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_C DATA FIRST_RESID 0 DATA SEQUENCE AERRLCAILA ADXAGYSRLX XXXETDVLNR QKLYRRELID PAIAQAGGQI DATA SEQUENCE VKTTGDGXLA RFDTAQAALR CALEIQQAXQ QREEDTPRKE RIQYRIGINI DATA SEQUENCE GDIVLEDGDI FGDAVNVAAR LEAISEPGAI CVSDIVHQIT QDRVSEPFTD DATA SEQUENCE LGLQKVKNIT RPIRVWQWVP DA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.581 177.584 -0.005 0.000 1.274 0 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 0 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 1 E N 1.179 121.382 120.200 0.006 0.000 2.291 1 E HA 0.503 4.853 4.350 0.000 0.000 0.276 1 E C -1.147 175.468 176.600 0.025 0.000 0.896 1 E CA -0.728 55.681 56.400 0.015 0.000 0.774 1 E CB 1.302 31.014 29.700 0.020 0.000 1.227 1 E HN 0.404 nan 8.360 nan 0.000 0.413 2 R N 2.936 123.448 120.500 0.020 0.000 2.514 2 R HA 0.580 4.920 4.340 0.000 0.000 0.301 2 R C -0.647 175.668 176.300 0.024 0.000 0.962 2 R CA -0.595 55.520 56.100 0.025 0.000 0.882 2 R CB 1.629 31.939 30.300 0.017 0.000 1.143 2 R HN 0.813 nan 8.270 nan 0.000 0.452 3 R N 1.192 121.710 120.500 0.030 0.000 2.728 3 R HA 0.269 4.609 4.340 0.000 0.000 0.259 3 R C -1.420 174.897 176.300 0.030 0.000 1.057 3 R CA -0.846 55.269 56.100 0.026 0.000 0.908 3 R CB 0.655 30.969 30.300 0.023 0.000 1.259 3 R HN 0.432 nan 8.270 nan 0.000 0.472 4 L N 2.739 123.977 121.223 0.025 0.000 2.433 4 L HA 0.345 4.685 4.340 0.000 0.000 0.275 4 L C -0.905 175.985 176.870 0.032 0.000 1.128 4 L CA 0.009 54.865 54.840 0.026 0.000 0.875 4 L CB 0.523 42.594 42.059 0.019 0.000 1.171 4 L HN 0.705 nan 8.230 nan 0.000 0.463 5 C N 3.651 122.975 119.300 0.040 0.000 2.797 5 C HA 0.693 5.153 4.460 0.000 0.000 0.306 5 C C 0.376 175.405 174.990 0.066 0.000 1.207 5 C CA -0.962 58.089 59.018 0.056 0.000 1.507 5 C CB 1.780 29.553 27.740 0.055 0.000 2.028 5 C HN 0.864 nan 8.230 nan 0.000 0.475 6 A N 2.712 125.591 122.820 0.098 0.000 2.363 6 A HA 0.781 5.101 4.320 0.000 0.000 0.270 6 A C -0.748 176.942 177.584 0.177 0.000 1.121 6 A CA -0.033 52.068 52.037 0.108 0.000 0.800 6 A CB 0.049 19.096 19.000 0.078 0.000 1.052 6 A HN 0.741 nan 8.150 nan 0.000 0.493 7 I N 2.235 122.883 120.570 0.130 0.000 2.436 7 I HA 0.412 4.582 4.170 0.000 0.000 0.289 7 I C -0.453 175.745 176.117 0.134 0.000 1.010 7 I CA -0.202 61.176 61.300 0.130 0.000 1.098 7 I CB 1.824 39.867 38.000 0.072 0.000 1.266 7 I HN 0.643 nan 8.210 nan 0.000 0.434 8 L N 6.207 127.540 121.223 0.183 0.000 2.333 8 L HA 0.911 5.251 4.340 0.000 0.000 0.280 8 L C -0.665 176.265 176.870 0.101 0.000 1.004 8 L CA -0.305 54.626 54.840 0.153 0.000 0.820 8 L CB 1.326 43.537 42.059 0.255 0.000 1.247 8 L HN 0.763 nan 8.230 nan 0.000 0.416 9 A N 4.462 127.327 122.820 0.075 0.000 2.330 9 A HA 0.924 5.244 4.320 0.000 0.000 0.313 9 A C -0.880 176.743 177.584 0.065 0.000 1.124 9 A CA -0.155 51.917 52.037 0.058 0.000 0.774 9 A CB 1.512 20.541 19.000 0.049 0.000 1.198 9 A HN 0.928 nan 8.150 nan 0.000 0.465 10 A N 2.090 124.947 122.820 0.061 0.000 2.475 10 A HA 0.848 5.168 4.320 0.000 0.000 0.301 10 A C -1.135 176.516 177.584 0.112 0.000 1.059 10 A CA -0.373 51.712 52.037 0.079 0.000 0.710 10 A CB 1.749 20.761 19.000 0.020 0.000 1.288 10 A HN 0.838 nan 8.150 nan 0.000 0.408 14 G N 1.445 110.197 108.800 -0.079 0.000 2.475 14 G HA2 0.224 4.184 3.960 0.000 0.000 0.223 14 G HA3 0.224 4.184 3.960 0.000 0.000 0.223 14 G C 0.012 174.866 174.900 -0.077 0.000 1.201 14 G CA 0.546 45.534 45.100 -0.186 0.000 0.962 14 G HN 2.234 nan 8.290 nan 0.000 0.586 15 Y N 0.178 120.466 120.300 -0.019 0.000 2.958 15 Y HA -0.041 4.509 4.550 0.000 0.000 0.212 15 Y C 1.652 177.548 175.900 -0.007 0.000 1.168 15 Y CA 1.189 59.281 58.100 -0.013 0.000 0.896 15 Y CB -1.777 36.673 38.460 -0.016 0.000 1.183 15 Y HN 1.527 nan 8.280 nan 0.000 0.476 16 S N 0.014 115.754 115.700 0.067 0.000 2.558 16 S HA 0.098 4.568 4.470 0.000 0.000 0.288 16 S C 1.559 176.195 174.600 0.060 0.000 1.318 16 S CA -0.432 57.797 58.200 0.047 0.000 1.056 16 S CB 0.892 64.101 63.200 0.016 0.000 0.853 16 S HN 0.505 nan 8.310 nan 0.000 0.505 17 R N 1.826 122.355 120.500 0.049 0.000 2.159 17 R HA 0.009 4.349 4.340 0.000 0.000 0.237 17 R C 0.708 177.029 176.300 0.034 0.000 1.131 17 R CA 1.543 57.668 56.100 0.043 0.000 0.982 17 R CB -1.031 29.289 30.300 0.033 0.000 0.868 17 R HN 0.735 nan 8.270 nan 0.000 0.453 24 T N 1.502 116.013 114.554 -0.070 0.000 2.668 24 T HA -0.091 4.259 4.350 0.000 0.000 0.262 24 T C 1.344 175.998 174.700 -0.076 0.000 1.045 24 T CA 1.687 63.749 62.100 -0.062 0.000 1.152 24 T CB -0.557 68.286 68.868 -0.041 0.000 0.864 24 T HN -0.029 nan 8.240 nan 0.000 0.419 25 D N 0.595 120.951 120.400 -0.073 0.000 2.389 25 D HA -0.004 4.636 4.640 0.000 0.000 0.221 25 D C 1.722 177.961 176.300 -0.101 0.000 0.974 25 D CA 0.299 54.255 54.000 -0.073 0.000 0.923 25 D CB -0.156 40.611 40.800 -0.055 0.000 0.892 25 D HN 0.258 nan 8.370 nan 0.000 0.518 26 V N 0.316 120.141 119.914 -0.149 0.000 3.635 26 V HA 0.043 4.163 4.120 0.000 0.000 0.266 26 V C 1.605 177.596 176.094 -0.171 0.000 1.316 26 V CA 0.061 62.235 62.300 -0.211 0.000 1.060 26 V CB 0.652 32.213 31.823 -0.437 0.000 0.820 26 V HN 0.144 nan 8.190 nan 0.000 0.447 27 L N 1.914 123.061 121.223 -0.127 0.000 2.068 27 L HA -0.070 4.270 4.340 0.000 0.000 0.204 27 L C 2.210 179.047 176.870 -0.054 0.000 1.076 27 L CA 2.786 57.580 54.840 -0.077 0.000 0.753 27 L CB -1.183 40.842 42.059 -0.056 0.000 0.910 27 L HN 0.659 nan 8.230 nan 0.000 0.439 28 N N 1.496 120.159 118.700 -0.061 0.000 2.043 28 N HA -0.296 4.444 4.740 0.000 0.000 0.193 28 N C 1.824 177.288 175.510 -0.077 0.000 1.037 28 N CA 2.056 55.072 53.050 -0.057 0.000 0.851 28 N CB -0.999 37.456 38.487 -0.054 0.000 1.027 28 N HN 0.474 nan 8.380 nan 0.000 0.422 29 R N -0.144 120.294 120.500 -0.104 0.000 2.341 29 R HA -0.102 4.238 4.340 0.000 0.000 0.213 29 R C 1.708 177.904 176.300 -0.173 0.000 1.082 29 R CA 1.199 57.193 56.100 -0.177 0.000 1.017 29 R CB -0.224 29.969 30.300 -0.178 0.000 0.860 29 R HN 0.429 nan 8.270 nan 0.000 0.473 30 Q N 1.992 121.766 119.800 -0.043 0.000 2.033 30 Q HA -0.047 4.293 4.340 0.000 0.000 0.196 30 Q C 1.443 177.488 176.000 0.075 0.000 0.970 30 Q CA 1.677 57.526 55.803 0.077 0.000 0.828 30 Q CB 0.037 28.822 28.738 0.078 0.000 0.895 30 Q HN 0.370 nan 8.270 nan 0.000 0.440 31 K N 0.081 120.494 120.400 0.021 0.000 2.360 31 K HA -0.115 4.206 4.320 0.000 0.000 0.201 31 K C 1.995 178.597 176.600 0.003 0.000 1.046 31 K CA 1.002 57.302 56.287 0.021 0.000 0.940 31 K CB -0.190 32.311 32.500 0.002 0.000 0.748 31 K HN 0.245 nan 8.250 nan 0.000 0.465 32 L N -0.290 120.899 121.223 -0.056 0.000 2.023 32 L HA -0.181 4.159 4.340 0.000 0.000 0.205 32 L C 1.913 178.760 176.870 -0.039 0.000 1.073 32 L CA 1.456 56.231 54.840 -0.109 0.000 0.745 32 L CB -0.239 41.664 42.059 -0.260 0.000 0.900 32 L HN 0.074 nan 8.230 nan 0.000 0.435 33 Y N -0.135 120.207 120.300 0.071 0.000 2.274 33 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 33 Y C 2.818 178.758 175.900 0.068 0.000 1.145 33 Y CA 1.298 59.455 58.100 0.095 0.000 1.203 33 Y CB -0.621 37.946 38.460 0.178 0.000 0.984 33 Y HN 0.192 nan 8.280 nan 0.000 0.533 34 R N 0.485 121.105 120.500 0.201 0.000 2.081 34 R HA -0.145 4.195 4.340 0.000 0.000 0.235 34 R C 2.141 178.482 176.300 0.068 0.000 1.131 34 R CA 1.506 57.670 56.100 0.108 0.000 0.960 34 R CB -0.020 30.330 30.300 0.084 0.000 0.856 34 R HN 0.304 nan 8.270 nan 0.000 0.436 35 R N -0.092 120.443 120.500 0.058 0.000 2.093 35 R HA -0.089 4.251 4.340 0.000 0.000 0.224 35 R C 2.144 178.470 176.300 0.043 0.000 1.101 35 R CA 1.584 57.706 56.100 0.036 0.000 0.979 35 R CB -0.026 30.285 30.300 0.019 0.000 0.877 35 R HN 0.478 nan 8.270 nan 0.000 0.441 36 E N -0.096 120.143 120.200 0.065 0.000 2.340 36 E HA -0.051 4.299 4.350 0.000 0.000 0.194 36 E C 1.540 178.195 176.600 0.092 0.000 0.996 36 E CA 0.435 56.877 56.400 0.070 0.000 0.869 36 E CB 0.258 29.998 29.700 0.067 0.000 0.835 36 E HN 0.156 nan 8.360 nan 0.000 0.493 37 L N -0.494 120.801 121.223 0.120 0.000 2.663 37 L HA 0.319 4.659 4.340 0.000 0.000 0.218 37 L C 1.585 178.478 176.870 0.039 0.000 1.043 37 L CA 0.460 55.358 54.840 0.097 0.000 0.876 37 L CB 0.146 42.292 42.059 0.144 0.000 1.263 37 L HN 0.053 nan 8.230 nan 0.000 0.486 38 I N 0.487 121.075 120.570 0.029 0.000 2.206 38 I HA -0.106 4.064 4.170 0.000 0.000 0.239 38 I C 1.843 177.957 176.117 -0.006 0.000 1.078 38 I CA 1.415 62.700 61.300 -0.025 0.000 1.367 38 I CB -0.518 37.441 38.000 -0.067 0.000 1.078 38 I HN 0.187 nan 8.210 nan 0.000 0.413 39 D N 0.182 120.584 120.400 0.004 0.000 2.144 39 D HA -0.125 4.515 4.640 0.000 0.000 0.199 39 D C -0.613 175.690 176.300 0.006 0.000 0.984 39 D CA 1.467 55.466 54.000 -0.001 0.000 0.834 39 D CB -1.549 39.251 40.800 0.000 0.000 0.955 39 D HN 0.256 nan 8.370 nan 0.000 0.465 40 P HA -0.038 nan 4.420 nan 0.000 0.217 40 P C 1.103 178.415 177.300 0.020 0.000 1.150 40 P CA 1.537 64.647 63.100 0.017 0.000 0.832 40 P CB 0.010 31.724 31.700 0.023 0.000 0.787 41 A N -0.434 122.399 122.820 0.022 0.000 1.873 41 A HA -0.158 4.162 4.320 0.000 0.000 0.215 41 A C 2.218 179.842 177.584 0.067 0.000 1.186 41 A CA 1.338 53.393 52.037 0.030 0.000 0.616 41 A CB -1.555 17.453 19.000 0.014 0.000 0.823 41 A HN 0.067 nan 8.150 nan 0.000 0.442 42 I N -0.141 120.471 120.570 0.069 0.000 2.127 42 I HA -0.323 3.847 4.170 0.000 0.000 0.241 42 I C 3.026 179.170 176.117 0.046 0.000 1.075 42 I CA 1.271 62.627 61.300 0.094 0.000 1.334 42 I CB -0.542 37.455 38.000 -0.005 0.000 1.040 42 I HN 0.373 nan 8.210 nan 0.000 0.405 43 A N 0.125 122.950 122.820 0.007 0.000 1.940 43 A HA -0.318 4.002 4.320 0.000 0.000 0.219 43 A C 2.225 179.820 177.584 0.019 0.000 1.176 43 A CA 2.251 54.285 52.037 -0.004 0.000 0.631 43 A CB -0.673 18.323 19.000 -0.007 0.000 0.814 43 A HN 0.472 nan 8.150 nan 0.000 0.446 44 Q N -0.298 119.522 119.800 0.034 0.000 2.083 44 Q HA 0.108 4.448 4.340 0.000 0.000 0.198 44 Q C 1.763 177.794 176.000 0.051 0.000 0.969 44 Q CA 1.746 57.569 55.803 0.033 0.000 0.838 44 Q CB -0.529 28.224 28.738 0.025 0.000 0.900 44 Q HN 0.537 nan 8.270 nan 0.000 0.436 45 A N -0.562 122.313 122.820 0.092 0.000 2.261 45 A HA 0.369 4.689 4.320 0.000 0.000 0.208 45 A C 1.266 178.960 177.584 0.183 0.000 1.223 45 A CA 0.637 52.755 52.037 0.135 0.000 0.833 45 A CB -1.116 17.988 19.000 0.172 0.000 0.830 45 A HN 0.638 nan 8.150 nan 0.000 0.483 46 G N -1.480 107.380 108.800 0.100 0.000 2.249 46 G HA2 -0.019 3.941 3.960 0.000 0.000 0.273 46 G HA3 -0.019 3.941 3.960 0.000 0.000 0.273 46 G C 0.575 175.474 174.900 -0.001 0.000 1.036 46 G CA 0.522 45.651 45.100 0.050 0.000 0.824 46 G HN 1.347 nan 8.290 nan 0.000 0.504 47 G N -1.545 107.184 108.800 -0.118 0.000 2.601 47 G HA2 0.721 4.681 3.960 0.000 0.000 0.317 47 G HA3 0.721 4.681 3.960 0.000 0.000 0.317 47 G C -0.440 174.193 174.900 -0.446 0.000 1.246 47 G CA -0.652 44.074 45.100 -0.622 0.000 1.012 47 G HN 0.515 nan 8.290 nan 0.000 0.494 48 Q N -0.653 118.841 119.800 -0.510 0.000 2.347 48 Q HA 0.402 4.742 4.340 0.000 0.000 0.271 48 Q C -0.732 175.113 176.000 -0.258 0.000 1.064 48 Q CA -0.629 55.005 55.803 -0.282 0.000 0.800 48 Q CB 3.019 31.643 28.738 -0.190 0.000 1.304 48 Q HN 0.436 nan 8.270 nan 0.000 0.438 49 I N 2.548 123.021 120.570 -0.162 0.000 2.471 49 I HA -0.021 4.149 4.170 0.000 0.000 0.286 49 I C 0.864 176.926 176.117 -0.091 0.000 1.079 49 I CA -0.025 61.207 61.300 -0.112 0.000 1.398 49 I CB 0.917 38.873 38.000 -0.073 0.000 1.403 49 I HN 0.582 nan 8.210 nan 0.000 0.530 50 V N 6.059 125.924 119.914 -0.083 0.000 2.326 50 V HA -0.018 4.102 4.120 0.000 0.000 0.238 50 V C 0.574 176.633 176.094 -0.058 0.000 1.038 50 V CA 1.198 63.455 62.300 -0.071 0.000 1.032 50 V CB -0.417 31.358 31.823 -0.079 0.000 0.675 50 V HN 0.864 nan 8.190 nan 0.000 0.467 51 K N -0.922 119.445 120.400 -0.055 0.000 2.536 51 K HA 0.538 4.858 4.320 0.000 0.000 0.269 51 K C -1.568 175.015 176.600 -0.028 0.000 0.965 51 K CA -0.575 55.687 56.287 -0.042 0.000 0.860 51 K CB 2.223 34.690 32.500 -0.054 0.000 1.423 51 K HN -0.018 nan 8.250 nan 0.000 0.438 52 T N 1.992 116.537 114.554 -0.016 0.000 2.847 52 T HA 0.424 4.774 4.350 0.000 0.000 0.291 52 T C -0.802 173.898 174.700 0.001 0.000 0.998 52 T CA -0.477 61.622 62.100 -0.001 0.000 0.967 52 T CB 1.297 70.170 68.868 0.008 0.000 0.954 52 T HN 0.749 nan 8.240 nan 0.000 0.441 53 T N -0.109 114.447 114.554 0.003 0.000 2.773 53 T HA 0.629 4.979 4.350 0.000 0.000 0.278 53 T C 1.772 176.481 174.700 0.014 0.000 1.011 53 T CA -0.277 61.825 62.100 0.003 0.000 1.014 53 T CB 1.035 69.898 68.868 -0.009 0.000 1.293 53 T HN 0.387 nan 8.240 nan 0.000 0.554 54 G N 0.511 109.319 108.800 0.013 0.000 2.503 54 G HA2 -0.214 3.746 3.960 0.000 0.000 0.221 54 G HA3 -0.214 3.746 3.960 0.000 0.000 0.221 54 G C 0.842 175.756 174.900 0.024 0.000 1.131 54 G CA 1.180 46.292 45.100 0.019 0.000 0.756 54 G HN 0.898 nan 8.290 nan 0.000 0.572 55 D N 0.544 120.955 120.400 0.019 0.000 2.340 55 D HA 0.305 4.945 4.640 0.000 0.000 0.220 55 D C 1.423 177.743 176.300 0.033 0.000 1.039 55 D CA 0.815 54.830 54.000 0.024 0.000 0.866 55 D CB 0.526 41.335 40.800 0.015 0.000 0.913 55 D HN 0.549 nan 8.370 nan 0.000 0.523 59 A N 4.454 127.274 122.820 0.000 0.000 2.354 59 A HA 1.047 5.367 4.320 0.000 0.000 0.321 59 A C -0.709 176.839 177.584 -0.060 0.000 1.125 59 A CA -0.576 51.419 52.037 -0.069 0.000 0.799 59 A CB 1.716 20.676 19.000 -0.067 0.000 1.293 59 A HN 0.727 nan 8.150 nan 0.000 0.452 60 R N -0.457 119.890 120.500 -0.254 0.000 2.867 60 R HA 0.897 5.237 4.340 0.000 0.000 0.268 60 R C -1.735 174.291 176.300 -0.457 0.000 1.014 60 R CA -0.582 55.435 56.100 -0.139 0.000 0.946 60 R CB 1.253 31.519 30.300 -0.058 0.000 1.208 60 R HN 0.478 nan 8.270 nan 0.000 0.477 61 F N -0.966 118.977 119.950 -0.012 0.000 2.692 61 F HA 0.322 4.849 4.527 0.000 0.000 0.320 61 F C 0.382 176.175 175.800 -0.012 0.000 1.123 61 F CA -0.933 57.058 58.000 -0.014 0.000 0.961 61 F CB 1.939 40.928 39.000 -0.018 0.000 1.383 61 F HN 0.498 nan 8.300 nan 0.000 0.483 62 D N -0.454 120.066 120.400 0.201 0.000 2.327 62 D HA 0.088 4.728 4.640 0.000 0.000 0.205 62 D C 0.308 176.656 176.300 0.079 0.000 0.989 62 D CA 1.081 55.140 54.000 0.098 0.000 0.873 62 D CB 0.448 41.286 40.800 0.064 0.000 0.955 62 D HN 0.563 nan 8.370 nan 0.000 0.515 63 T N -3.436 111.172 114.554 0.090 0.000 2.903 63 T HA 0.667 5.017 4.350 0.000 0.000 0.299 63 T C 0.975 175.666 174.700 -0.014 0.000 1.093 63 T CA -0.405 61.710 62.100 0.025 0.000 1.002 63 T CB 2.133 71.003 68.868 0.004 0.000 1.127 63 T HN -0.170 nan 8.240 nan 0.000 0.488 64 A N 0.837 123.628 122.820 -0.048 0.000 1.902 64 A HA -0.061 4.259 4.320 0.000 0.000 0.217 64 A C 2.295 179.791 177.584 -0.147 0.000 1.181 64 A CA 2.014 53.992 52.037 -0.097 0.000 0.623 64 A CB -1.154 17.791 19.000 -0.091 0.000 0.818 64 A HN 0.869 nan 8.150 nan 0.000 0.443 65 Q N -0.132 119.597 119.800 -0.118 0.000 2.062 65 Q HA -0.189 4.151 4.340 0.000 0.000 0.209 65 Q C 2.179 178.083 176.000 -0.160 0.000 0.996 65 Q CA 2.629 58.358 55.803 -0.123 0.000 0.859 65 Q CB -0.665 28.022 28.738 -0.086 0.000 0.920 65 Q HN 0.604 nan 8.270 nan 0.000 0.415 66 A N -0.131 122.600 122.820 -0.148 0.000 1.908 66 A HA -0.123 4.197 4.320 0.000 0.000 0.218 66 A C 2.238 179.535 177.584 -0.478 0.000 1.181 66 A CA 2.102 54.034 52.037 -0.175 0.000 0.627 66 A CB -1.148 17.852 19.000 0.000 0.000 0.818 66 A HN 0.517 nan 8.150 nan 0.000 0.445 67 A N -0.963 121.391 122.820 -0.776 0.000 1.968 67 A HA 0.081 4.401 4.320 0.000 0.000 0.217 67 A C 2.095 179.322 177.584 -0.595 0.000 1.169 67 A CA 1.565 52.822 52.037 -1.300 0.000 0.638 67 A CB -0.476 17.904 19.000 -1.033 0.000 0.812 67 A HN 0.589 nan 8.150 nan 0.000 0.446 68 L N -0.194 120.817 121.223 -0.353 0.000 2.027 68 L HA -0.048 4.292 4.340 0.000 0.000 0.206 68 L C 2.414 179.159 176.870 -0.209 0.000 1.074 68 L CA 1.850 56.563 54.840 -0.210 0.000 0.745 68 L CB -0.560 41.413 42.059 -0.142 0.000 0.898 68 L HN 0.323 nan 8.230 nan 0.000 0.433 69 R N -1.508 118.869 120.500 -0.205 0.000 2.092 69 R HA -0.175 4.165 4.340 0.000 0.000 0.231 69 R C 2.521 178.725 176.300 -0.160 0.000 1.119 69 R CA 1.359 57.358 56.100 -0.168 0.000 0.970 69 R CB -1.126 29.099 30.300 -0.124 0.000 0.864 69 R HN 0.580 nan 8.270 nan 0.000 0.440 70 C N 0.557 119.750 119.300 -0.179 0.000 2.413 70 C HA -0.118 4.342 4.460 0.000 0.000 0.277 70 C C 2.889 177.810 174.990 -0.114 0.000 1.228 70 C CA 1.288 60.240 59.018 -0.110 0.000 1.731 70 C CB -0.958 26.739 27.740 -0.073 0.000 2.042 70 C HN 0.579 nan 8.230 nan 0.000 0.468 71 A N -0.025 122.702 122.820 -0.156 0.000 1.902 71 A HA -0.043 4.277 4.320 0.000 0.000 0.217 71 A C 2.026 179.509 177.584 -0.168 0.000 1.181 71 A CA 1.608 53.574 52.037 -0.119 0.000 0.623 71 A CB -0.766 18.177 19.000 -0.095 0.000 0.818 71 A HN 0.548 nan 8.150 nan 0.000 0.443 72 L N 0.055 121.120 121.223 -0.264 0.000 2.191 72 L HA -0.125 4.215 4.340 0.000 0.000 0.212 72 L C 2.267 178.975 176.870 -0.269 0.000 1.103 72 L CA 2.134 56.719 54.840 -0.426 0.000 0.769 72 L CB -0.898 40.886 42.059 -0.459 0.000 0.908 72 L HN 0.670 nan 8.230 nan 0.000 0.438 73 E N -0.839 119.264 120.200 -0.163 0.000 2.170 73 E HA -0.119 4.231 4.350 0.000 0.000 0.191 73 E C 2.318 178.879 176.600 -0.065 0.000 0.981 73 E CA 0.503 56.845 56.400 -0.097 0.000 0.830 73 E CB 0.145 29.804 29.700 -0.068 0.000 0.775 73 E HN 0.475 nan 8.360 nan 0.000 0.470 74 I N 0.997 121.526 120.570 -0.069 0.000 2.193 74 I HA -0.235 3.935 4.170 0.000 0.000 0.240 74 I C 2.571 178.679 176.117 -0.015 0.000 1.084 74 I CA 0.683 61.954 61.300 -0.049 0.000 1.365 74 I CB -0.211 37.745 38.000 -0.074 0.000 1.064 74 I HN 0.102 nan 8.210 nan 0.000 0.410 75 Q N 0.491 120.295 119.800 0.007 0.000 2.084 75 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 75 Q C 2.137 178.222 176.000 0.141 0.000 0.978 75 Q CA 1.680 57.553 55.803 0.117 0.000 0.844 75 Q CB -0.393 28.486 28.738 0.234 0.000 0.898 75 Q HN 0.589 nan 8.270 nan 0.000 0.426 76 Q N -0.025 119.829 119.800 0.090 0.000 2.119 76 Q HA 0.026 4.366 4.340 0.000 0.000 0.201 76 Q C 0.745 176.780 176.000 0.058 0.000 0.972 76 Q CA 0.671 56.542 55.803 0.113 0.000 0.847 76 Q CB 0.026 28.803 28.738 0.065 0.000 0.903 76 Q HN 0.292 nan 8.270 nan 0.000 0.433 80 Q N 0.947 120.764 119.800 0.027 0.000 1.990 80 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 80 Q C 1.565 177.589 176.000 0.039 0.000 0.980 80 Q CA 1.656 57.479 55.803 0.033 0.000 0.832 80 Q CB -0.030 28.730 28.738 0.036 0.000 0.897 80 Q HN 0.276 nan 8.270 nan 0.000 0.427 81 R N 0.307 120.829 120.500 0.037 0.000 2.341 81 R HA -0.113 4.227 4.340 0.000 0.000 0.213 81 R C 0.992 177.360 176.300 0.114 0.000 1.082 81 R CA 0.794 56.948 56.100 0.090 0.000 1.017 81 R CB 0.115 30.489 30.300 0.124 0.000 0.860 81 R HN 0.206 nan 8.270 nan 0.000 0.473 82 E N -0.141 120.096 120.200 0.060 0.000 2.541 82 E HA 0.005 4.355 4.350 0.000 0.000 0.219 82 E C 1.170 177.801 176.600 0.051 0.000 0.922 82 E CA -0.070 56.372 56.400 0.071 0.000 1.095 82 E CB 0.426 30.151 29.700 0.042 0.000 1.112 82 E HN 0.123 nan 8.360 nan 0.000 0.516 83 E N 0.815 121.038 120.200 0.038 0.000 2.331 83 E HA -0.210 4.140 4.350 0.000 0.000 0.199 83 E C 0.393 177.010 176.600 0.029 0.000 1.008 83 E CA 1.555 57.971 56.400 0.028 0.000 0.843 83 E CB 0.214 29.928 29.700 0.023 0.000 0.761 83 E HN 0.371 nan 8.360 nan 0.000 0.507 84 D N -1.149 119.274 120.400 0.038 0.000 2.301 84 D HA -0.042 4.598 4.640 0.000 0.000 0.206 84 D C 0.464 176.785 176.300 0.035 0.000 0.979 84 D CA 0.099 54.119 54.000 0.034 0.000 0.874 84 D CB -0.536 40.285 40.800 0.035 0.000 0.968 84 D HN -0.172 nan 8.370 nan 0.000 0.510 85 T N 2.853 117.435 114.554 0.046 0.000 2.902 85 T HA 0.195 4.545 4.350 0.000 0.000 0.301 85 T C -2.392 172.330 174.700 0.036 0.000 1.012 85 T CA -0.787 61.342 62.100 0.048 0.000 1.151 85 T CB 0.997 69.906 68.868 0.067 0.000 0.946 85 T HN 0.007 nan 8.240 nan 0.000 0.542 86 P HA 0.095 nan 4.420 nan 0.000 0.267 86 P C 0.905 178.216 177.300 0.020 0.000 1.201 86 P CA -0.207 62.906 63.100 0.022 0.000 0.775 86 P CB 0.548 32.261 31.700 0.021 0.000 0.854 87 R N 2.496 123.000 120.500 0.007 0.000 2.134 87 R HA -0.233 4.107 4.340 0.000 0.000 0.248 87 R C 1.700 177.994 176.300 -0.010 0.000 1.143 87 R CA 2.139 58.237 56.100 -0.004 0.000 0.957 87 R CB -0.435 29.857 30.300 -0.014 0.000 0.867 87 R HN 0.582 nan 8.270 nan 0.000 0.441 88 K N 0.771 121.167 120.400 -0.008 0.000 2.387 88 K HA 0.017 4.338 4.320 0.000 0.000 0.198 88 K C 0.323 176.930 176.600 0.011 0.000 1.022 88 K CA 0.497 56.769 56.287 -0.024 0.000 1.128 88 K CB 0.518 32.999 32.500 -0.031 0.000 0.853 88 K HN 0.250 nan 8.250 nan 0.000 0.523 89 E N 0.882 121.116 120.200 0.056 0.000 2.498 89 E HA 0.123 4.473 4.350 0.000 0.000 0.203 89 E C -0.194 176.508 176.600 0.170 0.000 1.013 89 E CA -0.377 56.102 56.400 0.131 0.000 0.927 89 E CB 0.516 30.270 29.700 0.091 0.000 1.012 89 E HN 0.192 nan 8.360 nan 0.000 0.482 90 R N 1.131 121.696 120.500 0.108 0.000 2.615 90 R HA 0.398 4.739 4.340 0.000 0.000 0.270 90 R C 0.070 176.456 176.300 0.144 0.000 1.081 90 R CA -0.176 55.985 56.100 0.101 0.000 1.154 90 R CB 1.051 31.375 30.300 0.040 0.000 1.063 90 R HN -0.009 nan 8.270 nan 0.000 0.519 91 I N 2.182 122.818 120.570 0.110 0.000 2.339 91 I HA 0.184 4.354 4.170 0.000 0.000 0.290 91 I C -0.234 175.811 176.117 -0.121 0.000 0.994 91 I CA -0.241 61.087 61.300 0.045 0.000 1.191 91 I CB 1.459 39.490 38.000 0.051 0.000 1.343 91 I HN 0.366 nan 8.210 nan 0.000 0.458 92 Q N 5.229 124.927 119.800 -0.169 0.000 2.394 92 Q HA 0.532 4.872 4.340 0.000 0.000 0.273 92 Q C -1.633 174.224 176.000 -0.240 0.000 1.089 92 Q CA -0.823 54.889 55.803 -0.152 0.000 0.812 92 Q CB 2.890 31.597 28.738 -0.051 0.000 1.353 92 Q HN 0.407 nan 8.270 nan 0.000 0.438 93 Y N 0.097 120.420 120.300 0.039 0.000 2.419 93 Y HA 0.474 5.024 4.550 0.000 0.000 0.328 93 Y C 0.129 176.061 175.900 0.053 0.000 1.162 93 Y CA -0.832 57.298 58.100 0.050 0.000 1.174 93 Y CB 1.280 39.769 38.460 0.047 0.000 1.228 93 Y HN 0.274 nan 8.280 nan 0.000 0.473 94 R N 2.650 123.277 120.500 0.212 0.000 2.407 94 R HA 0.644 4.984 4.340 0.000 0.000 0.303 94 R C -1.229 175.163 176.300 0.154 0.000 0.981 94 R CA -0.496 55.695 56.100 0.151 0.000 0.905 94 R CB 1.099 31.461 30.300 0.103 0.000 1.099 94 R HN 0.607 nan 8.270 nan 0.000 0.459 95 I N 1.003 121.657 120.570 0.140 0.000 2.545 95 I HA 0.464 4.634 4.170 0.000 0.000 0.292 95 I C 0.124 176.310 176.117 0.114 0.000 1.040 95 I CA -0.856 60.515 61.300 0.118 0.000 1.068 95 I CB 2.443 40.508 38.000 0.108 0.000 1.251 95 I HN 0.677 nan 8.210 nan 0.000 0.424 96 G N 6.446 115.302 108.800 0.094 0.000 2.617 96 G HA2 0.799 4.759 3.960 0.000 0.000 0.306 96 G HA3 0.799 4.759 3.960 0.000 0.000 0.306 96 G C -1.186 173.759 174.900 0.075 0.000 1.360 96 G CA -0.394 44.760 45.100 0.090 0.000 0.983 96 G HN 0.456 nan 8.290 nan 0.000 0.496 97 I N 1.763 122.376 120.570 0.072 0.000 2.466 97 I HA 0.398 4.568 4.170 0.000 0.000 0.289 97 I C -0.660 175.483 176.117 0.045 0.000 1.026 97 I CA -0.889 60.438 61.300 0.046 0.000 1.078 97 I CB 2.492 40.498 38.000 0.010 0.000 1.249 97 I HN 0.431 nan 8.210 nan 0.000 0.429 98 N N 5.832 124.558 118.700 0.043 0.000 2.697 98 N HA 0.694 5.434 4.740 0.000 0.000 0.272 98 N C -1.601 173.930 175.510 0.035 0.000 1.381 98 N CA -0.494 52.580 53.050 0.040 0.000 0.797 98 N CB 2.289 40.803 38.487 0.045 0.000 1.523 98 N HN 0.495 nan 8.380 nan 0.000 0.518 99 I N 0.022 120.610 120.570 0.030 0.000 2.769 99 I HA 0.765 4.935 4.170 0.000 0.000 0.298 99 I C 0.272 176.408 176.117 0.031 0.000 1.128 99 I CA -0.600 60.717 61.300 0.029 0.000 1.031 99 I CB 2.117 40.125 38.000 0.013 0.000 1.235 99 I HN 0.720 nan 8.210 nan 0.000 0.423 100 G N 3.469 112.288 108.800 0.033 0.000 2.321 100 G HA2 0.157 4.117 3.960 0.000 0.000 0.296 100 G HA3 0.157 4.117 3.960 0.000 0.000 0.296 100 G C -2.173 172.747 174.900 0.035 0.000 1.287 100 G CA -0.716 44.403 45.100 0.032 0.000 0.846 100 G HN 0.387 nan 8.290 nan 0.000 0.508 101 D N 1.308 121.728 120.400 0.034 0.000 2.336 101 D HA 0.457 5.098 4.640 0.000 0.000 0.249 101 D C 0.748 177.076 176.300 0.047 0.000 1.213 101 D CA 0.220 54.241 54.000 0.035 0.000 0.870 101 D CB 1.072 41.890 40.800 0.029 0.000 1.076 101 D HN 0.656 nan 8.370 nan 0.000 0.483 102 I N -1.459 119.144 120.570 0.054 0.000 2.910 102 I HA 0.608 4.778 4.170 0.000 0.000 0.310 102 I C -0.641 175.528 176.117 0.087 0.000 1.043 102 I CA -1.096 60.250 61.300 0.077 0.000 1.053 102 I CB 1.851 39.895 38.000 0.074 0.000 1.242 102 I HN -0.146 nan 8.210 nan 0.000 0.452 103 V N 4.483 124.479 119.914 0.137 0.000 2.394 103 V HA 0.346 4.466 4.120 0.000 0.000 0.282 103 V C 0.072 176.296 176.094 0.216 0.000 1.031 103 V CA -0.471 61.913 62.300 0.140 0.000 0.881 103 V CB 1.229 33.113 31.823 0.102 0.000 0.982 103 V HN 0.484 nan 8.190 nan 0.000 0.451 104 L N 5.082 126.389 121.223 0.139 0.000 2.321 104 L HA 0.561 4.901 4.340 0.000 0.000 0.272 104 L C 0.152 177.102 176.870 0.133 0.000 1.050 104 L CA 0.143 55.067 54.840 0.139 0.000 0.893 104 L CB 0.536 42.638 42.059 0.071 0.000 1.272 104 L HN 0.659 nan 8.230 nan 0.000 0.435 105 E N 2.679 123.012 120.200 0.221 0.000 2.187 105 E HA 0.174 4.524 4.350 0.000 0.000 0.268 105 E C -0.752 175.956 176.600 0.181 0.000 0.896 105 E CA -0.658 55.825 56.400 0.138 0.000 0.766 105 E CB 1.157 30.868 29.700 0.018 0.000 1.142 105 E HN 0.451 nan 8.360 nan 0.000 0.408 106 D N 3.352 123.811 120.400 0.097 0.000 2.686 106 D HA -0.200 4.440 4.640 0.000 0.000 0.235 106 D C 0.626 176.979 176.300 0.088 0.000 1.160 106 D CA 1.585 55.635 54.000 0.084 0.000 0.645 106 D CB -1.425 39.425 40.800 0.084 0.000 1.039 106 D HN 0.945 nan 8.370 nan 0.000 0.423 107 G N -0.338 108.503 108.800 0.068 0.000 2.179 107 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 107 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 107 G C -0.074 174.833 174.900 0.011 0.000 1.010 107 G CA 0.539 45.658 45.100 0.031 0.000 0.736 107 G HN 0.640 nan 8.290 nan 0.000 0.513 108 D N -0.363 120.061 120.400 0.040 0.000 2.523 108 D HA 0.708 5.348 4.640 0.000 0.000 0.236 108 D C 0.473 176.667 176.300 -0.176 0.000 1.094 108 D CA -0.613 53.308 54.000 -0.132 0.000 0.942 108 D CB 1.446 42.104 40.800 -0.238 0.000 1.447 108 D HN 0.564 nan 8.370 nan 0.000 0.479 109 I N -1.397 118.919 120.570 -0.423 0.000 2.740 109 I HA 0.716 4.886 4.170 0.000 0.000 0.303 109 I C -1.089 174.711 176.117 -0.528 0.000 1.044 109 I CA -0.841 60.311 61.300 -0.247 0.000 1.064 109 I CB 1.807 39.746 38.000 -0.102 0.000 1.249 109 I HN 0.199 nan 8.210 nan 0.000 0.433 110 F N 1.523 121.479 119.950 0.010 0.000 2.631 110 F HA 0.880 5.407 4.527 0.000 0.000 0.308 110 F C 0.436 176.244 175.800 0.013 0.000 1.097 110 F CA -0.480 57.527 58.000 0.012 0.000 0.952 110 F CB 2.328 41.333 39.000 0.009 0.000 1.307 110 F HN 1.005 nan 8.300 nan 0.000 0.450 111 G N 1.433 110.353 108.800 0.201 0.000 2.357 111 G HA2 0.002 3.962 3.960 0.000 0.000 0.643 111 G HA3 0.002 3.962 3.960 0.000 0.000 0.643 111 G C -0.690 174.258 174.900 0.080 0.000 1.358 111 G CA -0.801 44.372 45.100 0.123 0.000 0.986 111 G HN 0.518 nan 8.290 nan 0.000 0.620 112 D N 0.042 120.479 120.400 0.061 0.000 2.149 112 D HA -0.044 4.596 4.640 0.000 0.000 0.198 112 D C 2.736 179.062 176.300 0.043 0.000 0.990 112 D CA 2.092 56.120 54.000 0.047 0.000 0.839 112 D CB -0.316 40.508 40.800 0.039 0.000 0.948 112 D HN 0.844 nan 8.370 nan 0.000 0.460 113 A N 0.385 123.232 122.820 0.045 0.000 1.972 113 A HA -0.141 4.179 4.320 0.000 0.000 0.219 113 A C 2.466 180.074 177.584 0.039 0.000 1.169 113 A CA 1.175 53.237 52.037 0.041 0.000 0.635 113 A CB -0.516 18.509 19.000 0.042 0.000 0.810 113 A HN 0.172 nan 8.150 nan 0.000 0.446 114 V N 0.997 120.933 119.914 0.036 0.000 2.323 114 V HA -0.237 3.883 4.120 0.000 0.000 0.244 114 V C 2.195 178.302 176.094 0.022 0.000 1.041 114 V CA 1.886 64.198 62.300 0.022 0.000 1.025 114 V CB -1.016 30.805 31.823 -0.004 0.000 0.656 114 V HN 0.557 nan 8.190 nan 0.000 0.451 115 N N 0.709 119.425 118.700 0.027 0.000 2.094 115 N HA -0.156 4.584 4.740 0.000 0.000 0.191 115 N C 1.843 177.370 175.510 0.029 0.000 1.023 115 N CA 1.563 54.629 53.050 0.026 0.000 0.857 115 N CB -0.653 37.852 38.487 0.030 0.000 1.013 115 N HN 0.397 nan 8.380 nan 0.000 0.426 116 V N 1.797 121.731 119.914 0.032 0.000 2.287 116 V HA -0.216 3.904 4.120 0.000 0.000 0.248 116 V C 2.528 178.645 176.094 0.039 0.000 1.053 116 V CA 1.857 64.178 62.300 0.035 0.000 1.027 116 V CB -1.044 30.802 31.823 0.038 0.000 0.646 116 V HN 0.325 nan 8.190 nan 0.000 0.447 117 A N -0.155 122.689 122.820 0.040 0.000 1.978 117 A HA -0.115 4.205 4.320 0.000 0.000 0.220 117 A C 2.385 179.995 177.584 0.044 0.000 1.170 117 A CA 2.083 54.148 52.037 0.046 0.000 0.636 117 A CB -0.663 18.365 19.000 0.047 0.000 0.810 117 A HN 0.589 nan 8.150 nan 0.000 0.448 118 A N -0.178 122.663 122.820 0.035 0.000 1.929 118 A HA -0.071 4.249 4.320 0.000 0.000 0.216 118 A C 2.157 179.762 177.584 0.035 0.000 1.176 118 A CA 1.911 53.967 52.037 0.032 0.000 0.628 118 A CB -0.389 18.625 19.000 0.023 0.000 0.816 118 A HN 0.480 nan 8.150 nan 0.000 0.444 119 R N -0.353 120.167 120.500 0.033 0.000 2.081 119 R HA -0.056 4.285 4.340 0.000 0.000 0.235 119 R C 1.654 177.976 176.300 0.036 0.000 1.131 119 R CA 1.542 57.660 56.100 0.030 0.000 0.960 119 R CB -0.913 29.403 30.300 0.026 0.000 0.856 119 R HN 0.340 nan 8.270 nan 0.000 0.436 120 L N 1.564 122.814 121.223 0.045 0.000 2.046 120 L HA -0.091 4.249 4.340 0.000 0.000 0.208 120 L C 2.477 179.385 176.870 0.064 0.000 1.077 120 L CA 2.054 56.928 54.840 0.057 0.000 0.747 120 L CB -1.076 41.025 42.059 0.070 0.000 0.896 120 L HN 0.414 nan 8.230 nan 0.000 0.432 121 E N 0.159 120.397 120.200 0.063 0.000 2.051 121 E HA -0.249 4.102 4.350 0.000 0.000 0.192 121 E C 2.127 178.762 176.600 0.059 0.000 0.991 121 E CA 1.475 57.917 56.400 0.069 0.000 0.799 121 E CB 0.047 29.788 29.700 0.068 0.000 0.748 121 E HN 0.396 nan 8.360 nan 0.000 0.449 122 A N 1.195 124.043 122.820 0.046 0.000 1.940 122 A HA -0.195 4.125 4.320 0.000 0.000 0.219 122 A C 2.166 179.768 177.584 0.030 0.000 1.176 122 A CA 2.151 54.210 52.037 0.036 0.000 0.631 122 A CB -0.649 18.368 19.000 0.028 0.000 0.814 122 A HN 0.472 nan 8.150 nan 0.000 0.446 123 I N -3.461 117.128 120.570 0.031 0.000 3.645 123 I HA 0.227 4.397 4.170 0.000 0.000 0.300 123 I C 1.059 177.192 176.117 0.027 0.000 1.260 123 I CA 0.176 61.489 61.300 0.021 0.000 1.365 123 I CB -0.602 37.406 38.000 0.013 0.000 1.077 123 I HN 0.052 nan 8.210 nan 0.000 0.439 124 S N 1.651 117.378 115.700 0.046 0.000 2.550 124 S HA -0.023 4.447 4.470 0.000 0.000 0.285 124 S C 0.347 174.971 174.600 0.040 0.000 1.326 124 S CA -0.040 58.195 58.200 0.058 0.000 1.037 124 S CB -0.009 63.243 63.200 0.087 0.000 0.838 124 S HN 0.514 nan 8.310 nan 0.000 0.519 125 E N 3.081 123.300 120.200 0.032 0.000 2.343 125 E HA 0.263 4.613 4.350 0.000 0.000 0.269 125 E C -2.225 174.388 176.600 0.021 0.000 1.047 125 E CA -2.189 54.216 56.400 0.009 0.000 0.874 125 E CB 0.464 30.153 29.700 -0.018 0.000 1.033 125 E HN 0.470 nan 8.360 nan 0.000 0.409 126 P HA -0.136 nan 4.420 nan 0.000 0.257 126 P C 0.529 177.841 177.300 0.019 0.000 1.162 126 P CA 1.118 64.221 63.100 0.004 0.000 0.762 126 P CB 0.063 31.744 31.700 -0.031 0.000 0.753 127 G N 1.954 110.795 108.800 0.068 0.000 2.189 127 G HA2 -0.204 3.756 3.960 0.000 0.000 0.267 127 G HA3 -0.204 3.756 3.960 0.000 0.000 0.267 127 G C 0.472 175.459 174.900 0.145 0.000 0.975 127 G CA 0.287 45.451 45.100 0.106 0.000 0.644 127 G HN 0.878 nan 8.290 nan 0.000 0.537 128 A N -0.714 122.178 122.820 0.120 0.000 2.274 128 A HA 0.885 5.205 4.320 0.000 0.000 0.297 128 A C 0.191 177.947 177.584 0.287 0.000 1.191 128 A CA -0.343 51.788 52.037 0.156 0.000 0.889 128 A CB 0.767 19.796 19.000 0.049 0.000 1.294 128 A HN 0.781 nan 8.150 nan 0.000 0.506 129 I N -0.495 120.298 120.570 0.371 0.000 2.478 129 I HA 0.268 4.439 4.170 0.000 0.000 0.287 129 I C -1.282 175.040 176.117 0.341 0.000 1.042 129 I CA -0.248 61.256 61.300 0.340 0.000 1.067 129 I CB 1.681 39.898 38.000 0.363 0.000 1.233 129 I HN 0.403 nan 8.210 nan 0.000 0.431 130 C N 6.509 125.959 119.300 0.250 0.000 2.298 130 C HA 0.626 5.086 4.460 0.000 0.000 0.323 130 C C 0.351 175.463 174.990 0.204 0.000 1.284 130 C CA -0.536 58.621 59.018 0.232 0.000 1.577 130 C CB 0.982 28.811 27.740 0.148 0.000 2.249 130 C HN 0.552 nan 8.230 nan 0.000 0.497 131 V N 2.761 122.812 119.914 0.228 0.000 2.815 131 V HA 0.878 4.998 4.120 0.000 0.000 0.314 131 V C 0.139 176.327 176.094 0.157 0.000 1.064 131 V CA -0.386 61.996 62.300 0.138 0.000 0.952 131 V CB 1.641 33.483 31.823 0.031 0.000 1.020 131 V HN 0.860 nan 8.190 nan 0.000 0.439 132 S N 0.893 116.661 115.700 0.114 0.000 2.632 132 S HA 0.223 4.693 4.470 0.000 0.000 0.267 132 S C 0.722 175.436 174.600 0.190 0.000 1.276 132 S CA 0.587 58.868 58.200 0.135 0.000 0.998 132 S CB 1.105 64.356 63.200 0.085 0.000 0.953 132 S HN 0.970 nan 8.310 nan 0.000 0.547 133 D N 0.485 121.030 120.400 0.241 0.000 2.149 133 D HA -0.110 4.530 4.640 0.000 0.000 0.198 133 D C 1.561 177.935 176.300 0.123 0.000 0.990 133 D CA 1.489 55.666 54.000 0.294 0.000 0.839 133 D CB -0.332 40.649 40.800 0.301 0.000 0.948 133 D HN 0.636 nan 8.370 nan 0.000 0.460 134 I N -0.359 120.256 120.570 0.075 0.000 2.151 134 I HA -0.285 3.885 4.170 0.000 0.000 0.243 134 I C 2.313 178.416 176.117 -0.023 0.000 1.080 134 I CA 0.725 62.038 61.300 0.022 0.000 1.339 134 I CB -0.359 37.654 38.000 0.021 0.000 1.039 134 I HN 0.029 nan 8.210 nan 0.000 0.409 135 V N 0.293 120.195 119.914 -0.021 0.000 2.307 135 V HA -0.318 3.802 4.120 0.000 0.000 0.245 135 V C 2.523 178.517 176.094 -0.167 0.000 1.045 135 V CA 2.120 64.372 62.300 -0.080 0.000 1.024 135 V CB -0.981 30.804 31.823 -0.065 0.000 0.651 135 V HN 0.519 nan 8.190 nan 0.000 0.449 136 H N 0.001 118.884 119.070 -0.312 0.000 2.352 136 H HA -0.189 4.367 4.556 0.000 0.000 0.299 136 H C 2.403 177.466 175.328 -0.442 0.000 1.097 136 H CA 2.132 57.846 56.048 -0.556 0.000 1.311 136 H CB 0.189 29.379 29.762 -0.954 0.000 1.377 136 H HN 0.498 nan 8.280 nan 0.000 0.504 137 Q N 0.030 119.656 119.800 -0.290 0.000 2.124 137 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 137 Q C 2.614 178.469 176.000 -0.241 0.000 0.977 137 Q CA 1.449 57.099 55.803 -0.255 0.000 0.850 137 Q CB 0.179 28.855 28.738 -0.104 0.000 0.901 137 Q HN 0.552 nan 8.270 nan 0.000 0.429 138 I N 0.016 120.470 120.570 -0.194 0.000 2.439 138 I HA -0.186 3.985 4.170 0.000 0.000 0.251 138 I C 2.326 178.323 176.117 -0.199 0.000 1.139 138 I CA 1.488 62.691 61.300 -0.162 0.000 1.438 138 I CB -0.239 37.693 38.000 -0.114 0.000 1.085 138 I HN 0.305 nan 8.210 nan 0.000 0.427 139 T N -2.152 112.239 114.554 -0.272 0.000 3.015 139 T HA -0.028 4.322 4.350 0.000 0.000 0.250 139 T C 1.780 176.298 174.700 -0.304 0.000 1.057 139 T CA 0.183 62.128 62.100 -0.259 0.000 1.066 139 T CB -0.168 68.558 68.868 -0.237 0.000 0.959 139 T HN 0.452 nan 8.240 nan 0.000 0.488 140 Q N 1.676 121.176 119.800 -0.500 0.000 2.173 140 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 140 Q C 1.299 177.155 176.000 -0.240 0.000 0.989 140 Q CA 2.189 57.696 55.803 -0.492 0.000 0.872 140 Q CB -0.674 27.531 28.738 -0.889 0.000 0.909 140 Q HN 0.436 nan 8.270 nan 0.000 0.420 141 D N 0.224 120.500 120.400 -0.206 0.000 2.289 141 D HA -0.015 4.625 4.640 0.000 0.000 0.207 141 D C 1.030 177.276 176.300 -0.091 0.000 0.966 141 D CA 0.459 54.386 54.000 -0.122 0.000 0.868 141 D CB 0.103 40.837 40.800 -0.110 0.000 0.943 141 D HN 0.265 nan 8.370 nan 0.000 0.514 142 R N 0.727 121.164 120.500 -0.105 0.000 2.568 142 R HA 0.279 4.619 4.340 0.000 0.000 0.288 142 R C -0.371 175.891 176.300 -0.063 0.000 1.077 142 R CA -0.140 55.913 56.100 -0.079 0.000 1.102 142 R CB 1.109 31.357 30.300 -0.086 0.000 1.278 142 R HN -0.064 nan 8.270 nan 0.000 0.560 143 V N -0.088 119.799 119.914 -0.045 0.000 2.823 143 V HA 0.014 4.134 4.120 0.000 0.000 0.296 143 V C 0.761 176.872 176.094 0.029 0.000 1.250 143 V CA -0.348 61.945 62.300 -0.011 0.000 0.939 143 V CB 2.363 34.190 31.823 0.007 0.000 1.062 143 V HN 0.168 nan 8.190 nan 0.000 0.433 144 S N 2.081 117.794 115.700 0.022 0.000 2.423 144 S HA -0.013 4.457 4.470 0.000 0.000 0.231 144 S C 0.706 175.354 174.600 0.079 0.000 1.014 144 S CA 0.659 58.884 58.200 0.041 0.000 0.965 144 S CB -0.044 63.171 63.200 0.025 0.000 0.785 144 S HN 0.822 nan 8.310 nan 0.000 0.495 145 E N 2.799 123.045 120.200 0.077 0.000 2.376 145 E HA 0.169 4.519 4.350 0.000 0.000 0.266 145 E C -2.501 174.208 176.600 0.182 0.000 1.009 145 E CA -2.053 54.412 56.400 0.108 0.000 0.902 145 E CB -0.337 29.291 29.700 -0.120 0.000 0.972 145 E HN 0.232 nan 8.360 nan 0.000 0.439 146 P HA 0.280 nan 4.420 nan 0.000 0.278 146 P C -0.847 176.527 177.300 0.123 0.000 1.238 146 P CA -0.187 63.032 63.100 0.198 0.000 0.794 146 P CB 0.470 32.243 31.700 0.120 0.000 0.955 147 F N -0.525 119.597 119.950 0.286 0.000 2.579 147 F HA 0.424 4.951 4.527 0.000 0.000 0.324 147 F C 0.696 176.689 175.800 0.321 0.000 1.058 147 F CA -0.384 57.811 58.000 0.324 0.000 0.944 147 F CB 2.077 41.292 39.000 0.358 0.000 1.245 147 F HN 0.061 nan 8.300 nan 0.000 0.477 148 T N 0.566 115.375 114.554 0.425 0.000 2.797 148 T HA 0.136 4.486 4.350 0.000 0.000 0.279 148 T C -0.997 173.757 174.700 0.089 0.000 0.991 148 T CA -0.627 61.615 62.100 0.236 0.000 0.979 148 T CB 1.140 70.055 68.868 0.078 0.000 0.943 148 T HN 0.403 nan 8.240 nan 0.000 0.444 149 D N 2.845 123.114 120.400 -0.219 0.000 2.349 149 D HA 0.020 4.660 4.640 0.000 0.000 0.266 149 D C 0.432 176.453 176.300 -0.464 0.000 1.293 149 D CA -0.443 53.023 54.000 -0.890 0.000 0.926 149 D CB 0.479 40.709 40.800 -0.950 0.000 1.090 149 D HN 0.182 nan 8.370 nan 0.000 0.502 150 L N 3.402 124.379 121.223 -0.411 0.000 2.591 150 L HA 0.296 4.636 4.340 0.000 0.000 0.228 150 L C 1.504 178.237 176.870 -0.228 0.000 1.133 150 L CA 0.801 55.504 54.840 -0.229 0.000 0.880 150 L CB -0.796 41.182 42.059 -0.134 0.000 1.033 150 L HN 0.779 nan 8.230 nan 0.000 0.450 151 G N -0.859 107.748 108.800 -0.322 0.000 2.698 151 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 151 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 151 G C -0.461 174.329 174.900 -0.183 0.000 1.345 151 G CA -0.565 44.395 45.100 -0.233 0.000 0.871 151 G HN 0.044 nan 8.290 nan 0.000 0.540 152 L N -0.202 120.950 121.223 -0.119 0.000 2.371 152 L HA 0.648 4.988 4.340 0.000 0.000 0.272 152 L C 0.367 177.204 176.870 -0.055 0.000 1.124 152 L CA -0.333 54.462 54.840 -0.076 0.000 0.816 152 L CB 1.419 43.447 42.059 -0.051 0.000 1.129 152 L HN 0.570 nan 8.230 nan 0.000 0.448 153 Q N 2.122 121.900 119.800 -0.037 0.000 2.275 153 Q HA 0.292 4.632 4.340 0.000 0.000 0.266 153 Q C -1.022 174.972 176.000 -0.010 0.000 1.002 153 Q CA -0.707 55.082 55.803 -0.023 0.000 0.761 153 Q CB 1.954 30.681 28.738 -0.019 0.000 1.255 153 Q HN 0.268 nan 8.270 nan 0.000 0.446 154 K N 1.797 122.193 120.400 -0.007 0.000 2.276 154 K HA 0.533 4.853 4.320 0.000 0.000 0.285 154 K C -1.216 175.386 176.600 0.004 0.000 1.062 154 K CA -0.314 55.973 56.287 -0.000 0.000 0.918 154 K CB 0.711 33.210 32.500 -0.001 0.000 1.055 154 K HN 0.389 nan 8.250 nan 0.000 0.477 155 V N 5.334 125.254 119.914 0.009 0.000 2.483 155 V HA 0.298 4.418 4.120 0.000 0.000 0.295 155 V C -0.391 175.711 176.094 0.014 0.000 1.035 155 V CA -1.120 61.188 62.300 0.013 0.000 0.896 155 V CB 1.158 32.992 31.823 0.018 0.000 0.986 155 V HN 0.878 nan 8.190 nan 0.000 0.447 156 K N 3.029 123.437 120.400 0.015 0.000 2.550 156 K HA -0.000 4.320 4.320 0.000 0.000 0.280 156 K C 0.410 177.021 176.600 0.018 0.000 0.987 156 K CA 1.070 57.366 56.287 0.015 0.000 1.048 156 K CB -0.530 31.980 32.500 0.016 0.000 0.879 156 K HN 0.776 nan 8.250 nan 0.000 0.491 157 N N 0.278 118.988 118.700 0.016 0.000 2.828 157 N HA -0.202 4.538 4.740 0.000 0.000 0.248 157 N C -1.076 174.445 175.510 0.018 0.000 1.044 157 N CA 0.883 53.944 53.050 0.018 0.000 0.851 157 N CB -1.078 37.421 38.487 0.021 0.000 1.136 157 N HN 0.554 nan 8.380 nan 0.000 0.572 158 I N 0.563 121.143 120.570 0.017 0.000 2.437 158 I HA 0.144 4.314 4.170 0.000 0.000 0.279 158 I C 1.361 177.487 176.117 0.015 0.000 1.028 158 I CA -0.510 60.801 61.300 0.018 0.000 1.142 158 I CB 1.439 39.452 38.000 0.021 0.000 1.266 158 I HN 0.005 nan 8.210 nan 0.000 0.461 159 T N 3.740 118.303 114.554 0.014 0.000 2.570 159 T HA -0.158 4.192 4.350 0.000 0.000 0.266 159 T C 1.131 175.838 174.700 0.012 0.000 1.071 159 T CA 1.325 63.432 62.100 0.012 0.000 1.172 159 T CB -0.152 68.722 68.868 0.012 0.000 0.864 159 T HN 0.472 nan 8.240 nan 0.000 0.421 160 R N 2.501 123.009 120.500 0.014 0.000 2.489 160 R HA 0.154 4.494 4.340 0.000 0.000 0.287 160 R C -2.373 173.935 176.300 0.014 0.000 1.053 160 R CA -1.376 54.733 56.100 0.015 0.000 1.036 160 R CB 0.273 30.584 30.300 0.019 0.000 0.966 160 R HN 0.329 nan 8.270 nan 0.000 0.432 161 P HA 0.075 nan 4.420 nan 0.000 0.275 161 P C -0.511 176.795 177.300 0.010 0.000 1.228 161 P CA -0.216 62.888 63.100 0.006 0.000 0.786 161 P CB 0.649 32.347 31.700 -0.004 0.000 0.927 162 I N 2.157 122.733 120.570 0.010 0.000 2.395 162 I HA 0.241 4.411 4.170 0.000 0.000 0.289 162 I C 1.371 177.488 176.117 -0.000 0.000 1.023 162 I CA -0.245 61.068 61.300 0.021 0.000 1.350 162 I CB 0.224 38.240 38.000 0.028 0.000 1.409 162 I HN 0.245 nan 8.210 nan 0.000 0.507 163 R N 5.529 126.037 120.500 0.013 0.000 2.308 163 R HA 0.600 4.941 4.340 0.000 0.000 0.305 163 R C -1.350 174.910 176.300 -0.067 0.000 1.053 163 R CA -0.434 55.624 56.100 -0.070 0.000 0.957 163 R CB 0.825 31.088 30.300 -0.061 0.000 1.022 163 R HN 0.476 nan 8.270 nan 0.000 0.461 164 V N 5.199 124.997 119.914 -0.193 0.000 2.483 164 V HA 0.414 4.534 4.120 0.000 0.000 0.295 164 V C -0.906 175.032 176.094 -0.260 0.000 1.035 164 V CA -0.601 61.646 62.300 -0.089 0.000 0.896 164 V CB 1.414 33.209 31.823 -0.047 0.000 0.986 164 V HN 0.756 nan 8.190 nan 0.000 0.447 165 W N 2.613 123.896 121.300 -0.028 0.000 2.656 165 W HA 0.653 5.313 4.660 0.000 0.000 0.327 165 W C -0.157 176.499 176.519 0.228 0.000 1.041 165 W CA -0.384 56.952 57.345 -0.015 0.000 1.229 165 W CB 1.467 30.755 29.460 -0.286 0.000 1.397 165 W HN 0.441 nan 8.180 nan 0.000 0.479 166 Q N 3.051 123.140 119.800 0.480 0.000 2.321 166 Q HA 0.297 4.637 4.340 0.000 0.000 0.270 166 Q C -1.487 174.692 176.000 0.298 0.000 1.032 166 Q CA -0.823 55.221 55.803 0.402 0.000 0.784 166 Q CB 1.874 30.713 28.738 0.169 0.000 1.264 166 Q HN 0.668 nan 8.270 nan 0.000 0.448 167 W N 5.565 126.828 121.300 -0.061 0.000 2.438 167 W HA 0.556 5.216 4.660 0.000 0.000 0.324 167 W C -1.240 175.173 176.519 -0.176 0.000 1.119 167 W CA -0.421 56.666 57.345 -0.429 0.000 1.221 167 W CB 1.112 30.033 29.460 -0.898 0.000 1.253 167 W HN 0.429 nan 8.180 nan 0.000 0.555 168 V N 3.997 123.150 119.914 -1.269 0.000 2.962 168 V HA 0.696 4.816 4.120 0.000 0.000 0.313 168 V C -2.657 172.340 176.094 -1.829 0.000 1.099 168 V CA -3.060 58.477 62.300 -1.271 0.000 0.971 168 V CB 1.428 32.912 31.823 -0.565 0.000 1.028 168 V HN 0.538 nan 8.190 nan 0.000 0.430 169 P HA 0.107 nan 4.420 nan 0.000 0.266 169 P C 0.756 177.836 177.300 -0.366 0.000 1.195 169 P CA 0.272 62.986 63.100 -0.645 0.000 0.768 169 P CB 0.460 32.035 31.700 -0.208 0.000 0.838 170 D N 2.651 122.954 120.400 -0.163 0.000 2.170 170 D HA -0.238 4.402 4.640 0.000 0.000 0.193 170 D C 0.668 176.908 176.300 -0.100 0.000 1.004 170 D CA 1.366 55.306 54.000 -0.100 0.000 0.860 170 D CB -0.034 40.760 40.800 -0.010 0.000 0.931 170 D HN 0.460 nan 8.370 nan 0.000 0.448 171 A N 0.000 122.771 122.820 -0.082 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.996 52.037 -0.067 0.000 0.836 171 A CB 0.000 18.965 19.000 -0.057 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486