 0.970 137 Q CA 0.998 56.622 55.803 -0.298 0.000 0.876 137 Q CB 0.351 29.010 28.738 -0.132 0.000 0.935 137 Q HN 0.561 nan 8.270 nan 0.000 0.455 138 I N -0.023 120.392 120.570 -0.258 0.000 3.035 138 I HA -0.107 4.063 4.170 0.000 0.000 0.271 138 I C 1.983 177.955 176.117 -0.242 0.000 1.190 138 I CA 1.169 62.347 61.300 -0.203 0.000 1.472 138 I CB 0.175 38.087 38.000 -0.146 0.000 1.116 138 I HN 0.240 nan 8.210 nan 0.000 0.443 139 T N -2.483 111.868 114.554 -0.337 0.000 2.990 139 T HA -0.015 4.335 4.350 0.000 0.000 0.249 139 T C 1.745 176.223 174.700 -0.370 0.000 1.039 139 T CA 0.044 61.952 62.100 -0.322 0.000 1.036 139 T CB -0.122 68.555 68.868 -0.318 0.000 0.994 139 T HN 0.375 nan 8.240 nan 0.000 0.489 140 Q N 1.875 121.333 119.800 -0.570 0.000 2.142 140 Q HA -0.276 4.064 4.340 0.000 0.000 0.213 140 Q C 1.109 176.951 176.000 -0.262 0.000 1.004 140 Q CA 2.335 57.807 55.803 -0.551 0.000 0.883 140 Q CB -0.796 27.489 28.738 -0.756 0.000 0.939 140 Q HN 0.399 nan 8.270 nan 0.000 0.413 141 D N -0.626 119.641 120.400 -0.221 0.000 2.350 141 D HA 0.045 4.685 4.640 0.000 0.000 0.213 141 D C 1.583 177.820 176.300 -0.106 0.000 1.031 141 D CA 0.132 54.052 54.000 -0.133 0.000 0.861 141 D CB 0.182 40.912 40.800 -0.116 0.000 0.926 141 D HN 0.206 nan 8.370 nan 0.000 0.520 142 R N 0.165 120.589 120.500 -0.126 0.000 2.246 142 R HA 0.152 4.492 4.340 0.000 0.000 0.199 142 R C 0.230 176.478 176.300 -0.086 0.000 0.984 142 R CA 0.140 56.178 56.100 -0.102 0.000 1.015 142 R CB 0.614 30.845 30.300 -0.116 0.000 0.930 142 R HN 0.003 nan 8.270 nan 0.000 0.475 143 V N 1.271 121.134 119.914 -0.085 0.000 2.487 143 V HA 0.093 4.213 4.120 0.000 0.000 0.298 143 V C 1.158 177.245 176.094 -0.011 0.000 1.028 143 V CA -0.306 61.961 62.300 -0.055 0.000 0.860 143 V CB 2.057 33.848 31.823 -0.053 0.000 0.991 143 V HN 0.192 nan 8.190 nan 0.000 0.427 144 S N 2.594 118.291 115.700 -0.005 0.000 2.402 144 S HA -0.048 4.422 4.470 0.000 0.000 0.229 144 S C 0.613 175.255 174.600 0.070 0.000 1.021 144 S CA 0.244 58.460 58.200 0.026 0.000 0.974 144 S CB -0.230 62.981 63.200 0.019 0.000 0.800 144 S HN 0.799 nan 8.310 nan 0.000 0.484 145 E N 3.632 123.866 120.200 0.057 0.000 2.465 145 E HA 0.189 4.539 4.350 0.000 0.000 0.260 145 E C -2.311 174.431 176.600 0.236 0.000 0.980 145 E CA -1.147 55.314 56.400 0.103 0.000 0.927 145 E CB 0.171 29.766 29.700 -0.175 0.000 0.934 145 E HN 0.359 nan 8.360 nan 0.000 0.459 146 P HA 0.239 nan 4.420 nan 0.000 0.286 146 P C -1.022 176.462 177.300 0.307 0.000 1.261 146 P CA -0.273 63.021 63.100 0.323 0.000 0.821 146 P CB 0.687 32.514 31.700 0.211 0.000 1.013 147 F N -0.314 119.831 119.950 0.325 0.000 2.579 147 F HA 0.464 4.991 4.527 0.000 0.000 0.324 147 F C 0.645 176.663 175.800 0.364 0.000 1.058 147 F CA -0.301 57.918 58.000 0.366 0.000 0.944 147 F CB 2.274 41.496 39.000 0.370 0.000 1.245 147 F HN 0.077 nan 8.300 nan 0.000 0.477 148 T N 1.025 115.850 114.554 0.450 0.000 2.812 148 T HA 0.128 4.478 4.350 0.000 0.000 0.282 148 T C -1.055 173.639 174.700 -0.009 0.000 0.990 148 T CA -0.680 61.558 62.100 0.230 0.000 0.960 148 T CB 1.165 70.077 68.868 0.072 0.000 0.948 148 T HN 0.433 nan 8.240 nan 0.000 0.438 149 D N 2.156 122.273 120.400 -0.472 0.000 2.533 149 D HA -0.014 4.626 4.640 0.000 0.000 0.236 149 D C 0.274 176.269 176.300 -0.508 0.000 1.137 149 D CA -0.128 53.210 54.000 -1.103 0.000 0.867 149 D CB 0.855 40.981 40.800 -1.122 0.000 1.170 149 D HN 0.255 nan 8.370 nan 0.000 0.474 150 L N 3.000 123.945 121.223 -0.464 0.000 2.731 150 L HA 0.323 4.663 4.340 0.000 0.000 0.240 150 L C 1.211 177.955 176.870 -0.210 0.000 1.120 150 L CA 1.075 55.772 54.840 -0.238 0.000 0.913 150 L CB -0.277 41.696 42.059 -0.144 0.000 1.213 150 L HN 0.841 nan 8.230 nan 0.000 0.515 151 G N -0.482 108.152 108.800 -0.277 0.000 2.587 151 G HA2 -0.183 3.777 3.960 0.000 0.000 0.212 151 G HA3 -0.183 3.777 3.960 0.000 0.000 0.212 151 G C -0.625 174.195 174.900 -0.134 0.000 1.327 151 G CA -0.362 44.627 45.100 -0.185 0.000 0.898 151 G HN 0.059 nan 8.290 nan 0.000 0.551 152 L N -0.201 120.973 121.223 -0.082 0.000 2.379 152 L HA 0.739 5.079 4.340 0.000 0.000 0.269 152 L C 0.261 177.112 176.870 -0.033 0.000 1.084 152 L CA -0.606 54.205 54.840 -0.048 0.000 0.802 152 L CB 1.670 43.710 42.059 -0.032 0.000 1.175 152 L HN 0.601 nan 8.230 nan 0.000 0.448 153 Q N 1.949 121.740 119.800 -0.015 0.000 2.275 153 Q HA 0.289 4.629 4.340 0.000 0.000 0.266 153 Q C -1.007 174.995 176.000 0.004 0.000 1.002 153 Q CA -0.770 55.030 55.803 -0.005 0.000 0.761 153 Q CB 1.900 30.639 28.738 0.002 0.000 1.255 153 Q HN 0.356 nan 8.270 nan 0.000 0.446 154 K N 1.578 121.980 120.400 0.004 0.000 2.249 154 K HA 0.622 4.943 4.320 0.000 0.000 0.280 154 K C -1.292 175.315 176.600 0.012 0.000 1.033 154 K CA -0.322 55.970 56.287 0.008 0.000 0.946 154 K CB 0.959 33.462 32.500 0.005 0.000 1.005 154 K HN 0.361 nan 8.250 nan 0.000 0.469 155 V N 4.297 124.221 119.914 0.016 0.000 2.604 155 V HA 0.296 4.416 4.120 0.000 0.000 0.305 155 V C -0.548 175.557 176.094 0.018 0.000 1.043 155 V CA -1.159 61.153 62.300 0.019 0.000 0.888 155 V CB 1.436 33.274 31.823 0.024 0.000 0.995 155 V HN 0.890 nan 8.190 nan 0.000 0.429 156 K N 4.058 124.469 120.400 0.018 0.000 2.473 156 K HA -0.044 4.276 4.320 0.000 0.000 0.277 156 K C 0.689 177.301 176.600 0.019 0.000 1.052 156 K CA 1.554 57.851 56.287 0.017 0.000 1.114 156 K CB -0.760 31.750 32.500 0.017 0.000 0.869 156 K HN 0.811 nan 8.250 nan 0.000 0.481 157 N N 1.230 119.940 118.700 0.018 0.000 2.909 157 N HA -0.225 4.515 4.740 0.000 0.000 0.242 157 N C -1.065 174.457 175.510 0.021 0.000 0.975 157 N CA 0.748 53.809 53.050 0.020 0.000 0.921 157 N CB -1.029 37.472 38.487 0.022 0.000 1.112 157 N HN 0.369 nan 8.380 nan 0.000 0.581 158 I N 0.919 121.502 120.570 0.021 0.000 2.339 158 I HA 0.166 4.336 4.170 0.000 0.000 0.290 158 I C 1.646 177.774 176.117 0.018 0.000 0.994 158 I CA -0.308 61.005 61.300 0.021 0.000 1.191 158 I CB 1.597 39.611 38.000 0.024 0.000 1.343 158 I HN 0.062 nan 8.210 nan 0.000 0.458 159 T N 3.437 118.001 114.554 0.017 0.000 2.737 159 T HA 0.010 4.360 4.350 0.000 0.000 0.265 159 T C 1.042 175.751 174.700 0.014 0.000 1.038 159 T CA 0.712 62.821 62.100 0.015 0.000 1.144 159 T CB -0.188 68.688 68.868 0.014 0.000 0.866 159 T HN 0.363 nan 8.240 nan 0.000 0.434 160 R N 3.030 123.540 120.500 0.017 0.000 2.248 160 R HA 0.263 4.603 4.340 0.000 0.000 0.328 160 R C -2.392 173.919 176.300 0.018 0.000 1.067 160 R CA -1.671 54.440 56.100 0.017 0.000 0.924 160 R CB 0.180 30.491 30.300 0.020 0.000 1.013 160 R HN 0.375 nan 8.270 nan 0.000 0.454 161 P HA 0.057 nan 4.420 nan 0.000 0.271 161 P C -0.373 176.939 177.300 0.020 0.000 1.233 161 P CA -0.057 63.052 63.100 0.014 0.000 0.789 161 P CB 0.683 32.386 31.700 0.006 0.000 0.951 162 I N 0.459 121.042 120.570 0.022 0.000 2.530 162 I HA 0.354 4.524 4.170 0.000 0.000 0.297 162 I C 0.849 176.980 176.117 0.024 0.000 1.011 162 I CA -0.902 60.419 61.300 0.035 0.000 1.107 162 I CB 1.635 39.663 38.000 0.047 0.000 1.285 162 I HN 0.239 nan 8.210 nan 0.000 0.436 163 R N 4.770 125.294 120.500 0.040 0.000 2.298 163 R HA 0.637 4.977 4.340 0.000 0.000 0.310 163 R C -1.587 174.728 176.300 0.025 0.000 1.068 163 R CA -0.187 55.911 56.100 -0.004 0.000 0.957 163 R CB 0.695 31.011 30.300 0.027 0.000 1.003 163 R HN 0.478 nan 8.270 nan 0.000 0.454 164 V N 5.726 125.585 119.914 -0.092 0.000 2.495 164 V HA 0.425 4.546 4.120 0.000 0.000 0.298 164 V C -0.926 175.084 176.094 -0.142 0.000 1.031 164 V CA -0.653 61.645 62.300 -0.004 0.000 0.871 164 V CB 1.301 33.132 31.823 0.014 0.000 0.988 164 V HN 0.758 nan 8.190 nan 0.000 0.432 165 W N 2.810 124.130 121.300 0.033 0.000 2.606 165 W HA 0.734 5.394 4.660 0.000 0.000 0.332 165 W C 0.022 176.706 176.519 0.276 0.000 1.052 165 W CA -0.364 57.025 57.345 0.074 0.000 1.223 165 W CB 1.332 30.734 29.460 -0.096 0.000 1.383 165 W HN 0.456 nan 8.180 nan 0.000 0.524 166 Q N 2.084 122.189 119.800 0.507 0.000 2.372 166 Q HA 0.414 4.754 4.340 0.000 0.000 0.273 166 Q C -1.858 174.242 176.000 0.167 0.000 1.078 166 Q CA -0.871 55.149 55.803 0.362 0.000 0.806 166 Q CB 2.288 31.111 28.738 0.143 0.000 1.332 166 Q HN 0.641 nan 8.270 nan 0.000 0.435 167 W N 5.130 126.254 121.300 -0.294 0.000 2.656 167 W HA 0.598 5.258 4.660 0.000 0.000 0.327 167 W C -1.611 174.756 176.519 -0.252 0.000 1.041 167 W CA -0.590 56.406 57.345 -0.581 0.000 1.229 167 W CB 1.330 30.052 29.460 -1.230 0.000 1.397 167 W HN 0.478 nan 8.180 nan 0.000 0.479 168 V N 4.485 123.752 119.914 -1.078 0.000 2.864 168 V HA 0.748 4.868 4.120 0.000 0.000 0.314 168 V C -2.374 172.692 176.094 -1.712 0.000 1.073 168 V CA -2.855 58.779 62.300 -1.110 0.000 0.956 168 V CB 1.397 32.900 31.823 -0.533 0.000 1.023 168 V HN 0.542 nan 8.190 nan 0.000 0.435 169 P HA 0.206 nan 4.420 nan 0.000 0.271 169 P C -0.003 177.036 177.300 -0.435 0.000 1.233 169 P CA 0.138 62.761 63.100 -0.795 0.000 0.789 169 P CB 0.542 32.042 31.700 -0.333 0.000 0.951 170 D N -0.468 119.809 120.400 -0.205 0.000 2.292 170 D HA -0.126 4.515 4.640 0.000 0.000 0.205 170 D C 1.022 177.247 176.300 -0.126 0.000 0.994 170 D CA 1.633 55.560 54.000 -0.122 0.000 0.897 170 D CB -0.121 40.659 40.800 -0.033 0.000 0.907 170 D HN 0.454 nan 8.370 nan 0.000 0.467 171 A N 0.000 122.737 122.820 -0.139 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.968 52.037 -0.116 0.000 0.836 171 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486