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 2o0l_1_A DATA FIRST_RESID 16 DATA SEQUENCE IREGWFRETC SLWPGQALSL QVEQLLHHRR SRYQDILVFR SKTYGNVLVL DATA SEQUENCE DGVIQCTERD EFSYQEMIAN LPLCSHPNPR KVLIIGGGDG GVLREVVKHP DATA SEQUENCE SVESVVQCEI DEDVIQVSKK FLPGMAIGYS SSKLTLHVGD GFEFMKQNQD DATA SEQUENCE AFDVIITDSS XXXXXXXXXX XESYYQLMKT ALKEDGVLCC QGECQWLHLD DATA SEQUENCE LIKEMRQFCQ SLFPVVAYAY CTIPTYPSGQ IGFMLCSKNP STNFQEPVQP DATA SEQUENCE LTQQQVAQMQ LKYYNSDVHR AAFVLPEFAR KALND 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.925 38.000 -0.125 0.000 1.214 17 R N 4.307 124.817 120.500 0.016 0.000 2.564 17 R HA 0.499 4.839 4.340 0.000 0.000 0.284 17 R C -0.583 175.763 176.300 0.075 0.000 1.031 17 R CA -0.154 55.960 56.100 0.024 0.000 0.904 17 R CB 1.781 32.084 30.300 0.004 0.000 1.199 17 R HN 0.924 nan 8.270 nan 0.000 0.443 18 E N 1.149 121.389 120.200 0.067 0.000 2.722 18 E HA -0.288 4.063 4.350 0.000 0.000 0.265 18 E C 0.387 177.112 176.600 0.207 0.000 1.081 18 E CA 1.107 57.576 56.400 0.114 0.000 0.781 18 E CB -1.587 28.174 29.700 0.102 0.000 1.372 18 E HN 1.112 nan 8.360 nan 0.000 0.423 19 G N -1.683 107.182 108.800 0.108 0.000 2.141 19 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 19 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 19 G C -0.332 174.498 174.900 -0.115 0.000 0.982 19 G CA 0.219 45.316 45.100 -0.004 0.000 0.662 19 G HN 0.335 nan 8.290 nan 0.000 0.527 20 W N -0.700 120.554 121.300 -0.076 0.000 2.915 20 W HA 0.704 5.364 4.660 0.000 0.000 0.337 20 W C -0.336 176.125 176.519 -0.096 0.000 1.102 20 W CA -1.558 55.743 57.345 -0.073 0.000 1.224 20 W CB 1.046 30.475 29.460 -0.050 0.000 1.416 20 W HN 0.165 nan 8.180 nan 0.000 0.503 21 F N 4.416 124.337 119.950 -0.049 0.000 2.405 21 F HA 0.568 5.095 4.527 0.000 0.000 0.355 21 F C 0.049 175.899 175.800 0.083 0.000 1.121 21 F CA -0.997 56.940 58.000 -0.105 0.000 1.112 21 F CB 0.551 39.316 39.000 -0.392 0.000 1.126 21 F HN 0.279 nan 8.300 nan 0.000 0.481 22 R N 5.634 125.693 120.500 -0.735 0.000 2.295 22 R HA 0.232 4.572 4.340 0.000 0.000 0.324 22 R C -0.847 174.912 176.300 -0.902 0.000 0.968 22 R CA -0.560 55.183 56.100 -0.596 0.000 0.837 22 R CB 0.995 31.129 30.300 -0.276 0.000 1.133 22 R HN 0.817 nan 8.270 nan 0.000 0.450 23 E N 3.756 123.617 120.200 -0.564 0.000 2.046 23 E HA 0.134 4.484 4.350 0.000 0.000 0.279 23 E C -1.116 175.517 176.600 0.055 0.000 0.989 23 E CA -0.392 55.892 56.400 -0.194 0.000 0.798 23 E CB 0.893 30.698 29.700 0.173 0.000 1.086 23 E HN 0.654 nan 8.360 nan 0.000 0.399 24 T N 0.765 115.307 114.554 -0.019 0.000 2.885 24 T HA 0.584 4.934 4.350 0.000 0.000 0.285 24 T C -0.540 174.006 174.700 -0.256 0.000 1.019 24 T CA -0.857 61.195 62.100 -0.080 0.000 1.010 24 T CB 1.551 70.349 68.868 -0.115 0.000 1.022 24 T HN 0.449 nan 8.240 nan 0.000 0.466 25 C N 2.287 121.195 119.300 -0.654 0.000 3.006 25 C HA 0.569 5.029 4.460 0.000 0.000 0.359 25 C C 1.601 176.110 174.990 -0.800 0.000 1.103 25 C CA 0.039 58.516 59.018 -0.901 0.000 1.286 25 C CB 0.933 27.646 27.740 -1.712 0.000 1.694 25 C HN 1.186 nan 8.230 nan 0.000 0.511 26 S N 3.373 118.796 115.700 -0.462 0.000 2.500 26 S HA -0.073 4.397 4.470 0.000 0.000 0.239 26 S C 1.182 175.650 174.600 -0.220 0.000 0.989 26 S CA 1.077 59.111 58.200 -0.277 0.000 0.951 26 S CB -0.383 62.714 63.200 -0.172 0.000 0.759 26 S HN 0.809 nan 8.310 nan 0.000 0.523 27 L N -0.525 120.501 121.223 -0.328 0.000 2.509 27 L HA 0.245 4.586 4.340 0.000 0.000 0.222 27 L C 0.500 177.563 176.870 0.321 0.000 1.123 27 L CA 0.011 54.858 54.840 0.012 0.000 0.856 27 L CB -0.257 41.812 42.059 0.017 0.000 0.985 27 L HN 0.688 nan 8.230 nan 0.000 0.456 28 W N -0.051 121.303 121.300 0.090 0.000 2.104 28 W HA 0.473 5.133 4.660 -0.000 0.000 0.291 28 W C -2.804 173.718 176.519 0.004 0.000 0.936 28 W CA -2.453 54.916 57.345 0.040 0.000 1.856 28 W CB -0.747 28.736 29.460 0.038 0.000 2.036 28 W HN -0.279 nan 8.180 nan 0.000 0.393 29 P HA 0.227 nan 4.420 nan 0.000 0.271 29 P C 1.106 178.421 177.300 0.024 0.000 1.216 29 P CA 1.079 64.171 63.100 -0.014 0.000 0.776 29 P CB 1.439 33.125 31.700 -0.024 0.000 0.881 30 G N 1.228 110.029 108.800 0.001 0.000 2.159 30 G HA2 -0.206 3.754 3.960 0.000 0.000 0.256 30 G HA3 -0.206 3.754 3.960 0.000 0.000 0.256 30 G C -0.079 174.834 174.900 0.022 0.000 0.977 30 G CA 0.530 45.632 45.100 0.002 0.000 0.652 30 G HN 0.907 nan 8.290 nan 0.000 0.531 31 Q N -1.217 118.626 119.800 0.071 0.000 2.421 31 Q HA 0.845 5.185 4.340 0.000 0.000 0.280 31 Q C -0.785 175.307 176.000 0.153 0.000 1.085 31 Q CA -0.587 55.272 55.803 0.093 0.000 0.807 31 Q CB 2.398 31.197 28.738 0.102 0.000 1.405 31 Q HN 1.646 nan 8.270 nan 0.000 0.419 32 A N 1.718 124.590 122.820 0.087 0.000 2.555 32 A HA 0.515 4.835 4.320 0.000 0.000 0.297 32 A C -2.022 175.575 177.584 0.022 0.000 1.060 32 A CA -0.684 51.407 52.037 0.089 0.000 0.710 32 A CB 1.739 20.754 19.000 0.024 0.000 1.282 32 A HN 0.692 nan 8.150 nan 0.000 0.399 33 L N 1.879 123.119 121.223 0.029 0.000 2.290 33 L HA 0.658 4.998 4.340 0.000 0.000 0.284 33 L C 0.039 176.921 176.870 0.019 0.000 1.078 33 L CA 0.613 55.460 54.840 0.012 0.000 0.815 33 L CB 1.218 43.276 42.059 -0.001 0.000 1.162 33 L HN 0.601 nan 8.230 nan 0.000 0.435 34 S N 5.678 121.413 115.700 0.058 0.000 2.509 34 S HA 0.707 5.177 4.470 0.000 0.000 0.297 34 S C -0.593 174.250 174.600 0.404 0.000 1.118 34 S CA -0.577 57.734 58.200 0.185 0.000 1.074 34 S CB 1.233 64.517 63.200 0.141 0.000 1.038 34 S HN 0.516 nan 8.310 nan 0.000 0.498 35 L N 2.331 123.825 121.223 0.450 0.000 2.341 35 L HA 0.477 4.817 4.340 0.000 0.000 0.278 35 L C 0.158 177.085 176.870 0.094 0.000 1.005 35 L CA -0.624 54.418 54.840 0.337 0.000 0.818 35 L CB 1.624 43.891 42.059 0.347 0.000 1.259 35 L HN 0.593 nan 8.230 nan 0.000 0.418 36 Q N 1.840 121.324 119.800 -0.526 0.000 2.297 36 Q HA 0.264 4.604 4.340 0.000 0.000 0.267 36 Q C -1.014 174.754 176.000 -0.387 0.000 1.006 36 Q CA -0.375 54.776 55.803 -1.086 0.000 0.896 36 Q CB 1.185 29.080 28.738 -1.405 0.000 1.186 36 Q HN 0.441 nan 8.270 nan 0.000 0.392 37 V N 4.736 124.423 119.914 -0.378 0.000 2.432 37 V HA 0.041 4.161 4.120 0.000 0.000 0.275 37 V C 0.976 176.991 176.094 -0.131 0.000 1.043 37 V CA -0.270 61.914 62.300 -0.194 0.000 0.925 37 V CB 1.309 32.913 31.823 -0.364 0.000 0.985 37 V HN 0.910 nan 8.190 nan 0.000 0.466 38 E N 3.311 123.496 120.200 -0.025 0.000 2.102 38 E HA 0.012 4.362 4.350 0.000 0.000 0.190 38 E C 0.522 177.116 176.600 -0.009 0.000 0.971 38 E CA 0.683 57.068 56.400 -0.025 0.000 0.821 38 E CB 0.617 30.316 29.700 -0.002 0.000 0.777 38 E HN 0.787 nan 8.360 nan 0.000 0.460 39 Q N 0.181 119.996 119.800 0.024 0.000 2.313 39 Q HA 0.278 4.619 4.340 0.000 0.000 0.260 39 Q C -1.559 174.461 176.000 0.032 0.000 0.972 39 Q CA -0.320 55.493 55.803 0.017 0.000 0.886 39 Q CB 1.498 30.252 28.738 0.026 0.000 1.373 39 Q HN 0.115 nan 8.270 nan 0.000 0.416 40 L N 5.375 126.592 121.223 -0.009 0.000 2.455 40 L HA 0.101 4.441 4.340 0.000 0.000 0.272 40 L C 0.125 176.980 176.870 -0.024 0.000 1.174 40 L CA 0.376 55.204 54.840 -0.019 0.000 0.869 40 L CB 0.514 42.537 42.059 -0.058 0.000 1.130 40 L HN 0.875 nan 8.230 nan 0.000 0.474 41 L N 3.289 124.458 121.223 -0.090 0.000 2.577 41 L HA 0.218 4.558 4.340 0.000 0.000 0.225 41 L C -0.291 176.466 176.870 -0.187 0.000 1.053 41 L CA -0.241 54.465 54.840 -0.223 0.000 0.866 41 L CB 0.273 41.967 42.059 -0.609 0.000 1.132 41 L HN 0.614 nan 8.230 nan 0.000 0.486 42 H N -0.900 118.021 119.070 -0.249 0.000 3.140 42 H HA 0.379 4.935 4.556 0.000 0.000 0.336 42 H C -1.542 173.821 175.328 0.057 0.000 1.142 42 H CA -0.756 55.236 56.048 -0.093 0.000 1.308 42 H CB 1.044 30.703 29.762 -0.171 0.000 1.970 42 H HN 0.032 nan 8.280 nan 0.000 0.521 43 H N 4.462 123.181 119.070 -0.586 0.000 2.941 43 H HA 0.437 4.993 4.556 0.000 0.000 0.291 43 H C -1.270 173.855 175.328 -0.338 0.000 1.361 43 H CA -0.401 55.452 56.048 -0.325 0.000 1.606 43 H CB 0.178 29.851 29.762 -0.149 0.000 1.848 43 H HN 0.650 nan 8.280 nan 0.000 0.601 44 R N 3.090 123.345 120.500 -0.408 0.000 2.673 44 R HA 0.485 4.825 4.340 0.000 0.000 0.281 44 R C -0.584 175.656 176.300 -0.099 0.000 0.991 44 R CA -1.176 54.770 56.100 -0.257 0.000 0.896 44 R CB 2.523 32.742 30.300 -0.134 0.000 1.201 44 R HN 0.364 nan 8.270 nan 0.000 0.457 45 R N 0.893 121.332 120.500 -0.102 0.000 2.389 45 R HA 0.157 4.497 4.340 0.000 0.000 0.295 45 R C 0.607 176.907 176.300 0.001 0.000 1.075 45 R CA -0.003 56.076 56.100 -0.036 0.000 1.005 45 R CB 0.959 31.227 30.300 -0.053 0.000 0.987 45 R HN 0.730 nan 8.270 nan 0.000 0.452 46 S N 1.588 117.309 115.700 0.034 0.000 2.690 46 S HA 0.190 4.661 4.470 0.000 0.000 0.285 46 S C 1.160 175.736 174.600 -0.040 0.000 1.135 46 S CA -0.840 57.379 58.200 0.032 0.000 1.020 46 S CB 1.163 64.423 63.200 0.101 0.000 1.159 46 S HN 0.750 nan 8.310 nan 0.000 0.534 47 R N -0.920 119.502 120.500 -0.130 0.000 2.170 47 R HA -0.134 4.206 4.340 0.000 0.000 0.242 47 R C 0.880 176.909 176.300 -0.452 0.000 1.145 47 R CA 1.768 57.645 56.100 -0.372 0.000 0.984 47 R CB -0.323 29.595 30.300 -0.637 0.000 0.869 47 R HN 0.805 nan 8.270 nan 0.000 0.455 48 Y N -1.476 118.829 120.300 0.009 0.000 2.589 48 Y HA 0.218 4.768 4.550 0.000 0.000 0.271 48 Y C 0.173 176.080 175.900 0.011 0.000 1.107 48 Y CA -0.213 57.892 58.100 0.009 0.000 1.273 48 Y CB 0.705 39.172 38.460 0.012 0.000 1.266 48 Y HN 0.069 nan 8.280 nan 0.000 0.504 49 Q N -0.590 119.302 119.800 0.152 0.000 2.647 49 Q HA 0.227 4.568 4.340 0.000 0.000 0.283 49 Q C -2.035 174.014 176.000 0.082 0.000 0.943 49 Q CA -0.922 54.945 55.803 0.108 0.000 0.813 49 Q CB 1.672 30.480 28.738 0.116 0.000 1.477 49 Q HN 0.050 nan 8.270 nan 0.000 0.393 50 D N 1.190 121.633 120.400 0.072 0.000 2.348 50 D HA 0.397 5.037 4.640 0.000 0.000 0.253 50 D C -0.869 175.498 176.300 0.112 0.000 1.161 50 D CA 0.048 54.092 54.000 0.072 0.000 0.876 50 D CB 0.588 41.439 40.800 0.085 0.000 1.160 50 D HN 0.418 nan 8.370 nan 0.000 0.459 51 I N 4.428 125.074 120.570 0.128 0.000 2.389 51 I HA 0.307 4.477 4.170 0.000 0.000 0.288 51 I C -1.019 175.243 176.117 0.242 0.000 0.999 51 I CA -1.107 60.299 61.300 0.177 0.000 1.129 51 I CB 1.530 39.659 38.000 0.215 0.000 1.288 51 I HN 0.294 nan 8.210 nan 0.000 0.444 52 L N 8.499 129.834 121.223 0.187 0.000 2.376 52 L HA 0.682 5.022 4.340 0.000 0.000 0.275 52 L C -1.251 175.640 176.870 0.035 0.000 0.987 52 L CA -0.355 54.574 54.840 0.148 0.000 0.828 52 L CB 1.768 43.859 42.059 0.053 0.000 1.249 52 L HN 0.314 nan 8.230 nan 0.000 0.409 53 V N 5.863 125.779 119.914 0.004 0.000 2.555 53 V HA 0.650 4.770 4.120 0.000 0.000 0.302 53 V C -0.522 175.494 176.094 -0.130 0.000 1.038 53 V CA -0.447 61.748 62.300 -0.175 0.000 0.887 53 V CB 1.412 33.014 31.823 -0.370 0.000 0.991 53 V HN 0.691 nan 8.190 nan 0.000 0.434 54 F N 1.478 121.270 119.950 -0.264 0.000 2.613 54 F HA 0.737 5.264 4.527 0.000 0.000 0.310 54 F C -0.510 175.198 175.800 -0.153 0.000 1.085 54 F CA -1.376 56.493 58.000 -0.218 0.000 0.945 54 F CB 1.660 40.544 39.000 -0.194 0.000 1.298 54 F HN 0.417 nan 8.300 nan 0.000 0.455 55 R N 2.615 123.155 120.500 0.066 0.000 2.242 55 R HA 0.451 4.791 4.340 0.000 0.000 0.334 55 R C -0.293 176.109 176.300 0.170 0.000 1.071 55 R CA -0.113 56.011 56.100 0.040 0.000 0.922 55 R CB 0.590 30.917 30.300 0.045 0.000 1.023 55 R HN 0.981 nan 8.270 nan 0.000 0.458 56 S N 2.808 118.572 115.700 0.108 0.000 2.652 56 S HA 0.132 4.602 4.470 0.000 0.000 0.270 56 S C 0.974 175.626 174.600 0.086 0.000 1.243 56 S CA -0.759 57.562 58.200 0.202 0.000 0.999 56 S CB 1.770 65.093 63.200 0.205 0.000 0.973 56 S HN 0.790 nan 8.310 nan 0.000 0.544 57 K N 0.125 120.547 120.400 0.037 0.000 2.057 57 K HA -0.091 4.229 4.320 0.000 0.000 0.207 57 K C 1.481 178.094 176.600 0.022 0.000 1.049 57 K CA 1.803 58.087 56.287 -0.006 0.000 0.931 57 K CB -0.423 32.028 32.500 -0.082 0.000 0.714 57 K HN 0.902 nan 8.250 nan 0.000 0.440 58 T N -3.728 110.874 114.554 0.079 0.000 3.058 58 T HA 0.134 4.484 4.350 0.000 0.000 0.278 58 T C 0.554 175.205 174.700 -0.081 0.000 0.974 58 T CA -0.480 61.635 62.100 0.025 0.000 0.893 58 T CB 0.077 68.969 68.868 0.040 0.000 1.138 58 T HN 0.101 nan 8.240 nan 0.000 0.529 59 Y N 1.817 122.112 120.300 -0.007 0.000 2.588 59 Y HA 0.533 5.083 4.550 0.000 0.000 0.247 59 Y C 1.708 177.580 175.900 -0.046 0.000 1.157 59 Y CA -0.227 57.861 58.100 -0.020 0.000 1.215 59 Y CB 0.773 39.217 38.460 -0.026 0.000 1.245 59 Y HN 0.547 nan 8.280 nan 0.000 0.534 60 G N 0.985 109.813 108.800 0.046 0.000 2.562 60 G HA2 -0.307 3.654 3.960 0.000 0.000 0.250 60 G HA3 -0.307 3.654 3.960 0.000 0.000 0.250 60 G C -0.427 174.449 174.900 -0.040 0.000 1.269 60 G CA -0.473 44.632 45.100 0.007 0.000 0.919 60 G HN 0.218 nan 8.290 nan 0.000 0.574 61 N N -0.273 118.393 118.700 -0.057 0.000 2.518 61 N HA 0.489 5.230 4.740 0.000 0.000 0.266 61 N C -0.053 175.306 175.510 -0.251 0.000 1.196 61 N CA 0.079 53.044 53.050 -0.141 0.000 0.947 61 N CB 1.484 39.942 38.487 -0.048 0.000 1.098 61 N HN 0.709 nan 8.380 nan 0.000 0.450 62 V N 2.613 122.222 119.914 -0.508 0.000 2.483 62 V HA 0.300 4.420 4.120 0.000 0.000 0.297 62 V C -0.400 175.386 176.094 -0.513 0.000 1.027 62 V CA -0.905 61.022 62.300 -0.622 0.000 0.855 62 V CB 1.672 32.797 31.823 -1.162 0.000 0.995 62 V HN 0.424 nan 8.190 nan 0.000 0.424 63 L N 6.884 127.946 121.223 -0.269 0.000 2.276 63 L HA 0.702 5.042 4.340 0.000 0.000 0.286 63 L C -0.479 176.320 176.870 -0.119 0.000 1.061 63 L CA 0.296 55.044 54.840 -0.153 0.000 0.807 63 L CB 1.427 43.454 42.059 -0.053 0.000 1.177 63 L HN 0.465 nan 8.230 nan 0.000 0.429 64 V N 6.735 126.592 119.914 -0.096 0.000 2.487 64 V HA 0.460 4.580 4.120 0.000 0.000 0.298 64 V C -0.215 175.906 176.094 0.044 0.000 1.028 64 V CA -0.562 61.715 62.300 -0.038 0.000 0.860 64 V CB 1.613 33.334 31.823 -0.170 0.000 0.991 64 V HN 0.595 nan 8.190 nan 0.000 0.427 65 L N 3.896 125.167 121.223 0.079 0.000 2.305 65 L HA 0.572 4.912 4.340 0.000 0.000 0.284 65 L C 0.098 177.033 176.870 0.109 0.000 1.013 65 L CA -0.636 54.259 54.840 0.091 0.000 0.819 65 L CB 1.414 43.517 42.059 0.073 0.000 1.227 65 L HN 0.610 nan 8.230 nan 0.000 0.417 66 D N 3.464 123.930 120.400 0.111 0.000 2.701 66 D HA -0.210 4.430 4.640 0.000 0.000 0.235 66 D C 1.204 177.586 176.300 0.138 0.000 1.155 66 D CA 1.576 55.641 54.000 0.108 0.000 0.649 66 D CB -0.672 40.174 40.800 0.077 0.000 1.050 66 D HN 1.103 nan 8.370 nan 0.000 0.425 67 G N -2.505 106.412 108.800 0.195 0.000 2.205 67 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 67 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 67 G C 0.386 175.511 174.900 0.374 0.000 0.980 67 G CA 0.299 45.577 45.100 0.296 0.000 0.632 67 G HN 0.618 nan 8.290 nan 0.000 0.533 68 V N 2.093 122.178 119.914 0.285 0.000 2.427 68 V HA 0.528 4.648 4.120 0.000 0.000 0.286 68 V C 1.012 177.262 176.094 0.260 0.000 1.034 68 V CA -0.827 61.672 62.300 0.332 0.000 0.893 68 V CB 1.665 33.659 31.823 0.286 0.000 0.982 68 V HN 0.316 nan 8.190 nan 0.000 0.452 69 I N 4.552 125.299 120.570 0.296 0.000 2.598 69 I HA 0.057 4.227 4.170 0.000 0.000 0.284 69 I C 1.199 177.419 176.117 0.172 0.000 1.140 69 I CA 0.135 61.550 61.300 0.193 0.000 1.420 69 I CB 0.796 38.917 38.000 0.203 0.000 1.387 69 I HN 0.679 nan 8.210 nan 0.000 0.553 70 Q N 5.194 125.053 119.800 0.099 0.000 2.324 70 Q HA 0.142 4.482 4.340 0.000 0.000 0.207 70 Q C 0.212 176.270 176.000 0.096 0.000 0.928 70 Q CA 0.563 56.428 55.803 0.102 0.000 0.890 70 Q CB 0.556 29.321 28.738 0.044 0.000 1.001 70 Q HN 0.887 nan 8.270 nan 0.000 0.517 71 C N -1.690 117.602 119.300 -0.014 0.000 3.289 71 C HA 0.714 5.174 4.460 0.000 0.000 0.354 71 C C -0.467 174.451 174.990 -0.120 0.000 1.201 71 C CA -0.786 58.175 59.018 -0.095 0.000 1.199 71 C CB 1.130 28.845 27.740 -0.042 0.000 1.511 71 C HN 0.332 nan 8.230 nan 0.000 0.506 72 T N -1.859 112.627 114.554 -0.114 0.000 2.900 72 T HA 0.569 4.919 4.350 0.000 0.000 0.295 72 T C 0.413 175.106 174.700 -0.011 0.000 1.044 72 T CA -0.292 61.768 62.100 -0.067 0.000 0.995 72 T CB 1.791 70.665 68.868 0.011 0.000 1.072 72 T HN 0.821 nan 8.240 nan 0.000 0.473 73 E N 0.658 120.862 120.200 0.007 0.000 2.153 73 E HA -0.159 4.191 4.350 0.000 0.000 0.194 73 E C 2.119 178.768 176.600 0.082 0.000 0.988 73 E CA 0.758 57.182 56.400 0.040 0.000 0.811 73 E CB 0.017 29.734 29.700 0.029 0.000 0.746 73 E HN 0.653 nan 8.360 nan 0.000 0.466 74 R N 1.311 121.857 120.500 0.077 0.000 2.073 74 R HA -0.156 4.184 4.340 0.000 0.000 0.234 74 R C 1.407 177.811 176.300 0.173 0.000 1.134 74 R CA 2.069 58.215 56.100 0.076 0.000 0.952 74 R CB 0.114 30.359 30.300 -0.092 0.000 0.850 74 R HN 0.179 nan 8.270 nan 0.000 0.433 75 D N -0.658 119.780 120.400 0.063 0.000 2.469 75 D HA -0.073 4.567 4.640 0.000 0.000 0.213 75 D C 1.076 177.136 176.300 -0.401 0.000 1.135 75 D CA 0.236 54.122 54.000 -0.190 0.000 0.834 75 D CB 0.122 40.855 40.800 -0.113 0.000 1.009 75 D HN 0.421 nan 8.370 nan 0.000 0.507 76 E N 1.213 121.321 120.200 -0.154 0.000 2.209 76 E HA -0.234 4.116 4.350 0.000 0.000 0.196 76 E C 1.777 178.320 176.600 -0.095 0.000 0.993 76 E CA 1.313 57.645 56.400 -0.113 0.000 0.819 76 E CB -1.465 28.233 29.700 -0.002 0.000 0.745 76 E HN 0.465 nan 8.360 nan 0.000 0.477 77 F N 1.915 121.877 119.950 0.019 0.000 2.202 77 F HA -0.153 4.374 4.527 0.000 0.000 0.301 77 F C 2.149 177.950 175.800 0.002 0.000 1.082 77 F CA 1.192 59.210 58.000 0.030 0.000 1.313 77 F CB -1.268 37.764 39.000 0.053 0.000 1.024 77 F HN 0.106 nan 8.300 nan 0.000 0.495 78 S N 0.153 115.426 115.700 -0.712 0.000 2.343 78 S HA -0.296 4.174 4.470 0.000 0.000 0.219 78 S C 1.993 176.333 174.600 -0.433 0.000 1.033 78 S CA 1.129 58.898 58.200 -0.717 0.000 1.014 78 S CB -1.737 60.843 63.200 -1.034 0.000 0.915 78 S HN 0.589 nan 8.310 nan 0.000 0.435 79 Y N 2.206 122.307 120.300 -0.332 0.000 2.145 79 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 79 Y C 2.701 178.578 175.900 -0.038 0.000 1.145 79 Y CA 2.080 60.145 58.100 -0.060 0.000 1.148 79 Y CB -0.625 37.861 38.460 0.043 0.000 0.981 79 Y HN 0.207 nan 8.280 nan 0.000 0.507 80 Q N 0.629 120.417 119.800 -0.019 0.000 2.046 80 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 80 Q C 2.156 178.065 176.000 -0.151 0.000 0.975 80 Q CA 2.199 57.959 55.803 -0.071 0.000 0.836 80 Q CB -0.226 28.542 28.738 0.050 0.000 0.896 80 Q HN 0.627 nan 8.270 nan 0.000 0.428 81 E N -0.818 119.335 120.200 -0.078 0.000 2.077 81 E HA -0.173 4.177 4.350 0.000 0.000 0.193 81 E C 1.833 178.305 176.600 -0.213 0.000 0.989 81 E CA 1.045 57.405 56.400 -0.067 0.000 0.800 81 E CB -0.063 29.718 29.700 0.134 0.000 0.746 81 E HN 0.326 nan 8.360 nan 0.000 0.452 82 M N 0.345 119.773 119.600 -0.287 0.000 2.123 82 M HA -0.064 4.416 4.480 0.000 0.000 0.263 82 M C 2.534 178.352 176.300 -0.804 0.000 1.069 82 M CA 0.969 55.999 55.300 -0.450 0.000 1.133 82 M CB -0.651 31.671 32.600 -0.463 0.000 1.356 82 M HN 0.153 nan 8.290 nan 0.000 0.415 83 I N 0.389 120.394 120.570 -0.942 0.000 2.335 83 I HA -0.283 3.887 4.170 0.000 0.000 0.251 83 I C 2.293 178.123 176.117 -0.478 0.000 1.129 83 I CA 1.320 62.130 61.300 -0.817 0.000 1.402 83 I CB -0.023 37.567 38.000 -0.682 0.000 1.069 83 I HN 0.205 nan 8.210 nan 0.000 0.424 84 A N 0.207 122.794 122.820 -0.390 0.000 1.878 84 A HA -0.140 4.180 4.320 0.000 0.000 0.213 84 A C 1.932 179.315 177.584 -0.334 0.000 1.192 84 A CA 1.701 53.555 52.037 -0.305 0.000 0.619 84 A CB -0.679 18.183 19.000 -0.230 0.000 0.837 84 A HN 0.471 nan 8.150 nan 0.000 0.446 85 N N -0.189 118.259 118.700 -0.419 0.000 2.333 85 N HA 0.086 4.826 4.740 0.000 0.000 0.178 85 N C 1.548 176.893 175.510 -0.274 0.000 1.018 85 N CA 0.609 53.346 53.050 -0.522 0.000 0.882 85 N CB -0.222 37.513 38.487 -1.254 0.000 0.984 85 N HN 0.391 nan 8.380 nan 0.000 0.434 86 L N 1.067 122.145 121.223 -0.242 0.000 1.971 86 L HA -0.157 4.183 4.340 0.000 0.000 0.215 86 L C -0.589 176.354 176.870 0.123 0.000 1.072 86 L CA 1.559 56.352 54.840 -0.080 0.000 0.758 86 L CB -1.440 40.416 42.059 -0.339 0.000 0.889 86 L HN 0.255 nan 8.230 nan 0.000 0.433 87 P HA -0.126 nan 4.420 nan 0.000 0.218 87 P C 1.869 179.234 177.300 0.110 0.000 1.152 87 P CA 1.037 64.216 63.100 0.131 0.000 0.826 87 P CB 0.097 31.809 31.700 0.020 0.000 0.790 88 L N 0.118 121.310 121.223 -0.052 0.000 2.083 88 L HA -0.089 4.251 4.340 0.000 0.000 0.209 88 L C 2.489 179.370 176.870 0.019 0.000 1.083 88 L CA 1.496 56.248 54.840 -0.147 0.000 0.752 88 L CB -1.764 39.970 42.059 -0.543 0.000 0.899 88 L HN 0.042 nan 8.230 nan 0.000 0.433 89 C N -1.533 117.836 119.300 0.114 0.000 2.576 89 C HA 0.079 4.539 4.460 0.000 0.000 0.267 89 C C 2.251 177.354 174.990 0.189 0.000 1.364 89 C CA 0.220 59.358 59.018 0.199 0.000 1.723 89 C CB -1.070 26.844 27.740 0.290 0.000 1.778 89 C HN 0.412 nan 8.230 nan 0.000 0.572 90 S N -1.082 114.766 115.700 0.247 0.000 2.557 90 S HA 0.080 4.550 4.470 0.000 0.000 0.223 90 S C 0.211 174.852 174.600 0.068 0.000 0.969 90 S CA 0.069 58.378 58.200 0.182 0.000 0.927 90 S CB -0.295 63.134 63.200 0.381 0.000 0.806 90 S HN 0.708 nan 8.310 nan 0.000 0.489 91 H N 2.124 121.209 119.070 0.025 0.000 2.489 91 H HA 0.290 4.846 4.556 0.000 0.000 0.343 91 H C -2.352 172.976 175.328 0.001 0.000 1.086 91 H CA -1.913 54.135 56.048 -0.001 0.000 1.198 91 H CB 2.311 32.080 29.762 0.011 0.000 1.490 91 H HN -0.085 nan 8.280 nan 0.000 0.504 92 P HA -0.070 nan 4.420 nan 0.000 0.221 92 P C 0.095 177.504 177.300 0.181 0.000 1.150 92 P CA 0.829 63.970 63.100 0.069 0.000 0.800 92 P CB 0.760 32.438 31.700 -0.037 0.000 0.787 93 N N -0.678 118.258 118.700 0.393 0.000 2.751 93 N HA 0.195 4.935 4.740 0.000 0.000 0.234 93 N C -3.046 172.489 175.510 0.042 0.000 1.403 93 N CA -1.731 51.439 53.050 0.200 0.000 0.747 93 N CB 0.764 39.329 38.487 0.131 0.000 1.326 93 N HN -0.074 nan 8.380 nan 0.000 0.532 94 P HA 0.337 nan 4.420 nan 0.000 0.287 94 P C 0.096 177.296 177.300 -0.167 0.000 1.307 94 P CA -0.085 62.781 63.100 -0.390 0.000 0.777 94 P CB 1.496 32.993 31.700 -0.339 0.000 0.883 95 R N 1.924 122.343 120.500 -0.135 0.000 2.225 95 R HA 0.183 4.523 4.340 0.000 0.000 0.194 95 R C 0.335 176.621 176.300 -0.022 0.000 0.949 95 R CA 0.258 56.328 56.100 -0.049 0.000 1.088 95 R CB 0.414 30.700 30.300 -0.024 0.000 1.106 95 R HN 0.313 nan 8.270 nan 0.000 0.566 96 K N 1.917 122.309 120.400 -0.014 0.000 2.394 96 K HA 0.378 4.699 4.320 0.000 0.000 0.260 96 K C -0.961 175.733 176.600 0.156 0.000 0.967 96 K CA -0.372 55.964 56.287 0.082 0.000 0.855 96 K CB 2.537 35.075 32.500 0.062 0.000 1.101 96 K HN -0.152 nan 8.250 nan 0.000 0.433 97 V N 3.497 123.493 119.914 0.136 0.000 2.628 97 V HA 0.460 4.580 4.120 0.000 0.000 0.306 97 V C -0.700 175.360 176.094 -0.057 0.000 1.045 97 V CA -1.136 61.182 62.300 0.031 0.000 0.905 97 V CB 2.063 33.849 31.823 -0.061 0.000 0.997 97 V HN 0.543 nan 8.190 nan 0.000 0.436 98 L N 5.344 126.375 121.223 -0.319 0.000 2.356 98 L HA 0.670 5.010 4.340 0.000 0.000 0.277 98 L C -0.789 175.907 176.870 -0.290 0.000 0.996 98 L CA 0.038 54.550 54.840 -0.547 0.000 0.822 98 L CB 1.352 42.665 42.059 -1.242 0.000 1.256 98 L HN 0.554 nan 8.230 nan 0.000 0.413 99 I N 6.041 126.489 120.570 -0.203 0.000 2.339 99 I HA 0.369 4.539 4.170 0.000 0.000 0.290 99 I C -0.679 175.376 176.117 -0.103 0.000 0.994 99 I CA -0.555 60.668 61.300 -0.128 0.000 1.191 99 I CB 1.571 39.510 38.000 -0.102 0.000 1.343 99 I HN 0.483 nan 8.210 nan 0.000 0.458 100 I N 5.664 126.208 120.570 -0.044 0.000 2.359 100 I HA 0.629 4.800 4.170 0.000 0.000 0.294 100 I C 0.909 177.026 176.117 0.002 0.000 0.987 100 I CA 0.404 61.702 61.300 -0.003 0.000 1.225 100 I CB 1.125 39.190 38.000 0.107 0.000 1.366 100 I HN 0.865 nan 8.210 nan 0.000 0.466 101 G N 4.238 113.028 108.800 -0.015 0.000 2.509 101 G HA2 0.142 4.102 3.960 0.000 0.000 0.256 101 G HA3 0.142 4.102 3.960 0.000 0.000 0.256 101 G C 0.745 175.655 174.900 0.016 0.000 1.152 101 G CA -0.033 45.066 45.100 -0.001 0.000 0.951 101 G HN 1.811 nan 8.290 nan 0.000 0.559 102 G N -0.905 107.919 108.800 0.040 0.000 2.143 102 G HA2 0.140 4.100 3.960 0.000 0.000 0.248 102 G HA3 0.140 4.100 3.960 0.000 0.000 0.248 102 G C 2.183 177.124 174.900 0.068 0.000 0.991 102 G CA 1.202 46.324 45.100 0.037 0.000 0.689 102 G HN 2.401 nan 8.290 nan 0.000 0.522 103 G N 1.144 110.002 108.800 0.097 0.000 2.503 103 G HA2 -0.170 3.790 3.960 0.000 0.000 0.221 103 G HA3 -0.170 3.790 3.960 0.000 0.000 0.221 103 G C 1.265 176.303 174.900 0.229 0.000 1.131 103 G CA 1.854 47.048 45.100 0.156 0.000 0.756 103 G HN 0.912 nan 8.290 nan 0.000 0.572 104 D N -1.478 119.010 120.400 0.146 0.000 2.347 104 D HA 0.272 4.912 4.640 0.000 0.000 0.215 104 D C 1.848 178.223 176.300 0.125 0.000 0.976 104 D CA 1.035 55.124 54.000 0.149 0.000 0.884 104 D CB -0.299 40.556 40.800 0.092 0.000 0.915 104 D HN 0.539 nan 8.370 nan 0.000 0.526 105 G N -0.604 108.164 108.800 -0.055 0.000 2.195 105 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 105 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 105 G C 1.248 176.009 174.900 -0.232 0.000 0.984 105 G CA 0.271 45.110 45.100 -0.435 0.000 0.633 105 G HN 0.630 nan 8.290 nan 0.000 0.525 106 G N 0.270 109.023 108.800 -0.078 0.000 2.402 106 G HA2 0.078 4.038 3.960 0.000 0.000 0.216 106 G HA3 0.078 4.038 3.960 0.000 0.000 0.216 106 G C 1.787 176.662 174.900 -0.040 0.000 1.162 106 G CA 2.084 47.169 45.100 -0.026 0.000 0.777 106 G HN 0.928 nan 8.290 nan 0.000 0.539 107 V N 0.785 120.672 119.914 -0.044 0.000 2.343 107 V HA -0.131 3.989 4.120 0.000 0.000 0.247 107 V C 2.681 178.712 176.094 -0.104 0.000 1.051 107 V CA 1.552 63.807 62.300 -0.074 0.000 1.036 107 V CB -0.486 31.297 31.823 -0.066 0.000 0.654 107 V HN 0.339 nan 8.190 nan 0.000 0.451 108 L N 0.638 121.778 121.223 -0.139 0.000 1.990 108 L HA -0.219 4.121 4.340 0.000 0.000 0.213 108 L C 2.597 179.395 176.870 -0.120 0.000 1.072 108 L CA 2.362 57.105 54.840 -0.161 0.000 0.755 108 L CB -0.900 40.991 42.059 -0.281 0.000 0.889 108 L HN 0.253 nan 8.230 nan 0.000 0.432 109 R N -0.766 119.662 120.500 -0.120 0.000 2.134 109 R HA -0.227 4.113 4.340 0.000 0.000 0.248 109 R C 2.071 178.350 176.300 -0.035 0.000 1.143 109 R CA 2.075 58.135 56.100 -0.066 0.000 0.957 109 R CB -0.229 30.042 30.300 -0.047 0.000 0.867 109 R HN 0.490 nan 8.270 nan 0.000 0.441 110 E N -0.107 120.070 120.200 -0.037 0.000 2.072 110 E HA -0.100 4.250 4.350 0.000 0.000 0.190 110 E C 2.174 178.780 176.600 0.009 0.000 0.982 110 E CA 1.068 57.458 56.400 -0.017 0.000 0.803 110 E CB -0.297 29.376 29.700 -0.045 0.000 0.755 110 E HN 0.223 nan 8.360 nan 0.000 0.453 111 V N 2.043 121.931 119.914 -0.043 0.000 2.332 111 V HA -0.223 3.897 4.120 0.000 0.000 0.248 111 V C 2.696 178.808 176.094 0.029 0.000 1.055 111 V CA 1.932 64.199 62.300 -0.056 0.000 1.038 111 V CB -0.926 30.833 31.823 -0.107 0.000 0.651 111 V HN 0.230 nan 8.190 nan 0.000 0.450 112 V N -1.923 117.998 119.914 0.011 0.000 3.141 112 V HA -0.103 4.017 4.120 0.000 0.000 0.265 112 V C 2.091 178.212 176.094 0.044 0.000 1.126 112 V CA 1.415 63.727 62.300 0.020 0.000 1.141 112 V CB -1.026 30.793 31.823 -0.006 0.000 0.743 112 V HN 0.504 nan 8.190 nan 0.000 0.492 113 K N -0.378 120.059 120.400 0.062 0.000 2.280 113 K HA -0.072 4.248 4.320 0.000 0.000 0.202 113 K C 0.225 176.819 176.600 -0.010 0.000 1.047 113 K CA 0.910 57.210 56.287 0.021 0.000 0.942 113 K CB -0.298 32.200 32.500 -0.003 0.000 0.739 113 K HN 0.605 nan 8.250 nan 0.000 0.457 114 H N 1.033 120.084 119.070 -0.032 0.000 2.800 114 H HA 0.045 4.601 4.556 0.000 0.000 0.291 114 H C -1.609 173.708 175.328 -0.018 0.000 1.076 114 H CA -1.915 54.118 56.048 -0.025 0.000 1.452 114 H CB 0.965 30.706 29.762 -0.035 0.000 1.461 114 H HN -0.031 nan 8.280 nan 0.000 0.488 115 P HA -0.226 nan 4.420 nan 0.000 0.218 115 P C 1.508 178.835 177.300 0.045 0.000 1.148 115 P CA 1.549 64.668 63.100 0.032 0.000 0.822 115 P CB 0.293 31.998 31.700 0.008 0.000 0.784 116 S N -0.666 115.075 115.700 0.067 0.000 2.399 116 S HA -0.066 4.405 4.470 0.000 0.000 0.231 116 S C 1.074 175.691 174.600 0.029 0.000 1.022 116 S CA 0.474 58.703 58.200 0.049 0.000 0.983 116 S CB -1.572 61.665 63.200 0.061 0.000 0.803 116 S HN -0.054 nan 8.310 nan 0.000 0.480 117 V N 2.843 122.780 119.914 0.038 0.000 2.458 117 V HA 0.116 4.236 4.120 0.000 0.000 0.287 117 V C 1.079 177.183 176.094 0.016 0.000 1.009 117 V CA 0.416 62.723 62.300 0.011 0.000 1.091 117 V CB 0.339 32.165 31.823 0.005 0.000 0.960 117 V HN 0.508 nan 8.190 nan 0.000 0.476 118 E N 2.318 122.526 120.200 0.012 0.000 2.290 118 E HA 0.122 4.472 4.350 0.000 0.000 0.197 118 E C 0.674 177.289 176.600 0.024 0.000 0.948 118 E CA 0.300 56.711 56.400 0.017 0.000 0.895 118 E CB 0.749 30.458 29.700 0.014 0.000 0.865 118 E HN 0.603 nan 8.360 nan 0.000 0.486 119 S N 0.319 116.038 115.700 0.032 0.000 2.547 119 S HA 0.457 4.927 4.470 0.000 0.000 0.281 119 S C -1.384 173.251 174.600 0.058 0.000 1.118 119 S CA -0.713 57.518 58.200 0.051 0.000 0.947 119 S CB 1.622 64.862 63.200 0.067 0.000 1.053 119 S HN -0.083 nan 8.310 nan 0.000 0.482 120 V N 4.868 124.810 119.914 0.048 0.000 2.409 120 V HA 0.443 4.563 4.120 0.000 0.000 0.290 120 V C -0.359 175.758 176.094 0.039 0.000 1.017 120 V CA -0.745 61.570 62.300 0.025 0.000 0.841 120 V CB 1.495 33.306 31.823 -0.020 0.000 1.003 120 V HN 0.751 nan 8.190 nan 0.000 0.426 121 V N 4.796 124.745 119.914 0.058 0.000 2.498 121 V HA 0.379 4.499 4.120 0.000 0.000 0.279 121 V C 0.097 176.148 176.094 -0.072 0.000 1.048 121 V CA -0.183 62.140 62.300 0.039 0.000 0.967 121 V CB 1.395 33.315 31.823 0.160 0.000 0.988 121 V HN 0.968 nan 8.190 nan 0.000 0.473 122 Q N 3.750 123.513 119.800 -0.062 0.000 2.327 122 Q HA 0.417 4.757 4.340 0.000 0.000 0.270 122 Q C -1.209 174.710 176.000 -0.135 0.000 1.022 122 Q CA -0.469 55.281 55.803 -0.089 0.000 0.773 122 Q CB 1.661 30.386 28.738 -0.023 0.000 1.251 122 Q HN 0.826 nan 8.270 nan 0.000 0.457 123 C N 4.578 123.736 119.300 -0.237 0.000 2.239 123 C HA 0.519 4.979 4.460 0.000 0.000 0.323 123 C C -0.559 174.349 174.990 -0.135 0.000 1.205 123 C CA -0.285 58.555 59.018 -0.296 0.000 1.584 123 C CB -0.042 27.300 27.740 -0.663 0.000 2.201 123 C HN 0.904 nan 8.230 nan 0.000 0.475 124 E N 4.000 124.152 120.200 -0.080 0.000 2.171 124 E HA 0.342 4.692 4.350 0.000 0.000 0.271 124 E C 0.295 176.843 176.600 -0.086 0.000 0.916 124 E CA -0.446 55.922 56.400 -0.054 0.000 0.774 124 E CB 1.084 30.786 29.700 0.004 0.000 1.128 124 E HN 0.692 nan 8.360 nan 0.000 0.403 125 I N 2.547 123.032 120.570 -0.141 0.000 2.500 125 I HA 0.022 4.192 4.170 0.000 0.000 0.252 125 I C 0.098 176.065 176.117 -0.250 0.000 1.142 125 I CA 0.802 61.945 61.300 -0.263 0.000 1.451 125 I CB 0.498 38.224 38.000 -0.456 0.000 1.093 125 I HN 0.458 nan 8.210 nan 0.000 0.430 126 D N 0.776 121.092 120.400 -0.140 0.000 2.472 126 D HA 0.098 4.738 4.640 0.000 0.000 0.234 126 D C 0.797 177.122 176.300 0.042 0.000 1.088 126 D CA -0.076 53.936 54.000 0.019 0.000 0.882 126 D CB 0.974 41.805 40.800 0.052 0.000 1.037 126 D HN 0.221 nan 8.370 nan 0.000 0.520 127 E N 1.413 121.644 120.200 0.052 0.000 2.160 127 E HA -0.176 4.175 4.350 0.000 0.000 0.195 127 E C 0.710 177.312 176.600 0.002 0.000 0.991 127 E CA 0.863 57.267 56.400 0.007 0.000 0.810 127 E CB 0.399 30.100 29.700 0.002 0.000 0.742 127 E HN 0.461 nan 8.360 nan 0.000 0.466 128 D N 0.043 120.468 120.400 0.042 0.000 2.149 128 D HA -0.135 4.505 4.640 0.000 0.000 0.198 128 D C 1.997 178.313 176.300 0.027 0.000 0.990 128 D CA 0.731 54.755 54.000 0.039 0.000 0.839 128 D CB -0.187 40.660 40.800 0.078 0.000 0.948 128 D HN 0.039 nan 8.370 nan 0.000 0.460 129 V N 1.146 121.086 119.914 0.043 0.000 2.332 129 V HA -0.236 3.884 4.120 0.000 0.000 0.248 129 V C 2.509 178.617 176.094 0.024 0.000 1.055 129 V CA 1.168 63.494 62.300 0.043 0.000 1.038 129 V CB -0.422 31.433 31.823 0.055 0.000 0.651 129 V HN 0.194 nan 8.190 nan 0.000 0.450 130 I N -0.285 120.279 120.570 -0.009 0.000 2.208 130 I HA -0.264 3.907 4.170 0.000 0.000 0.245 130 I C 2.731 178.776 176.117 -0.119 0.000 1.097 130 I CA 1.361 62.608 61.300 -0.088 0.000 1.363 130 I CB -0.434 37.429 38.000 -0.227 0.000 1.051 130 I HN 0.322 nan 8.210 nan 0.000 0.413 131 Q N 0.187 119.928 119.800 -0.098 0.000 2.083 131 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 131 Q C 2.551 178.494 176.000 -0.094 0.000 0.969 131 Q CA 1.242 56.983 55.803 -0.104 0.000 0.838 131 Q CB -0.702 27.984 28.738 -0.086 0.000 0.900 131 Q HN 0.391 nan 8.270 nan 0.000 0.436 132 V N 1.154 121.028 119.914 -0.067 0.000 2.343 132 V HA -0.230 3.890 4.120 0.000 0.000 0.247 132 V C 2.256 178.391 176.094 0.069 0.000 1.051 132 V CA 1.952 64.238 62.300 -0.023 0.000 1.036 132 V CB -0.624 31.161 31.823 -0.064 0.000 0.654 132 V HN 0.287 nan 8.190 nan 0.000 0.451 133 S N -0.628 115.103 115.700 0.053 0.000 2.383 133 S HA -0.183 4.287 4.470 0.000 0.000 0.227 133 S C 1.960 176.593 174.600 0.056 0.000 1.026 133 S CA 1.236 59.487 58.200 0.085 0.000 0.981 133 S CB -0.253 63.020 63.200 0.121 0.000 0.818 133 S HN 0.577 nan 8.310 nan 0.000 0.472 134 K N 1.182 121.583 120.400 0.002 0.000 2.097 134 K HA -0.105 4.215 4.320 0.000 0.000 0.206 134 K C 2.252 178.798 176.600 -0.090 0.000 1.049 134 K CA 1.202 57.472 56.287 -0.027 0.000 0.933 134 K CB -0.095 32.356 32.500 -0.081 0.000 0.717 134 K HN 0.261 nan 8.250 nan 0.000 0.442 135 K N -0.148 120.141 120.400 -0.186 0.000 2.044 135 K HA -0.058 4.262 4.320 0.000 0.000 0.204 135 K C 1.263 177.634 176.600 -0.382 0.000 1.049 135 K CA 1.216 57.264 56.287 -0.397 0.000 0.945 135 K CB 0.136 32.210 32.500 -0.710 0.000 0.724 135 K HN -0.016 nan 8.250 nan 0.000 0.440 136 F N 0.064 119.993 119.950 -0.035 0.000 2.720 136 F HA 0.277 4.804 4.527 0.000 0.000 0.301 136 F C 0.273 176.059 175.800 -0.024 0.000 1.103 136 F CA -0.134 57.848 58.000 -0.030 0.000 1.291 136 F CB 0.703 39.679 39.000 -0.041 0.000 1.086 136 F HN -0.143 nan 8.300 nan 0.000 0.592 137 L N 2.234 123.537 121.223 0.134 0.000 2.732 137 L HA 0.281 4.621 4.340 0.000 0.000 0.246 137 L C -1.641 175.268 176.870 0.064 0.000 1.407 137 L CA -1.079 53.813 54.840 0.087 0.000 0.861 137 L CB 0.628 42.736 42.059 0.080 0.000 1.161 137 L HN -0.208 nan 8.230 nan 0.000 0.510 138 P HA -0.111 nan 4.420 nan 0.000 0.220 138 P C 1.421 178.743 177.300 0.037 0.000 1.148 138 P CA 1.122 64.242 63.100 0.033 0.000 0.803 138 P CB 0.408 32.116 31.700 0.014 0.000 0.782 139 G N -0.735 108.088 108.800 0.038 0.000 2.572 139 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 139 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 139 G C 1.484 176.406 174.900 0.037 0.000 1.133 139 G CA 0.290 45.410 45.100 0.035 0.000 0.791 139 G HN 0.200 nan 8.290 nan 0.000 0.538 140 M N 0.387 120.013 119.600 0.044 0.000 2.412 140 M HA 0.234 4.714 4.480 0.000 0.000 0.263 140 M C 2.807 179.124 176.300 0.028 0.000 1.122 140 M CA 0.950 56.272 55.300 0.037 0.000 1.179 140 M CB 0.180 32.810 32.600 0.050 0.000 1.335 140 M HN 0.186 nan 8.290 nan 0.000 0.465 141 A N 0.268 123.135 122.820 0.078 0.000 2.209 141 A HA -0.039 4.281 4.320 0.000 0.000 0.212 141 A C 1.939 179.604 177.584 0.135 0.000 1.158 141 A CA 0.638 52.775 52.037 0.166 0.000 0.742 141 A CB -0.880 18.260 19.000 0.233 0.000 0.790 141 A HN 0.404 nan 8.150 nan 0.000 0.472 142 I N 0.364 120.968 120.570 0.057 0.000 2.502 142 I HA -0.208 3.962 4.170 0.000 0.000 0.258 142 I C 2.245 178.363 176.117 0.002 0.000 1.172 142 I CA 1.157 62.478 61.300 0.036 0.000 1.430 142 I CB -0.317 37.694 38.000 0.018 0.000 1.086 142 I HN 0.287 nan 8.210 nan 0.000 0.440 143 G N -0.585 108.170 108.800 -0.074 0.000 2.440 143 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 143 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 143 G C 1.376 176.179 174.900 -0.162 0.000 1.154 143 G CA 0.855 45.851 45.100 -0.173 0.000 0.767 143 G HN 0.451 nan 8.290 nan 0.000 0.552 144 Y N 1.726 122.026 120.300 -0.001 0.000 2.574 144 Y HA -0.025 4.526 4.550 0.000 0.000 0.294 144 Y C 2.948 178.847 175.900 -0.003 0.000 1.142 144 Y CA 0.886 58.984 58.100 -0.003 0.000 1.314 144 Y CB -0.015 38.441 38.460 -0.007 0.000 0.991 144 Y HN 0.321 nan 8.280 nan 0.000 0.555 145 S N -1.997 113.773 115.700 0.118 0.000 2.562 145 S HA 0.024 4.494 4.470 0.000 0.000 0.221 145 S C 1.041 175.668 174.600 0.045 0.000 0.975 145 S CA -0.060 58.183 58.200 0.071 0.000 0.918 145 S CB -0.324 62.905 63.200 0.049 0.000 0.772 145 S HN 0.200 nan 8.310 nan 0.000 0.531 146 S N 2.153 117.872 115.700 0.032 0.000 2.549 146 S HA 0.188 4.658 4.470 0.000 0.000 0.286 146 S C 1.373 175.991 174.600 0.030 0.000 1.314 146 S CA 0.079 58.290 58.200 0.019 0.000 1.062 146 S CB 0.680 63.880 63.200 -0.001 0.000 0.865 146 S HN 0.604 nan 8.310 nan 0.000 0.498 147 S N 4.080 119.794 115.700 0.024 0.000 2.489 147 S HA 0.024 4.494 4.470 0.000 0.000 0.228 147 S C 1.283 175.900 174.600 0.028 0.000 0.995 147 S CA 0.364 58.580 58.200 0.027 0.000 0.934 147 S CB -0.263 62.949 63.200 0.021 0.000 0.771 147 S HN 0.817 nan 8.310 nan 0.000 0.522 148 K N 0.360 120.775 120.400 0.024 0.000 2.365 148 K HA 0.192 4.512 4.320 0.000 0.000 0.199 148 K C 0.358 176.977 176.600 0.032 0.000 1.045 148 K CA 0.001 56.303 56.287 0.025 0.000 0.962 148 K CB -0.319 32.191 32.500 0.016 0.000 0.759 148 K HN 0.327 nan 8.250 nan 0.000 0.469 149 L N 1.711 122.955 121.223 0.035 0.000 2.455 149 L HA 0.019 4.359 4.340 0.000 0.000 0.272 149 L C -0.587 176.322 176.870 0.065 0.000 1.174 149 L CA 1.116 55.985 54.840 0.048 0.000 0.869 149 L CB 0.836 42.936 42.059 0.067 0.000 1.130 149 L HN -0.119 nan 8.230 nan 0.000 0.474 150 T N 6.845 121.443 114.554 0.073 0.000 2.842 150 T HA 0.361 4.711 4.350 0.000 0.000 0.308 150 T C -0.604 174.152 174.700 0.094 0.000 1.041 150 T CA -0.295 61.860 62.100 0.091 0.000 0.964 150 T CB 0.423 69.358 68.868 0.111 0.000 0.972 150 T HN 0.500 nan 8.240 nan 0.000 0.460 151 L N 5.037 126.317 121.223 0.095 0.000 2.281 151 L HA 0.409 4.749 4.340 0.000 0.000 0.285 151 L C -0.169 176.749 176.870 0.080 0.000 1.074 151 L CA 0.035 54.927 54.840 0.087 0.000 0.817 151 L CB 0.171 42.285 42.059 0.090 0.000 1.168 151 L HN 0.599 nan 8.230 nan 0.000 0.434 152 H N 3.798 122.818 119.070 -0.083 0.000 2.621 152 H HA 0.618 5.174 4.556 0.000 0.000 0.360 152 H C -1.341 173.907 175.328 -0.134 0.000 1.163 152 H CA -0.767 55.205 56.048 -0.127 0.000 1.194 152 H CB 2.137 31.720 29.762 -0.298 0.000 1.649 152 H HN 0.459 nan 8.280 nan 0.000 0.532 153 V N 2.222 121.964 119.914 -0.287 0.000 2.628 153 V HA 0.670 4.790 4.120 0.000 0.000 0.306 153 V C 0.453 176.500 176.094 -0.078 0.000 1.045 153 V CA 0.101 62.315 62.300 -0.144 0.000 0.905 153 V CB 1.293 33.047 31.823 -0.114 0.000 0.997 153 V HN 1.087 nan 8.190 nan 0.000 0.436 154 G N 2.987 111.767 108.800 -0.034 0.000 2.361 154 G HA2 0.158 4.118 3.960 0.000 0.000 0.331 154 G HA3 0.158 4.118 3.960 0.000 0.000 0.331 154 G C -1.441 173.465 174.900 0.011 0.000 1.324 154 G CA -0.600 44.516 45.100 0.027 0.000 0.984 154 G HN 0.831 nan 8.290 nan 0.000 0.586 155 D N 0.183 120.620 120.400 0.062 0.000 2.358 155 D HA 0.450 5.090 4.640 0.000 0.000 0.258 155 D C 1.677 178.087 176.300 0.183 0.000 1.223 155 D CA 1.130 55.176 54.000 0.076 0.000 0.886 155 D CB 0.821 41.689 40.800 0.112 0.000 1.120 155 D HN 0.879 nan 8.370 nan 0.000 0.482 156 G N 3.384 112.269 108.800 0.142 0.000 2.479 156 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 156 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 156 G C 1.187 176.314 174.900 0.379 0.000 1.115 156 G CA 0.273 45.520 45.100 0.245 0.000 0.757 156 G HN 0.579 nan 8.290 nan 0.000 0.560 157 F N 1.592 121.631 119.950 0.149 0.000 2.051 157 F HA -0.033 4.494 4.527 0.000 0.000 0.296 157 F C 2.635 178.556 175.800 0.201 0.000 1.122 157 F CA 1.847 59.962 58.000 0.193 0.000 1.201 157 F CB 0.073 39.113 39.000 0.067 0.000 0.978 157 F HN 0.101 nan 8.300 nan 0.000 0.472 158 E N -0.306 120.056 120.200 0.269 0.000 2.204 158 E HA -0.209 4.141 4.350 0.000 0.000 0.194 158 E C 2.111 178.781 176.600 0.115 0.000 0.989 158 E CA 0.897 57.380 56.400 0.138 0.000 0.824 158 E CB -0.860 28.965 29.700 0.208 0.000 0.756 158 E HN 0.515 nan 8.360 nan 0.000 0.477 159 F N 1.365 121.362 119.950 0.078 0.000 2.134 159 F HA -0.187 4.340 4.527 0.000 0.000 0.299 159 F C 2.363 178.174 175.800 0.019 0.000 1.097 159 F CA 1.232 59.269 58.000 0.062 0.000 1.264 159 F CB -0.157 38.893 39.000 0.083 0.000 1.001 159 F HN -0.055 nan 8.300 nan 0.000 0.479 160 M N 0.933 120.520 119.600 -0.021 0.000 2.202 160 M HA -0.203 4.277 4.480 0.000 0.000 0.262 160 M C 1.941 178.104 176.300 -0.228 0.000 1.063 160 M CA 1.744 56.967 55.300 -0.128 0.000 1.097 160 M CB -0.507 32.074 32.600 -0.031 0.000 1.382 160 M HN 0.032 nan 8.290 nan 0.000 0.413 161 K N -0.646 119.621 120.400 -0.222 0.000 2.211 161 K HA -0.173 4.148 4.320 0.000 0.000 0.204 161 K C 1.826 178.318 176.600 -0.180 0.000 1.047 161 K CA 1.409 57.585 56.287 -0.185 0.000 0.935 161 K CB -0.163 32.247 32.500 -0.151 0.000 0.728 161 K HN 0.555 nan 8.250 nan 0.000 0.452 162 Q N 0.243 119.885 119.800 -0.262 0.000 2.436 162 Q HA 0.009 4.349 4.340 0.000 0.000 0.209 162 Q C -0.210 175.643 176.000 -0.244 0.000 0.965 162 Q CA 0.423 56.074 55.803 -0.254 0.000 0.910 162 Q CB 0.173 28.702 28.738 -0.348 0.000 0.980 162 Q HN 0.267 nan 8.270 nan 0.000 0.491 163 N N 1.079 119.634 118.700 -0.242 0.000 2.321 163 N HA 0.244 4.984 4.740 0.000 0.000 0.299 163 N C -1.284 174.158 175.510 -0.112 0.000 1.048 163 N CA -0.222 52.724 53.050 -0.173 0.000 0.836 163 N CB 1.959 40.404 38.487 -0.071 0.000 1.269 163 N HN 0.010 nan 8.380 nan 0.000 0.486 164 Q N 1.148 120.877 119.800 -0.119 0.000 2.263 164 Q HA 0.143 4.483 4.340 0.000 0.000 0.266 164 Q C -1.547 174.392 176.000 -0.102 0.000 1.002 164 Q CA -0.325 55.426 55.803 -0.086 0.000 0.790 164 Q CB 1.044 29.737 28.738 -0.075 0.000 1.272 164 Q HN 0.597 nan 8.270 nan 0.000 0.435 165 D N 2.287 122.645 120.400 -0.069 0.000 2.746 165 D HA -0.233 4.407 4.640 0.000 0.000 0.236 165 D C -0.403 175.815 176.300 -0.138 0.000 1.129 165 D CA 1.317 55.276 54.000 -0.068 0.000 0.691 165 D CB -0.810 39.955 40.800 -0.058 0.000 1.077 165 D HN 0.617 nan 8.370 nan 0.000 0.432 166 A N -0.983 121.697 122.820 -0.234 0.000 2.070 166 A HA 0.417 4.737 4.320 0.000 0.000 0.202 166 A C 0.415 177.594 177.584 -0.674 0.000 1.277 166 A CA 0.139 51.851 52.037 -0.542 0.000 0.872 166 A CB 0.444 18.919 19.000 -0.876 0.000 0.933 166 A HN 0.143 nan 8.150 nan 0.000 0.475 167 F N 0.205 120.149 119.950 -0.010 0.000 2.508 167 F HA 0.402 4.929 4.527 0.000 0.000 0.325 167 F C 0.515 176.309 175.800 -0.011 0.000 1.090 167 F CA -1.170 56.822 58.000 -0.013 0.000 0.945 167 F CB 1.430 40.426 39.000 -0.006 0.000 1.156 167 F HN 0.015 nan 8.300 nan 0.000 0.463 168 D N 0.857 121.333 120.400 0.127 0.000 2.213 168 D HA 0.065 4.705 4.640 0.000 0.000 0.205 168 D C -0.027 176.284 176.300 0.020 0.000 0.961 168 D CA 1.320 55.319 54.000 -0.001 0.000 0.853 168 D CB 0.701 41.309 40.800 -0.320 0.000 0.967 168 D HN 0.084 nan 8.370 nan 0.000 0.496 169 V N 1.256 121.189 119.914 0.032 0.000 2.851 169 V HA 0.368 4.488 4.120 0.000 0.000 0.307 169 V C -0.648 175.427 176.094 -0.031 0.000 1.129 169 V CA -0.733 61.570 62.300 0.006 0.000 0.932 169 V CB 2.919 34.701 31.823 -0.068 0.000 1.024 169 V HN -0.118 nan 8.190 nan 0.000 0.426 170 I N 5.096 125.637 120.570 -0.049 0.000 2.447 170 I HA 0.554 4.724 4.170 0.000 0.000 0.287 170 I C -0.935 175.126 176.117 -0.094 0.000 1.023 170 I CA -0.382 60.846 61.300 -0.121 0.000 1.083 170 I CB 1.996 39.919 38.000 -0.129 0.000 1.245 170 I HN 0.424 nan 8.210 nan 0.000 0.434 171 I N 5.132 125.642 120.570 -0.101 0.000 2.406 171 I HA 0.305 4.475 4.170 0.000 0.000 0.290 171 I C -0.252 175.851 176.117 -0.023 0.000 0.999 171 I CA -0.297 60.962 61.300 -0.069 0.000 1.124 171 I CB 2.022 39.962 38.000 -0.099 0.000 1.289 171 I HN 0.474 nan 8.210 nan 0.000 0.441 172 T N 3.481 118.054 114.554 0.032 0.000 2.781 172 T HA 0.144 4.494 4.350 0.000 0.000 0.305 172 T C -0.392 174.371 174.700 0.104 0.000 1.001 172 T CA -0.337 61.816 62.100 0.088 0.000 0.950 172 T CB 0.423 69.392 68.868 0.170 0.000 0.955 172 T HN 0.417 nan 8.240 nan 0.000 0.471 173 D N 3.394 123.851 120.400 0.095 0.000 2.500 173 D HA 0.251 4.891 4.640 0.000 0.000 0.219 173 D C 0.226 176.594 176.300 0.112 0.000 1.137 173 D CA -0.382 53.716 54.000 0.164 0.000 0.946 173 D CB 0.216 41.107 40.800 0.151 0.000 1.022 173 D HN 0.462 nan 8.370 nan 0.000 0.518 174 S N 1.468 117.224 115.700 0.092 0.000 2.617 174 S HA 0.785 5.255 4.470 0.000 0.000 0.283 174 S C 0.574 175.167 174.600 -0.012 0.000 1.189 174 S CA -0.680 57.532 58.200 0.019 0.000 1.036 174 S CB 1.354 64.552 63.200 -0.002 0.000 1.014 174 S HN 0.409 nan 8.310 nan 0.000 0.522 188 S N -0.020 115.851 115.700 0.284 0.000 2.392 188 S HA -0.288 4.182 4.470 0.000 0.000 0.232 188 S C 1.892 176.782 174.600 0.483 0.000 1.041 188 S CA 1.931 60.379 58.200 0.414 0.000 1.026 188 S CB -0.363 63.082 63.200 0.408 0.000 0.845 188 S HN 0.401 nan 8.310 nan 0.000 0.465 189 Y N 0.778 121.365 120.300 0.478 0.000 2.193 189 Y HA -0.205 4.345 4.550 0.000 0.000 0.285 189 Y C 1.775 177.821 175.900 0.243 0.000 1.166 189 Y CA 1.897 60.206 58.100 0.349 0.000 1.181 189 Y CB -0.849 37.843 38.460 0.387 0.000 0.976 189 Y HN 0.424 nan 8.280 nan 0.000 0.520 190 Y N 0.192 120.658 120.300 0.277 0.000 2.242 190 Y HA -0.257 4.293 4.550 0.000 0.000 0.291 190 Y C 2.691 178.716 175.900 0.209 0.000 1.137 190 Y CA 1.705 59.966 58.100 0.268 0.000 1.181 190 Y CB -0.752 38.032 38.460 0.541 0.000 0.989 190 Y HN 0.346 nan 8.280 nan 0.000 0.527 191 Q N 0.722 120.712 119.800 0.317 0.000 2.084 191 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 191 Q C 1.679 177.698 176.000 0.032 0.000 0.978 191 Q CA 1.962 57.829 55.803 0.107 0.000 0.844 191 Q CB -0.956 27.845 28.738 0.106 0.000 0.898 191 Q HN 0.552 nan 8.270 nan 0.000 0.426 192 L N -0.504 120.721 121.223 0.003 0.000 2.017 192 L HA -0.132 4.208 4.340 0.000 0.000 0.208 192 L C 2.713 179.519 176.870 -0.106 0.000 1.073 192 L CA 1.554 56.340 54.840 -0.090 0.000 0.745 192 L CB -0.563 41.391 42.059 -0.176 0.000 0.894 192 L HN 0.326 nan 8.230 nan 0.000 0.432 193 M N -0.220 119.273 119.600 -0.178 0.000 2.080 193 M HA -0.267 4.213 4.480 0.000 0.000 0.260 193 M C 2.436 178.780 176.300 0.073 0.000 1.068 193 M CA 1.814 57.037 55.300 -0.129 0.000 1.109 193 M CB -0.482 31.948 32.600 -0.283 0.000 1.342 193 M HN 0.174 nan 8.290 nan 0.000 0.405 194 K N -0.077 120.423 120.400 0.168 0.000 2.063 194 K HA -0.148 4.172 4.320 0.000 0.000 0.208 194 K C 1.725 178.366 176.600 0.069 0.000 1.048 194 K CA 1.858 58.253 56.287 0.180 0.000 0.928 194 K CB -0.044 32.410 32.500 -0.077 0.000 0.713 194 K HN 0.254 nan 8.250 nan 0.000 0.442 195 T N 0.596 115.158 114.554 0.014 0.000 2.777 195 T HA -0.075 4.275 4.350 0.000 0.000 0.266 195 T C 1.839 176.544 174.700 0.009 0.000 1.040 195 T CA 1.241 63.337 62.100 -0.007 0.000 1.141 195 T CB -0.243 68.605 68.868 -0.033 0.000 0.868 195 T HN 0.411 nan 8.240 nan 0.000 0.444 196 A N 0.870 123.707 122.820 0.029 0.000 2.019 196 A HA 0.162 4.482 4.320 0.000 0.000 0.219 196 A C 1.099 178.773 177.584 0.150 0.000 1.164 196 A CA 0.692 52.782 52.037 0.087 0.000 0.644 196 A CB -0.654 18.427 19.000 0.136 0.000 0.805 196 A HN 0.453 nan 8.150 nan 0.000 0.449 197 L N 0.431 121.738 121.223 0.140 0.000 2.436 197 L HA 0.133 4.473 4.340 0.000 0.000 0.265 197 L C 0.599 177.523 176.870 0.091 0.000 1.168 197 L CA -0.522 54.411 54.840 0.155 0.000 0.815 197 L CB 0.587 42.755 42.059 0.181 0.000 1.109 197 L HN 0.251 nan 8.230 nan 0.000 0.462 198 K N 1.282 121.734 120.400 0.087 0.000 2.188 198 K HA -0.018 4.303 4.320 0.000 0.000 0.246 198 K C 1.010 177.656 176.600 0.076 0.000 1.026 198 K CA -0.270 56.053 56.287 0.058 0.000 0.871 198 K CB 0.432 32.969 32.500 0.062 0.000 1.042 198 K HN 0.559 nan 8.250 nan 0.000 0.509 199 E N 0.980 121.210 120.200 0.050 0.000 2.108 199 E HA -0.247 4.103 4.350 0.000 0.000 0.203 199 E C 0.507 177.138 176.600 0.053 0.000 1.022 199 E CA 2.087 58.512 56.400 0.041 0.000 0.823 199 E CB 0.025 29.738 29.700 0.022 0.000 0.744 199 E HN 0.537 nan 8.360 nan 0.000 0.456 200 D N -1.096 119.338 120.400 0.057 0.000 2.559 200 D HA 0.132 4.772 4.640 0.000 0.000 0.234 200 D C 0.382 176.730 176.300 0.080 0.000 1.226 200 D CA -0.178 53.836 54.000 0.023 0.000 0.830 200 D CB -0.069 40.700 40.800 -0.053 0.000 1.028 200 D HN 0.051 nan 8.370 nan 0.000 0.492 201 G N 0.253 109.152 108.800 0.164 0.000 2.614 201 G HA2 0.437 4.397 3.960 0.000 0.000 0.239 201 G HA3 0.437 4.397 3.960 0.000 0.000 0.239 201 G C 0.160 175.187 174.900 0.212 0.000 1.240 201 G CA -0.036 45.203 45.100 0.231 0.000 0.842 201 G HN 0.401 nan 8.290 nan 0.000 0.584 202 V N -0.017 120.043 119.914 0.244 0.000 3.001 202 V HA 0.902 5.022 4.120 0.000 0.000 0.314 202 V C -0.555 175.620 176.094 0.136 0.000 1.099 202 V CA -1.096 61.335 62.300 0.218 0.000 0.989 202 V CB 1.618 33.624 31.823 0.305 0.000 1.040 202 V HN 1.194 nan 8.190 nan 0.000 0.434 203 L N 1.547 122.817 121.223 0.079 0.000 2.393 203 L HA 1.000 5.340 4.340 0.000 0.000 0.260 203 L C -0.670 176.178 176.870 -0.037 0.000 1.002 203 L CA -0.533 54.301 54.840 -0.011 0.000 0.818 203 L CB 1.455 43.467 42.059 -0.078 0.000 1.369 203 L HN 0.997 nan 8.230 nan 0.000 0.412 204 C N 1.928 121.200 119.300 -0.047 0.000 2.397 204 C HA 0.861 5.321 4.460 0.000 0.000 0.325 204 C C -0.385 174.619 174.990 0.024 0.000 1.201 204 C CA -0.341 58.651 59.018 -0.044 0.000 1.377 204 C CB -0.053 27.621 27.740 -0.111 0.000 2.038 204 C HN 1.030 nan 8.230 nan 0.000 0.457 205 C N 4.404 123.769 119.300 0.109 0.000 2.493 205 C HA 0.495 4.955 4.460 0.000 0.000 0.326 205 C C 0.076 175.204 174.990 0.230 0.000 1.200 205 C CA -0.344 58.774 59.018 0.166 0.000 1.739 205 C CB 1.389 29.257 27.740 0.213 0.000 2.300 205 C HN 0.896 nan 8.230 nan 0.000 0.500 206 Q N 1.283 121.215 119.800 0.220 0.000 2.263 206 Q HA 0.372 4.713 4.340 0.000 0.000 0.289 206 Q C 0.408 176.466 176.000 0.097 0.000 1.061 206 Q CA 0.452 56.358 55.803 0.172 0.000 0.927 206 Q CB 0.557 29.403 28.738 0.180 0.000 1.154 206 Q HN 0.970 nan 8.270 nan 0.000 0.378 207 G N 3.265 112.057 108.800 -0.013 0.000 2.753 207 G HA2 0.304 4.264 3.960 0.000 0.000 0.285 207 G HA3 0.304 4.264 3.960 0.000 0.000 0.285 207 G C -0.814 174.116 174.900 0.051 0.000 1.344 207 G CA -0.547 44.600 45.100 0.079 0.000 1.050 207 G HN 0.635 nan 8.290 nan 0.000 0.532 208 E N -1.298 118.990 120.200 0.147 0.000 2.314 208 E HA 0.251 4.601 4.350 0.000 0.000 0.262 208 E C -0.275 176.430 176.600 0.176 0.000 1.093 208 E CA -0.496 55.977 56.400 0.123 0.000 0.908 208 E CB 1.854 31.623 29.700 0.116 0.000 1.091 208 E HN 0.412 nan 8.360 nan 0.000 0.425 209 C N 2.429 121.830 119.300 0.168 0.000 2.499 209 C HA 0.098 4.558 4.460 0.000 0.000 0.386 209 C C 1.850 176.953 174.990 0.189 0.000 1.293 209 C CA -0.284 58.845 59.018 0.185 0.000 1.884 209 C CB -0.802 27.025 27.740 0.146 0.000 2.509 209 C HN 0.706 nan 8.230 nan 0.000 0.566 210 Q N 2.878 122.778 119.800 0.166 0.000 2.291 210 Q HA -0.123 4.217 4.340 0.000 0.000 0.205 210 Q C 1.017 177.082 176.000 0.109 0.000 0.970 210 Q CA 1.536 57.347 55.803 0.013 0.000 0.876 210 Q CB -0.128 28.498 28.738 -0.187 0.000 0.935 210 Q HN 0.942 nan 8.270 nan 0.000 0.455 211 W N 0.518 121.902 121.300 0.139 0.000 3.047 211 W HA 0.241 4.901 4.660 -0.000 0.000 0.250 211 W C 1.447 177.950 176.519 -0.028 0.000 1.314 211 W CA 0.276 57.678 57.345 0.095 0.000 1.540 211 W CB 0.406 29.904 29.460 0.064 0.000 1.127 211 W HN 0.111 nan 8.180 nan 0.000 0.679 212 L N -2.417 118.893 121.223 0.144 0.000 2.624 212 L HA 0.166 4.506 4.340 0.000 0.000 0.222 212 L C 0.515 177.123 176.870 -0.436 0.000 1.046 212 L CA 0.516 55.293 54.840 -0.106 0.000 0.872 212 L CB 0.247 42.300 42.059 -0.011 0.000 1.190 212 L HN -0.103 nan 8.230 nan 0.000 0.487 213 H N -0.128 118.988 119.070 0.076 0.000 2.823 213 H HA 0.164 4.721 4.556 0.000 0.000 0.222 213 H C 0.672 175.996 175.328 -0.008 0.000 1.414 213 H CA -0.234 55.836 56.048 0.038 0.000 1.289 213 H CB 1.327 31.118 29.762 0.047 0.000 1.970 213 H HN 0.013 nan 8.280 nan 0.000 0.517 214 L N 1.828 123.075 121.223 0.040 0.000 2.093 214 L HA -0.116 4.225 4.340 0.000 0.000 0.208 214 L C 2.183 179.037 176.870 -0.025 0.000 1.085 214 L CA 1.970 56.795 54.840 -0.026 0.000 0.755 214 L CB -0.151 41.911 42.059 0.006 0.000 0.904 214 L HN 0.401 nan 8.230 nan 0.000 0.435 215 D N -0.576 119.832 120.400 0.014 0.000 2.149 215 D HA -0.278 4.362 4.640 0.000 0.000 0.198 215 D C 2.042 178.352 176.300 0.016 0.000 0.990 215 D CA 1.821 55.830 54.000 0.015 0.000 0.839 215 D CB -0.695 40.121 40.800 0.028 0.000 0.948 215 D HN 0.461 nan 8.370 nan 0.000 0.460 216 L N -0.161 121.088 121.223 0.042 0.000 2.179 216 L HA 0.048 4.388 4.340 0.000 0.000 0.208 216 L C 2.746 179.610 176.870 -0.010 0.000 1.096 216 L CA 0.364 55.216 54.840 0.020 0.000 0.779 216 L CB -0.215 41.858 42.059 0.023 0.000 0.922 216 L HN -0.034 nan 8.230 nan 0.000 0.443 217 I N 0.013 120.557 120.570 -0.044 0.000 2.252 217 I HA -0.296 3.874 4.170 0.000 0.000 0.245 217 I C 2.679 178.739 176.117 -0.096 0.000 1.102 217 I CA 1.283 62.511 61.300 -0.120 0.000 1.385 217 I CB -0.332 37.454 38.000 -0.356 0.000 1.064 217 I HN 0.233 nan 8.210 nan 0.000 0.414 218 K N 1.304 121.656 120.400 -0.081 0.000 2.032 218 K HA -0.219 4.101 4.320 0.000 0.000 0.209 218 K C 2.020 178.617 176.600 -0.005 0.000 1.048 218 K CA 1.682 57.942 56.287 -0.046 0.000 0.927 218 K CB -0.020 32.459 32.500 -0.035 0.000 0.712 218 K HN 0.321 nan 8.250 nan 0.000 0.441 219 E N 0.120 120.322 120.200 0.004 0.000 2.051 219 E HA -0.238 4.112 4.350 0.000 0.000 0.192 219 E C 2.009 178.641 176.600 0.054 0.000 0.991 219 E CA 1.509 57.925 56.400 0.027 0.000 0.799 219 E CB -0.136 29.570 29.700 0.010 0.000 0.748 219 E HN 0.266 nan 8.360 nan 0.000 0.449 220 M N 1.041 120.655 119.600 0.023 0.000 2.132 220 M HA -0.134 4.346 4.480 0.000 0.000 0.263 220 M C 2.116 178.452 176.300 0.059 0.000 1.065 220 M CA 1.535 56.849 55.300 0.023 0.000 1.122 220 M CB -0.157 32.430 32.600 -0.022 0.000 1.365 220 M HN -0.146 nan 8.290 nan 0.000 0.411 221 R N -0.508 120.017 120.500 0.043 0.000 2.083 221 R HA -0.212 4.129 4.340 0.000 0.000 0.237 221 R C 2.169 178.512 176.300 0.072 0.000 1.137 221 R CA 2.279 58.414 56.100 0.058 0.000 0.951 221 R CB -0.336 29.988 30.300 0.040 0.000 0.851 221 R HN 0.557 nan 8.270 nan 0.000 0.434 222 Q N -0.638 119.205 119.800 0.072 0.000 2.084 222 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 222 Q C 1.920 177.975 176.000 0.091 0.000 0.978 222 Q CA 1.939 57.786 55.803 0.072 0.000 0.844 222 Q CB -0.271 28.508 28.738 0.067 0.000 0.898 222 Q HN 0.326 nan 8.270 nan 0.000 0.426 223 F N 0.682 120.628 119.950 -0.007 0.000 2.069 223 F HA -0.308 4.219 4.527 0.000 0.000 0.298 223 F C 2.140 177.952 175.800 0.021 0.000 1.113 223 F CA 1.452 59.447 58.000 -0.008 0.000 1.214 223 F CB -0.553 38.424 39.000 -0.039 0.000 0.978 223 F HN 0.090 nan 8.300 nan 0.000 0.474 224 C N 0.295 119.595 119.300 0.000 0.000 2.413 224 C HA -0.211 4.249 4.460 0.000 0.000 0.277 224 C C 2.697 177.758 174.990 0.118 0.000 1.265 224 C CA 1.273 60.333 59.018 0.071 0.000 1.752 224 C CB -1.444 26.376 27.740 0.133 0.000 1.998 224 C HN 0.572 nan 8.230 nan 0.000 0.489 225 Q N -0.072 119.766 119.800 0.063 0.000 2.226 225 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 225 Q C 2.407 178.404 176.000 -0.005 0.000 0.975 225 Q CA 1.519 57.362 55.803 0.067 0.000 0.866 225 Q CB -0.221 28.552 28.738 0.058 0.000 0.915 225 Q HN 0.660 nan 8.270 nan 0.000 0.440 226 S N -0.365 115.273 115.700 -0.103 0.000 2.453 226 S HA 0.014 4.484 4.470 0.000 0.000 0.231 226 S C 1.557 176.018 174.600 -0.232 0.000 1.005 226 S CA 0.582 58.685 58.200 -0.161 0.000 0.949 226 S CB 0.176 63.250 63.200 -0.210 0.000 0.774 226 S HN 0.285 nan 8.310 nan 0.000 0.510 227 L N -0.885 120.150 121.223 -0.313 0.000 2.470 227 L HA 0.409 4.749 4.340 0.000 0.000 0.219 227 L C -0.556 175.981 176.870 -0.555 0.000 1.071 227 L CA 0.145 54.686 54.840 -0.497 0.000 0.850 227 L CB 0.280 41.900 42.059 -0.732 0.000 1.040 227 L HN 0.182 nan 8.230 nan 0.000 0.475 228 F N -0.619 119.309 119.950 -0.037 0.000 2.551 228 F HA 0.381 4.908 4.527 0.000 0.000 0.316 228 F C -1.621 174.195 175.800 0.026 0.000 1.089 228 F CA -1.890 56.123 58.000 0.022 0.000 0.915 228 F CB 0.994 40.042 39.000 0.080 0.000 1.186 228 F HN -0.301 nan 8.300 nan 0.000 0.456 229 P HA -0.010 nan 4.420 nan 0.000 0.225 229 P C -0.169 177.216 177.300 0.142 0.000 1.156 229 P CA 0.947 64.124 63.100 0.127 0.000 0.787 229 P CB 0.814 32.563 31.700 0.081 0.000 0.802 230 V N 1.518 121.552 119.914 0.199 0.000 2.525 230 V HA 0.358 4.478 4.120 0.000 0.000 0.299 230 V C -0.158 176.118 176.094 0.303 0.000 1.034 230 V CA -0.943 61.479 62.300 0.204 0.000 0.863 230 V CB 2.369 34.261 31.823 0.116 0.000 0.999 230 V HN -0.037 nan 8.190 nan 0.000 0.423 231 V N 1.894 121.971 119.914 0.270 0.000 2.760 231 V HA 1.087 5.208 4.120 0.000 0.000 0.309 231 V C -0.329 175.900 176.094 0.226 0.000 1.077 231 V CA -0.461 61.969 62.300 0.217 0.000 0.910 231 V CB 1.673 33.590 31.823 0.156 0.000 1.008 231 V HN 1.307 nan 8.190 nan 0.000 0.424 232 A N 3.727 126.636 122.820 0.149 0.000 2.556 232 A HA 0.893 5.213 4.320 0.000 0.000 0.294 232 A C -1.874 175.837 177.584 0.211 0.000 1.091 232 A CA -0.753 51.430 52.037 0.243 0.000 0.704 232 A CB 2.021 21.268 19.000 0.411 0.000 1.300 232 A HN 1.781 nan 8.150 nan 0.000 0.406 233 Y N 0.746 121.127 120.300 0.135 0.000 2.350 233 Y HA 0.672 5.222 4.550 0.000 0.000 0.338 233 Y C -0.115 175.734 175.900 -0.086 0.000 0.961 233 Y CA -0.123 57.993 58.100 0.027 0.000 1.100 233 Y CB 1.400 39.876 38.460 0.028 0.000 1.179 233 Y HN 1.104 nan 8.280 nan 0.000 0.454 234 A N 5.468 127.797 122.820 -0.819 0.000 2.435 234 A HA 0.839 5.159 4.320 0.000 0.000 0.296 234 A C -2.007 175.215 177.584 -0.605 0.000 1.147 234 A CA -0.601 50.927 52.037 -0.849 0.000 0.775 234 A CB 1.226 19.401 19.000 -1.375 0.000 1.340 234 A HN 0.988 nan 8.150 nan 0.000 0.427 235 Y N -1.911 118.150 120.300 -0.399 0.000 2.644 235 Y HA 0.708 5.258 4.550 0.000 0.000 0.338 235 Y C -0.447 175.501 175.900 0.079 0.000 1.119 235 Y CA -1.181 56.808 58.100 -0.185 0.000 1.060 235 Y CB 0.881 39.262 38.460 -0.131 0.000 1.294 235 Y HN 1.298 nan 8.280 nan 0.000 0.472 236 C N -0.051 119.290 119.300 0.069 0.000 3.171 236 C HA 0.905 5.365 4.460 0.000 0.000 0.308 236 C C -0.124 174.941 174.990 0.125 0.000 1.334 236 C CA -0.150 58.870 59.018 0.003 0.000 1.473 236 C CB 1.339 29.050 27.740 -0.049 0.000 1.866 236 C HN 1.218 nan 8.230 nan 0.000 0.465 237 T N -0.021 114.628 114.554 0.158 0.000 2.875 237 T HA 0.677 5.028 4.350 0.000 0.000 0.284 237 T C -0.620 174.096 174.700 0.026 0.000 0.995 237 T CA -0.388 61.814 62.100 0.170 0.000 1.060 237 T CB 1.113 70.119 68.868 0.229 0.000 0.967 237 T HN 1.568 nan 8.240 nan 0.000 0.476 238 I N 3.632 124.196 120.570 -0.010 0.000 2.654 238 I HA 0.319 4.490 4.170 0.000 0.000 0.282 238 I C -2.626 173.423 176.117 -0.114 0.000 1.258 238 I CA -2.327 58.889 61.300 -0.141 0.000 1.088 238 I CB 2.360 40.185 38.000 -0.291 0.000 1.316 238 I HN 0.373 nan 8.210 nan 0.000 0.448 239 P HA -0.141 nan 4.420 nan 0.000 0.217 239 P C 1.138 178.371 177.300 -0.110 0.000 1.148 239 P CA 1.767 64.852 63.100 -0.025 0.000 0.828 239 P CB 0.015 31.773 31.700 0.096 0.000 0.783 240 T N -6.208 108.228 114.554 -0.198 0.000 3.163 240 T HA 0.107 4.457 4.350 0.000 0.000 0.252 240 T C 0.167 174.762 174.700 -0.176 0.000 1.056 240 T CA -0.247 61.713 62.100 -0.234 0.000 0.947 240 T CB -0.668 68.021 68.868 -0.299 0.000 1.016 240 T HN -0.148 nan 8.240 nan 0.000 0.554 241 Y N 1.627 121.813 120.300 -0.190 0.000 2.376 241 Y HA 0.516 5.066 4.550 0.000 0.000 0.325 241 Y C -2.401 173.305 175.900 -0.324 0.000 1.199 241 Y CA -3.729 54.212 58.100 -0.266 0.000 1.206 241 Y CB 0.455 38.764 38.460 -0.252 0.000 1.229 241 Y HN -0.028 nan 8.280 nan 0.000 0.480 242 P HA -0.026 nan 4.420 nan 0.000 0.261 242 P C 0.268 177.418 177.300 -0.251 0.000 1.173 242 P CA 1.295 64.067 63.100 -0.547 0.000 0.760 242 P CB 0.432 31.419 31.700 -1.190 0.000 0.783 243 S N 1.918 117.502 115.700 -0.194 0.000 3.127 243 S HA -0.198 4.272 4.470 0.000 0.000 0.281 243 S C 1.216 175.742 174.600 -0.123 0.000 1.293 243 S CA 1.530 59.641 58.200 -0.148 0.000 1.156 243 S CB -2.036 61.111 63.200 -0.089 0.000 1.389 243 S HN 1.084 nan 8.310 nan 0.000 0.672 244 G N 0.386 109.141 108.800 -0.076 0.000 2.132 244 G HA2 -0.207 3.753 3.960 0.000 0.000 0.234 244 G HA3 -0.207 3.753 3.960 0.000 0.000 0.234 244 G C -0.380 174.545 174.900 0.043 0.000 0.989 244 G CA 1.030 46.111 45.100 -0.033 0.000 0.676 244 G HN 1.404 nan 8.290 nan 0.000 0.522 245 Q N -1.533 118.317 119.800 0.083 0.000 2.756 245 Q HA 0.812 5.152 4.340 0.000 0.000 0.295 245 Q C -1.446 174.646 176.000 0.154 0.000 0.903 245 Q CA -1.186 54.719 55.803 0.170 0.000 0.768 245 Q CB 1.653 30.573 28.738 0.302 0.000 1.472 245 Q HN 0.713 nan 8.270 nan 0.000 0.416 246 I N -0.227 120.422 120.570 0.132 0.000 3.006 246 I HA 0.744 4.914 4.170 0.000 0.000 0.306 246 I C -0.835 175.140 176.117 -0.236 0.000 1.250 246 I CA -0.820 60.464 61.300 -0.026 0.000 0.996 246 I CB 2.476 40.427 38.000 -0.082 0.000 1.261 246 I HN 0.892 nan 8.210 nan 0.000 0.442 247 G N 2.976 111.592 108.800 -0.308 0.000 2.509 247 G HA2 0.708 4.668 3.960 0.000 0.000 0.328 247 G HA3 0.708 4.668 3.960 0.000 0.000 0.328 247 G C -1.763 172.574 174.900 -0.938 0.000 1.194 247 G CA -0.345 44.426 45.100 -0.548 0.000 0.967 247 G HN 0.328 nan 8.290 nan 0.000 0.488 248 F N -0.180 119.537 119.950 -0.389 0.000 2.547 248 F HA 0.478 5.005 4.527 0.000 0.000 0.316 248 F C 0.130 175.824 175.800 -0.178 0.000 1.121 248 F CA -1.026 56.837 58.000 -0.228 0.000 0.911 248 F CB 2.435 41.254 39.000 -0.302 0.000 1.179 248 F HN -0.017 nan 8.300 nan 0.000 0.443 249 M N 4.565 124.261 119.600 0.161 0.000 2.144 249 M HA 0.436 4.916 4.480 0.000 0.000 0.356 249 M C -0.940 175.370 176.300 0.016 0.000 1.217 249 M CA -0.282 55.108 55.300 0.150 0.000 1.087 249 M CB 1.141 33.891 32.600 0.251 0.000 1.609 249 M HN 0.519 nan 8.290 nan 0.000 0.467 250 L N 3.199 124.326 121.223 -0.161 0.000 2.341 250 L HA 0.579 4.919 4.340 0.000 0.000 0.278 250 L C -0.965 175.663 176.870 -0.402 0.000 1.005 250 L CA -0.356 54.180 54.840 -0.507 0.000 0.818 250 L CB 2.086 43.447 42.059 -1.163 0.000 1.259 250 L HN 0.722 nan 8.230 nan 0.000 0.418 251 C N 1.278 120.447 119.300 -0.217 0.000 2.626 251 C HA 0.752 5.212 4.460 0.000 0.000 0.310 251 C C -0.058 174.966 174.990 0.057 0.000 1.191 251 C CA -0.749 58.135 59.018 -0.222 0.000 1.517 251 C CB 1.931 29.036 27.740 -1.058 0.000 2.102 251 C HN 0.770 nan 8.230 nan 0.000 0.479 252 S N 0.618 116.413 115.700 0.159 0.000 2.538 252 S HA 0.434 4.904 4.470 0.000 0.000 0.288 252 S C 0.263 175.016 174.600 0.254 0.000 1.108 252 S CA -0.583 57.716 58.200 0.164 0.000 0.971 252 S CB 0.948 64.135 63.200 -0.022 0.000 1.041 252 S HN 0.755 nan 8.310 nan 0.000 0.483 253 K N 1.847 122.405 120.400 0.263 0.000 2.459 253 K HA 0.108 4.428 4.320 0.000 0.000 0.193 253 K C 0.283 176.947 176.600 0.105 0.000 1.030 253 K CA 0.054 56.491 56.287 0.249 0.000 1.026 253 K CB -0.004 32.631 32.500 0.224 0.000 0.809 253 K HN 0.374 nan 8.250 nan 0.000 0.504 254 N N 1.944 120.668 118.700 0.039 0.000 2.420 254 N HA 0.061 4.801 4.740 0.000 0.000 0.249 254 N C -1.928 173.563 175.510 -0.033 0.000 1.033 254 N CA -2.259 50.776 53.050 -0.026 0.000 0.944 254 N CB 1.237 39.666 38.487 -0.097 0.000 1.113 254 N HN -0.124 nan 8.380 nan 0.000 0.502 255 P HA -0.016 nan 4.420 nan 0.000 0.230 255 P C 0.455 177.731 177.300 -0.041 0.000 1.158 255 P CA 0.655 63.748 63.100 -0.010 0.000 0.769 255 P CB 0.450 32.150 31.700 -0.001 0.000 0.807 256 S N -1.111 114.549 115.700 -0.067 0.000 2.527 256 S HA 0.019 4.489 4.470 0.000 0.000 0.222 256 S C 0.846 175.366 174.600 -0.134 0.000 0.985 256 S CA 0.325 58.474 58.200 -0.085 0.000 0.921 256 S CB -0.744 62.407 63.200 -0.082 0.000 0.772 256 S HN 0.235 nan 8.310 nan 0.000 0.529 257 T N 4.021 118.460 114.554 -0.191 0.000 2.908 257 T HA 0.013 4.364 4.350 0.000 0.000 0.301 257 T C 0.115 174.627 174.700 -0.313 0.000 1.019 257 T CA 0.182 62.086 62.100 -0.326 0.000 1.152 257 T CB 0.013 68.555 68.868 -0.544 0.000 0.966 257 T HN 0.127 nan 8.240 nan 0.000 0.540 258 N N 2.523 121.053 118.700 -0.283 0.000 2.707 258 N HA 0.230 4.970 4.740 0.000 0.000 0.235 258 N C 0.288 175.668 175.510 -0.216 0.000 1.028 258 N CA -0.877 52.051 53.050 -0.203 0.000 0.906 258 N CB -0.075 38.331 38.487 -0.136 0.000 1.131 258 N HN 0.369 nan 8.380 nan 0.000 0.509 259 F N 1.537 121.406 119.950 -0.135 0.000 2.216 259 F HA -0.101 4.426 4.527 0.000 0.000 0.300 259 F C 2.040 177.547 175.800 -0.488 0.000 1.085 259 F CA 1.101 58.999 58.000 -0.171 0.000 1.326 259 F CB 0.023 38.975 39.000 -0.080 0.000 1.027 259 F HN 0.509 nan 8.300 nan 0.000 0.497 260 Q N -0.349 119.140 119.800 -0.518 0.000 2.172 260 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 260 Q C 0.600 176.483 176.000 -0.195 0.000 0.964 260 Q CA 0.912 56.297 55.803 -0.696 0.000 0.855 260 Q CB -0.077 28.412 28.738 -0.415 0.000 0.918 260 Q HN 0.117 nan 8.270 nan 0.000 0.444 261 E N 1.406 121.517 120.200 -0.149 0.000 2.092 261 E HA 0.185 4.535 4.350 0.000 0.000 0.271 261 E C -2.551 173.933 176.600 -0.193 0.000 0.919 261 E CA -3.179 53.141 56.400 -0.133 0.000 0.760 261 E CB 0.820 30.462 29.700 -0.097 0.000 1.106 261 E HN -0.096 nan 8.360 nan 0.000 0.408 262 P HA -0.072 nan 4.420 nan 0.000 0.266 262 P C 0.695 177.901 177.300 -0.157 0.000 1.215 262 P CA 0.041 62.910 63.100 -0.385 0.000 0.763 262 P CB 1.498 32.887 31.700 -0.518 0.000 0.806 263 V N 3.453 123.310 119.914 -0.096 0.000 2.809 263 V HA -0.134 3.987 4.120 0.000 0.000 0.256 263 V C 1.000 177.079 176.094 -0.025 0.000 1.080 263 V CA 1.707 63.969 62.300 -0.063 0.000 1.102 263 V CB -0.470 31.309 31.823 -0.073 0.000 0.705 263 V HN 0.503 nan 8.190 nan 0.000 0.475 264 Q N 2.672 122.475 119.800 0.005 0.000 2.560 264 Q HA 0.340 4.680 4.340 0.000 0.000 0.238 264 Q C -2.495 173.526 176.000 0.036 0.000 1.079 264 Q CA -1.981 53.845 55.803 0.037 0.000 0.866 264 Q CB 1.127 29.920 28.738 0.092 0.000 1.153 264 Q HN 0.424 nan 8.270 nan 0.000 0.530 265 P HA 0.056 nan 4.420 nan 0.000 0.271 265 P C -0.583 176.737 177.300 0.034 0.000 1.218 265 P CA 0.065 63.167 63.100 0.003 0.000 0.780 265 P CB 1.070 32.757 31.700 -0.021 0.000 0.901 266 L N 2.233 123.489 121.223 0.055 0.000 2.309 266 L HA 0.358 4.698 4.340 0.000 0.000 0.282 266 L C 1.425 178.307 176.870 0.020 0.000 1.036 266 L CA -0.704 54.168 54.840 0.053 0.000 0.806 266 L CB 1.391 43.519 42.059 0.115 0.000 1.220 266 L HN 0.415 nan 8.230 nan 0.000 0.429 267 T N -1.592 112.966 114.554 0.008 0.000 2.788 267 T HA 0.033 4.383 4.350 0.000 0.000 0.287 267 T C 0.726 175.425 174.700 -0.001 0.000 1.007 267 T CA -0.462 61.637 62.100 -0.002 0.000 1.005 267 T CB 1.361 70.225 68.868 -0.006 0.000 1.012 267 T HN 0.577 nan 8.240 nan 0.000 0.530 268 Q N 0.951 120.746 119.800 -0.007 0.000 2.124 268 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 268 Q C 2.909 178.905 176.000 -0.008 0.000 0.977 268 Q CA 2.685 58.482 55.803 -0.009 0.000 0.850 268 Q CB -1.274 27.456 28.738 -0.014 0.000 0.901 268 Q HN 0.947 nan 8.270 nan 0.000 0.429 269 Q N 0.323 120.118 119.800 -0.009 0.000 2.135 269 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 269 Q C 1.953 177.946 176.000 -0.012 0.000 0.981 269 Q CA 1.981 57.777 55.803 -0.011 0.000 0.856 269 Q CB -0.804 27.927 28.738 -0.012 0.000 0.902 269 Q HN 0.755 nan 8.270 nan 0.000 0.425 270 Q N -0.592 119.201 119.800 -0.011 0.000 2.079 270 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 270 Q C 2.334 178.329 176.000 -0.007 0.000 0.974 270 Q CA 1.425 57.218 55.803 -0.017 0.000 0.840 270 Q CB -0.104 28.623 28.738 -0.018 0.000 0.898 270 Q HN 0.555 nan 8.270 nan 0.000 0.430 271 V N 0.979 120.901 119.914 0.013 0.000 2.295 271 V HA -0.298 3.822 4.120 0.000 0.000 0.246 271 V C 2.293 178.395 176.094 0.013 0.000 1.049 271 V CA 1.826 64.146 62.300 0.034 0.000 1.024 271 V CB -1.047 30.799 31.823 0.037 0.000 0.648 271 V HN 0.407 nan 8.190 nan 0.000 0.447 272 A N 0.809 123.628 122.820 -0.002 0.000 1.873 272 A HA -0.360 3.960 4.320 0.000 0.000 0.218 272 A C 2.212 179.787 177.584 -0.014 0.000 1.193 272 A CA 2.652 54.682 52.037 -0.011 0.000 0.629 272 A CB -0.701 18.291 19.000 -0.014 0.000 0.826 272 A HN 0.725 nan 8.150 nan 0.000 0.447 273 Q N -0.515 119.275 119.800 -0.017 0.000 2.167 273 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 273 Q C 1.747 177.733 176.000 -0.023 0.000 0.970 273 Q CA 2.082 57.873 55.803 -0.021 0.000 0.855 273 Q CB -0.561 28.162 28.738 -0.024 0.000 0.911 273 Q HN 0.630 nan 8.270 nan 0.000 0.438 274 M N 0.033 119.619 119.600 -0.023 0.000 2.630 274 M HA 0.005 4.485 4.480 0.000 0.000 0.254 274 M C -0.096 176.201 176.300 -0.005 0.000 1.092 274 M CA 0.809 56.096 55.300 -0.023 0.000 1.087 274 M CB 0.054 32.635 32.600 -0.031 0.000 1.453 274 M HN 0.301 nan 8.290 nan 0.000 0.509 275 Q N 0.110 119.906 119.800 -0.007 0.000 2.481 275 Q HA -0.179 4.162 4.340 0.000 0.000 0.272 275 Q C -0.648 175.349 176.000 -0.005 0.000 1.157 275 Q CA 0.481 56.275 55.803 -0.014 0.000 0.935 275 Q CB -2.716 26.010 28.738 -0.020 0.000 1.338 275 Q HN 0.554 nan 8.270 nan 0.000 0.494 276 L N 0.609 121.848 121.223 0.027 0.000 2.499 276 L HA -0.000 4.340 4.340 0.000 0.000 0.273 276 L C 1.539 178.426 176.870 0.029 0.000 1.195 276 L CA 0.753 55.639 54.840 0.076 0.000 0.882 276 L CB 0.184 42.331 42.059 0.148 0.000 1.133 276 L HN 0.106 nan 8.230 nan 0.000 0.483 277 K N 2.161 122.577 120.400 0.026 0.000 2.360 277 K HA 0.037 4.357 4.320 0.000 0.000 0.196 277 K C 0.506 177.213 176.600 0.177 0.000 1.049 277 K CA 0.293 56.503 56.287 -0.128 0.000 1.049 277 K CB 0.640 32.688 32.500 -0.753 0.000 0.881 277 K HN 0.575 nan 8.250 nan 0.000 0.542 278 Y N -0.954 119.507 120.300 0.267 0.000 2.846 278 Y HA 0.149 4.699 4.550 0.000 0.000 0.258 278 Y C -0.068 175.943 175.900 0.185 0.000 1.077 278 Y CA -0.660 57.621 58.100 0.302 0.000 1.270 278 Y CB 0.542 39.232 38.460 0.384 0.000 1.476 278 Y HN -0.106 nan 8.280 nan 0.000 0.460 279 Y N 3.766 124.264 120.300 0.331 0.000 2.346 279 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 279 Y C -0.481 175.478 175.900 0.098 0.000 1.178 279 Y CA 0.104 58.330 58.100 0.210 0.000 1.331 279 Y CB 0.336 38.904 38.460 0.181 0.000 1.253 279 Y HN 0.453 nan 8.280 nan 0.000 0.529 280 N N 0.173 118.550 118.700 -0.538 0.000 3.106 280 N HA 0.221 4.961 4.740 0.000 0.000 0.253 280 N C -0.547 174.562 175.510 -0.668 0.000 1.506 280 N CA -0.430 52.386 53.050 -0.390 0.000 0.876 280 N CB 0.890 39.289 38.487 -0.147 0.000 1.452 280 N HN 0.354 nan 8.380 nan 0.000 0.542 281 S N -0.716 114.802 115.700 -0.304 0.000 2.402 281 S HA -0.098 4.373 4.470 0.000 0.000 0.229 281 S C 0.595 175.120 174.600 -0.126 0.000 1.021 281 S CA 1.170 59.252 58.200 -0.196 0.000 0.974 281 S CB -0.463 62.687 63.200 -0.083 0.000 0.800 281 S HN 0.589 nan 8.310 nan 0.000 0.484 282 D N 1.209 121.539 120.400 -0.117 0.000 2.117 282 D HA -0.039 4.601 4.640 0.000 0.000 0.198 282 D C 2.045 178.309 176.300 -0.062 0.000 0.982 282 D CA 0.700 54.661 54.000 -0.066 0.000 0.828 282 D CB -0.453 40.309 40.800 -0.063 0.000 0.967 282 D HN 0.190 nan 8.370 nan 0.000 0.464 283 V N 1.337 121.162 119.914 -0.148 0.000 2.343 283 V HA -0.247 3.873 4.120 0.000 0.000 0.247 283 V C 2.422 178.487 176.094 -0.049 0.000 1.051 283 V CA 1.526 63.737 62.300 -0.147 0.000 1.036 283 V CB -0.597 31.079 31.823 -0.245 0.000 0.654 283 V HN 0.352 nan 8.190 nan 0.000 0.451 284 H N 1.182 120.132 119.070 -0.201 0.000 2.289 284 H HA -0.182 4.374 4.556 0.000 0.000 0.296 284 H C 2.564 178.046 175.328 0.257 0.000 1.091 284 H CA 2.427 58.513 56.048 0.063 0.000 1.274 284 H CB -0.012 29.783 29.762 0.054 0.000 1.364 284 H HN 0.372 nan 8.280 nan 0.000 0.490 285 R N -0.065 120.656 120.500 0.369 0.000 2.066 285 R HA -0.022 4.318 4.340 0.000 0.000 0.232 285 R C 2.621 179.101 176.300 0.300 0.000 1.131 285 R CA 1.077 57.365 56.100 0.314 0.000 0.955 285 R CB -0.311 30.068 30.300 0.133 0.000 0.851 285 R HN 0.303 nan 8.270 nan 0.000 0.432 286 A N 1.213 124.134 122.820 0.168 0.000 2.067 286 A HA 0.022 4.342 4.320 0.000 0.000 0.219 286 A C 2.250 179.895 177.584 0.102 0.000 1.158 286 A CA 1.272 53.380 52.037 0.119 0.000 0.661 286 A CB -0.362 18.664 19.000 0.044 0.000 0.801 286 A HN 0.376 nan 8.150 nan 0.000 0.452 287 A N -1.441 121.406 122.820 0.045 0.000 2.121 287 A HA 0.109 4.429 4.320 0.000 0.000 0.218 287 A C 1.567 179.041 177.584 -0.184 0.000 1.154 287 A CA 0.957 52.861 52.037 -0.221 0.000 0.679 287 A CB -0.657 18.156 19.000 -0.312 0.000 0.795 287 A HN 0.498 nan 8.150 nan 0.000 0.458 288 F N -0.915 119.087 119.950 0.087 0.000 2.776 288 F HA 0.156 4.683 4.527 0.000 0.000 0.300 288 F C 0.570 176.478 175.800 0.180 0.000 1.116 288 F CA 0.042 58.129 58.000 0.145 0.000 1.375 288 F CB 0.426 39.501 39.000 0.125 0.000 1.109 288 F HN -0.153 nan 8.300 nan 0.000 0.585 289 V N 3.949 124.060 119.914 0.328 0.000 2.356 289 V HA 0.107 4.227 4.120 0.000 0.000 0.258 289 V C 0.213 176.457 176.094 0.250 0.000 1.065 289 V CA -0.358 62.087 62.300 0.242 0.000 0.935 289 V CB -0.026 31.908 31.823 0.185 0.000 1.061 289 V HN 0.080 nan 8.190 nan 0.000 0.484 290 L N 7.371 128.675 121.223 0.134 0.000 2.343 290 L HA 0.517 4.857 4.340 0.000 0.000 0.275 290 L C -1.786 174.999 176.870 -0.141 0.000 1.056 290 L CA -1.955 52.868 54.840 -0.028 0.000 0.804 290 L CB 1.331 43.332 42.059 -0.096 0.000 1.203 290 L HN 0.381 nan 8.230 nan 0.000 0.440 291 P HA -0.081 nan 4.420 nan 0.000 0.267 291 P C 0.266 177.338 177.300 -0.380 0.000 1.201 291 P CA 0.029 62.940 63.100 -0.314 0.000 0.775 291 P CB 0.791 32.212 31.700 -0.464 0.000 0.854 292 E N 2.114 122.214 120.200 -0.166 0.000 2.097 292 E HA -0.233 4.117 4.350 0.000 0.000 0.196 292 E C 1.628 178.154 176.600 -0.123 0.000 1.000 292 E CA 1.778 58.120 56.400 -0.096 0.000 0.804 292 E CB -0.945 28.754 29.700 -0.001 0.000 0.740 292 E HN 0.571 nan 8.360 nan 0.000 0.454 293 F N -0.516 119.349 119.950 -0.141 0.000 2.171 293 F HA 0.040 4.567 4.527 0.000 0.000 0.300 293 F C 2.046 177.741 175.800 -0.174 0.000 1.090 293 F CA 1.196 59.097 58.000 -0.166 0.000 1.293 293 F CB -0.991 37.871 39.000 -0.230 0.000 1.013 293 F HN 0.083 nan 8.300 nan 0.000 0.486 294 A N 1.028 123.334 122.820 -0.858 0.000 1.935 294 A HA 0.006 4.326 4.320 0.000 0.000 0.214 294 A C 2.471 179.873 177.584 -0.304 0.000 1.178 294 A CA 0.862 52.542 52.037 -0.594 0.000 0.640 294 A CB -0.810 17.677 19.000 -0.854 0.000 0.825 294 A HN 0.415 nan 8.150 nan 0.000 0.447 295 R N 0.395 120.741 120.500 -0.257 0.000 2.094 295 R HA -0.220 4.120 4.340 0.000 0.000 0.239 295 R C 2.252 178.509 176.300 -0.072 0.000 1.137 295 R CA 2.186 58.218 56.100 -0.113 0.000 0.943 295 R CB -0.352 29.904 30.300 -0.074 0.000 0.850 295 R HN 0.551 nan 8.270 nan 0.000 0.433 296 K N -0.238 120.122 120.400 -0.067 0.000 2.032 296 K HA -0.141 4.179 4.320 0.000 0.000 0.209 296 K C 1.949 178.532 176.600 -0.028 0.000 1.048 296 K CA 1.653 57.923 56.287 -0.029 0.000 0.927 296 K CB -0.219 32.276 32.500 -0.009 0.000 0.712 296 K HN 0.267 nan 8.250 nan 0.000 0.441 297 A N 1.060 123.854 122.820 -0.042 0.000 1.969 297 A HA -0.068 4.252 4.320 0.000 0.000 0.218 297 A C 2.008 179.564 177.584 -0.048 0.000 1.169 297 A CA 1.174 53.189 52.037 -0.037 0.000 0.635 297 A CB -0.374 18.607 19.000 -0.032 0.000 0.810 297 A HN 0.346 nan 8.150 nan 0.000 0.445 298 L N -1.608 119.575 121.223 -0.066 0.000 2.446 298 L HA 0.044 4.384 4.340 0.000 0.000 0.219 298 L C 1.541 178.407 176.870 -0.008 0.000 1.116 298 L CA 0.892 55.704 54.840 -0.047 0.000 0.844 298 L CB -0.318 41.702 42.059 -0.065 0.000 0.970 298 L HN 0.390 nan 8.230 nan 0.000 0.457 299 N N -1.596 117.101 118.700 -0.006 0.000 2.503 299 N HA 0.031 4.771 4.740 0.000 0.000 0.210 299 N C 0.046 175.562 175.510 0.010 0.000 1.077 299 N CA -0.042 53.014 53.050 0.012 0.000 0.855 299 N CB 0.501 38.999 38.487 0.018 0.000 1.323 299 N HN 0.066 nan 8.380 nan 0.000 0.452 300 D N 0.000 120.402 120.400 0.003 0.000 6.856 300 D HA 0.000 4.640 4.640 0.000 0.000 0.175 300 D CA 0.000 54.003 54.000 0.005 0.000 0.868 300 D CB 0.000 40.802 40.800 0.003 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683