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 3mx4_1_G DATA FIRST_RESID 2 DATA SEQUENCE HNKKFDRSEH VYRNDSFLEL IKDAVRFFSG TPVHSLPPPE RFQGAGVYAL DATA SEQUENCE YYTGHYSLYD EYSRINRKAY NLPIYVGKAV PAGWRQSRIS DHETRAGSEL DATA SEQUENCE SNRIREHGRN IAKTSNLDLC DFSCRFVIFE ATGSDMISTV QAALIKIYKP DATA SEQUENCE LWNTVVDGFG NHTPGAGRFA QAKSDWDVIH PGREWAEKCT GVHSEPYFIE DATA SEQUENCE ERIKQYFS 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.344 175.328 0.027 0.000 0.993 2 H CA 0.000 56.066 56.048 0.031 0.000 1.023 2 H CB 0.000 29.780 29.762 0.030 0.000 1.292 3 N N -1.563 117.256 118.700 0.199 0.000 2.351 3 N HA 0.034 4.775 4.740 0.001 0.000 0.327 3 N C -1.076 174.385 175.510 -0.082 0.000 0.832 3 N CA 0.304 53.365 53.050 0.019 0.000 0.596 3 N CB 1.344 39.859 38.487 0.048 0.000 2.321 3 N HN 0.451 nan 8.380 nan 0.000 1.009 4 K N -0.625 119.721 120.400 -0.089 0.000 2.556 4 K HA 0.622 4.942 4.320 0.001 0.000 0.289 4 K C -0.955 175.643 176.600 -0.003 0.000 1.040 4 K CA -0.866 55.390 56.287 -0.050 0.000 0.894 4 K CB 0.448 32.947 32.500 -0.001 0.000 1.547 4 K HN -0.043 nan 8.250 nan 0.000 0.417 5 K N 0.766 121.181 120.400 0.025 0.000 2.455 5 K HA 0.136 4.456 4.320 0.001 0.000 0.269 5 K C -0.843 175.855 176.600 0.164 0.000 0.972 5 K CA 0.298 56.638 56.287 0.088 0.000 0.938 5 K CB -0.154 32.384 32.500 0.063 0.000 0.931 5 K HN 0.473 nan 8.250 nan 0.000 0.507 6 F N 1.705 121.694 119.950 0.065 0.000 2.420 6 F HA 0.485 5.013 4.527 0.001 0.000 0.342 6 F C -0.378 175.465 175.800 0.072 0.000 1.113 6 F CA -0.851 57.199 58.000 0.083 0.000 1.059 6 F CB 1.794 40.834 39.000 0.067 0.000 1.128 6 F HN 0.643 nan 8.300 nan 0.000 0.475 7 D N 5.447 125.646 120.400 -0.335 0.000 2.763 7 D HA 0.194 4.834 4.640 0.001 0.000 0.235 7 D C 0.546 176.673 176.300 -0.289 0.000 1.334 7 D CA -0.409 53.516 54.000 -0.125 0.000 0.950 7 D CB 1.411 42.193 40.800 -0.029 0.000 1.433 7 D HN 0.716 nan 8.370 nan 0.000 0.580 8 R N 1.765 122.210 120.500 -0.092 0.000 2.096 8 R HA -0.123 4.218 4.340 0.001 0.000 0.235 8 R C 1.708 178.038 176.300 0.050 0.000 1.127 8 R CA 1.835 57.918 56.100 -0.029 0.000 0.968 8 R CB 0.122 30.527 30.300 0.176 0.000 0.861 8 R HN 0.475 nan 8.270 nan 0.000 0.440 9 S N 0.036 115.762 115.700 0.043 0.000 2.419 9 S HA -0.123 4.348 4.470 0.001 0.000 0.233 9 S C 1.326 175.935 174.600 0.014 0.000 1.016 9 S CA 1.111 59.331 58.200 0.033 0.000 0.974 9 S CB -0.071 63.142 63.200 0.023 0.000 0.786 9 S HN 0.427 nan 8.310 nan 0.000 0.492 10 E N 0.132 120.325 120.200 -0.013 0.000 2.494 10 E HA 0.054 4.405 4.350 0.001 0.000 0.193 10 E C 0.925 177.402 176.600 -0.204 0.000 1.074 10 E CA 0.203 56.543 56.400 -0.101 0.000 0.867 10 E CB -0.017 29.589 29.700 -0.156 0.000 0.924 10 E HN 0.734 nan 8.360 nan 0.000 0.502 11 H N -1.031 117.994 119.070 -0.076 0.000 2.652 11 H HA 0.149 4.705 4.556 0.001 0.000 0.274 11 H C 0.157 175.484 175.328 -0.002 0.000 1.021 11 H CA -0.096 55.922 56.048 -0.051 0.000 1.187 11 H CB 0.965 30.680 29.762 -0.079 0.000 1.505 11 H HN -0.059 nan 8.280 nan 0.000 0.530 12 V N 2.321 122.294 119.914 0.098 0.000 2.555 12 V HA -0.072 4.048 4.120 0.001 0.000 0.286 12 V C -0.307 175.844 176.094 0.095 0.000 1.044 12 V CA -0.049 62.299 62.300 0.080 0.000 1.026 12 V CB 0.337 32.184 31.823 0.040 0.000 0.981 12 V HN 0.225 nan 8.190 nan 0.000 0.480 13 Y N 5.515 125.801 120.300 -0.024 0.000 2.330 13 Y HA 0.713 5.263 4.550 0.001 0.000 0.336 13 Y C 0.115 175.986 175.900 -0.047 0.000 1.036 13 Y CA -0.613 57.461 58.100 -0.043 0.000 1.125 13 Y CB 0.793 39.218 38.460 -0.058 0.000 1.194 13 Y HN 0.664 nan 8.280 nan 0.000 0.469 14 R N 4.039 124.115 120.500 -0.706 0.000 2.564 14 R HA 0.589 4.930 4.340 0.001 0.000 0.284 14 R C -2.039 173.849 176.300 -0.688 0.000 1.031 14 R CA -0.674 55.073 56.100 -0.588 0.000 0.904 14 R CB 1.002 31.157 30.300 -0.241 0.000 1.199 14 R HN 0.891 nan 8.270 nan 0.000 0.443 15 N N 0.328 118.709 118.700 -0.533 0.000 2.558 15 N HA 0.353 5.093 4.740 0.001 0.000 0.285 15 N C 0.540 176.027 175.510 -0.038 0.000 1.112 15 N CA 0.586 53.475 53.050 -0.269 0.000 0.857 15 N CB 1.794 40.148 38.487 -0.221 0.000 1.376 15 N HN 0.692 nan 8.380 nan 0.000 0.526 16 D N 1.577 121.979 120.400 0.002 0.000 2.310 16 D HA -0.074 4.566 4.640 0.001 0.000 0.212 16 D C 1.909 178.286 176.300 0.129 0.000 0.965 16 D CA 1.353 55.399 54.000 0.077 0.000 0.879 16 D CB -0.619 40.201 40.800 0.032 0.000 0.921 16 D HN 0.696 nan 8.370 nan 0.000 0.510 17 S N -0.323 115.446 115.700 0.116 0.000 2.441 17 S HA 0.050 4.520 4.470 0.001 0.000 0.242 17 S C 1.715 176.416 174.600 0.170 0.000 1.018 17 S CA 1.714 59.986 58.200 0.120 0.000 0.988 17 S CB -0.796 62.470 63.200 0.111 0.000 0.778 17 S HN 0.836 nan 8.310 nan 0.000 0.498 18 F N 1.076 121.044 119.950 0.030 0.000 2.317 18 F HA 0.234 4.761 4.527 0.001 0.000 0.293 18 F C 1.492 177.315 175.800 0.040 0.000 1.085 18 F CA 0.248 58.275 58.000 0.045 0.000 1.390 18 F CB -0.487 38.550 39.000 0.062 0.000 1.077 18 F HN 0.088 nan 8.300 nan 0.000 0.517 19 L N 0.887 121.804 121.223 -0.510 0.000 2.043 19 L HA -0.175 4.165 4.340 0.001 0.000 0.212 19 L C 2.483 179.167 176.870 -0.309 0.000 1.075 19 L CA 1.931 56.415 54.840 -0.593 0.000 0.752 19 L CB -1.494 40.426 42.059 -0.232 0.000 0.891 19 L HN 0.126 nan 8.230 nan 0.000 0.432 20 E N 0.027 120.138 120.200 -0.148 0.000 2.051 20 E HA -0.174 4.176 4.350 0.001 0.000 0.192 20 E C 2.117 178.682 176.600 -0.058 0.000 0.991 20 E CA 1.046 57.402 56.400 -0.073 0.000 0.799 20 E CB -0.340 29.347 29.700 -0.022 0.000 0.748 20 E HN 0.134 nan 8.360 nan 0.000 0.449 21 L N 0.537 121.733 121.223 -0.046 0.000 2.021 21 L HA -0.234 4.106 4.340 0.001 0.000 0.215 21 L C 2.179 179.037 176.870 -0.020 0.000 1.074 21 L CA 1.486 56.324 54.840 -0.004 0.000 0.760 21 L CB -1.094 40.992 42.059 0.046 0.000 0.889 21 L HN 0.257 nan 8.230 nan 0.000 0.433 22 I N -0.671 119.819 120.570 -0.133 0.000 2.233 22 I HA -0.212 3.958 4.170 0.001 0.000 0.243 22 I C 2.367 178.455 176.117 -0.048 0.000 1.093 22 I CA 1.064 62.295 61.300 -0.115 0.000 1.380 22 I CB -1.143 36.681 38.000 -0.293 0.000 1.067 22 I HN 0.308 nan 8.210 nan 0.000 0.413 23 K N 0.424 120.779 120.400 -0.076 0.000 2.147 23 K HA -0.234 4.087 4.320 0.001 0.000 0.205 23 K C 1.754 178.373 176.600 0.032 0.000 1.049 23 K CA 1.657 57.929 56.287 -0.025 0.000 0.936 23 K CB -0.255 32.221 32.500 -0.039 0.000 0.722 23 K HN 0.270 nan 8.250 nan 0.000 0.446 24 D N 0.871 121.293 120.400 0.038 0.000 2.084 24 D HA -0.142 4.499 4.640 0.001 0.000 0.194 24 D C 1.805 178.190 176.300 0.141 0.000 0.990 24 D CA 1.612 55.657 54.000 0.076 0.000 0.826 24 D CB -0.023 40.808 40.800 0.051 0.000 0.971 24 D HN 0.156 nan 8.370 nan 0.000 0.453 25 A N -0.105 122.806 122.820 0.152 0.000 1.908 25 A HA -0.161 4.159 4.320 0.001 0.000 0.218 25 A C 2.562 180.329 177.584 0.305 0.000 1.181 25 A CA 1.893 54.081 52.037 0.252 0.000 0.627 25 A CB -0.929 18.262 19.000 0.318 0.000 0.818 25 A HN 0.234 nan 8.150 nan 0.000 0.445 26 V N -0.250 119.787 119.914 0.204 0.000 2.427 26 V HA -0.220 3.901 4.120 0.001 0.000 0.248 26 V C 2.623 178.858 176.094 0.235 0.000 1.051 26 V CA 2.121 64.535 62.300 0.190 0.000 1.048 26 V CB -0.784 31.087 31.823 0.081 0.000 0.666 26 V HN 0.607 nan 8.190 nan 0.000 0.456 27 R N -0.805 119.806 120.500 0.185 0.000 2.073 27 R HA -0.204 4.137 4.340 0.001 0.000 0.234 27 R C 2.297 178.705 176.300 0.180 0.000 1.134 27 R CA 2.159 58.352 56.100 0.154 0.000 0.952 27 R CB -0.393 29.980 30.300 0.121 0.000 0.850 27 R HN 0.493 nan 8.270 nan 0.000 0.433 28 F N 0.617 120.620 119.950 0.088 0.000 2.051 28 F HA -0.224 4.304 4.527 0.001 0.000 0.296 28 F C 1.915 177.752 175.800 0.063 0.000 1.122 28 F CA 1.569 59.596 58.000 0.046 0.000 1.201 28 F CB -0.919 38.087 39.000 0.010 0.000 0.978 28 F HN 0.001 nan 8.300 nan 0.000 0.472 29 F N 1.353 121.302 119.950 -0.001 0.000 2.067 29 F HA -0.439 4.088 4.527 0.001 0.000 0.295 29 F C 2.697 178.428 175.800 -0.116 0.000 1.142 29 F CA 2.842 60.808 58.000 -0.057 0.000 1.230 29 F CB -1.130 37.943 39.000 0.123 0.000 0.941 29 F HN 0.039 nan 8.300 nan 0.000 0.518 30 S N -0.349 115.527 115.700 0.294 0.000 2.409 30 S HA -0.266 4.205 4.470 0.001 0.000 0.237 30 S C 1.854 176.406 174.600 -0.081 0.000 1.060 30 S CA 1.346 59.641 58.200 0.158 0.000 1.052 30 S CB -1.312 62.006 63.200 0.196 0.000 0.871 30 S HN 0.685 nan 8.310 nan 0.000 0.465 31 G N 1.514 110.201 108.800 -0.188 0.000 3.371 31 G HA2 0.288 4.249 3.960 0.001 0.000 0.248 31 G HA3 0.288 4.249 3.960 0.001 0.000 0.248 31 G C 0.325 174.983 174.900 -0.403 0.000 1.161 31 G CA 0.157 45.106 45.100 -0.252 0.000 0.796 31 G HN 0.565 nan 8.290 nan 0.000 0.539 32 T N -0.891 113.339 114.554 -0.540 0.000 2.928 32 T HA 0.601 4.952 4.350 0.001 0.000 0.284 32 T C -2.774 171.617 174.700 -0.515 0.000 1.008 32 T CA -2.012 59.719 62.100 -0.614 0.000 1.057 32 T CB 2.198 70.592 68.868 -0.790 0.000 1.018 32 T HN -0.130 nan 8.240 nan 0.000 0.493 33 P HA 0.307 nan 4.420 nan 0.000 0.269 33 P C -0.641 176.291 177.300 -0.615 0.000 1.209 33 P CA -0.519 62.285 63.100 -0.493 0.000 0.776 33 P CB 0.362 31.770 31.700 -0.487 0.000 0.876 34 V N 3.445 123.022 119.914 -0.561 0.000 2.617 34 V HA 0.364 4.484 4.120 0.001 0.000 0.298 34 V C 0.220 175.982 176.094 -0.554 0.000 1.048 34 V CA -0.149 61.814 62.300 -0.562 0.000 0.964 34 V CB 0.668 32.063 31.823 -0.713 0.000 1.004 34 V HN 0.654 nan 8.190 nan 0.000 0.466 35 H N -0.048 118.928 119.070 -0.157 0.000 2.960 35 H HA 0.485 5.041 4.556 0.001 0.000 0.338 35 H C -0.100 175.232 175.328 0.008 0.000 1.261 35 H CA -0.604 55.421 56.048 -0.038 0.000 1.136 35 H CB 1.772 31.575 29.762 0.068 0.000 1.875 35 H HN 0.764 nan 8.280 nan 0.000 0.550 36 S N 0.847 116.680 115.700 0.222 0.000 2.584 36 S HA 0.173 4.644 4.470 0.001 0.000 0.270 36 S C -0.365 174.350 174.600 0.190 0.000 1.346 36 S CA -0.660 57.640 58.200 0.168 0.000 1.018 36 S CB 0.695 63.971 63.200 0.125 0.000 0.899 36 S HN 0.411 nan 8.310 nan 0.000 0.542 37 L N 3.053 124.396 121.223 0.199 0.000 2.280 37 L HA 0.620 4.961 4.340 0.001 0.000 0.287 37 L C -2.432 174.518 176.870 0.134 0.000 1.023 37 L CA -1.932 53.024 54.840 0.193 0.000 0.819 37 L CB 1.170 43.381 42.059 0.253 0.000 1.212 37 L HN 0.577 nan 8.230 nan 0.000 0.420 38 P HA 0.506 nan 4.420 nan 0.000 0.278 38 P C -2.885 174.461 177.300 0.076 0.000 1.266 38 P CA -1.966 61.173 63.100 0.065 0.000 0.807 38 P CB 0.133 31.835 31.700 0.004 0.000 1.094 39 P HA 0.136 nan 4.420 nan 0.000 0.272 39 P C -1.500 175.800 177.300 -0.001 0.000 1.230 39 P CA -1.184 61.951 63.100 0.057 0.000 0.788 39 P CB -0.755 31.044 31.700 0.165 0.000 0.949 40 P HA -0.124 nan 4.420 nan 0.000 0.223 40 P C -0.100 177.194 177.300 -0.010 0.000 1.144 40 P CA 1.579 64.650 63.100 -0.048 0.000 0.783 40 P CB 0.557 32.201 31.700 -0.092 0.000 0.771 41 E N -1.081 119.136 120.200 0.027 0.000 2.393 41 E HA 0.402 4.752 4.350 0.001 0.000 0.273 41 E C -0.114 176.565 176.600 0.132 0.000 0.918 41 E CA -0.988 55.453 56.400 0.069 0.000 0.773 41 E CB 2.255 32.004 29.700 0.082 0.000 1.275 41 E HN -0.064 nan 8.360 nan 0.000 0.451 42 R N 0.942 121.475 120.500 0.055 0.000 2.549 42 R HA 0.632 4.973 4.340 0.001 0.000 0.267 42 R C -0.527 175.829 176.300 0.094 0.000 1.045 42 R CA -0.430 55.629 56.100 -0.069 0.000 1.115 42 R CB 0.553 30.775 30.300 -0.129 0.000 1.121 42 R HN 0.461 nan 8.270 nan 0.000 0.543 43 F N -2.740 117.167 119.950 -0.072 0.000 2.746 43 F HA 0.272 4.799 4.527 0.001 0.000 0.311 43 F C -1.253 174.525 175.800 -0.037 0.000 1.135 43 F CA -1.348 56.630 58.000 -0.038 0.000 0.954 43 F CB 0.916 39.904 39.000 -0.020 0.000 1.276 43 F HN 0.286 nan 8.300 nan 0.000 0.440 44 Q N 1.332 121.247 119.800 0.192 0.000 2.306 44 Q HA 0.704 5.044 4.340 0.001 0.000 0.241 44 Q C 0.068 176.198 176.000 0.216 0.000 0.948 44 Q CA -0.187 55.684 55.803 0.114 0.000 0.886 44 Q CB 1.679 30.469 28.738 0.087 0.000 1.227 44 Q HN 1.335 nan 8.270 nan 0.000 0.457 45 G N -0.500 108.387 108.800 0.144 0.000 2.375 45 G HA2 0.302 4.262 3.960 0.001 0.000 0.663 45 G HA3 0.302 4.262 3.960 0.001 0.000 0.663 45 G C -1.602 173.407 174.900 0.183 0.000 1.391 45 G CA -0.530 44.686 45.100 0.193 0.000 0.949 45 G HN 0.717 nan 8.290 nan 0.000 0.646 46 A N -0.560 122.385 122.820 0.209 0.000 2.269 46 A HA 1.212 5.532 4.320 0.001 0.000 0.327 46 A C 0.903 178.697 177.584 0.350 0.000 1.112 46 A CA 0.561 52.728 52.037 0.217 0.000 0.865 46 A CB 1.533 20.636 19.000 0.170 0.000 1.227 46 A HN 2.853 nan 8.150 nan 0.000 0.498 47 G N -1.777 107.245 108.800 0.371 0.000 2.367 47 G HA2 0.493 4.453 3.960 0.001 0.000 0.272 47 G HA3 0.493 4.453 3.960 0.001 0.000 0.272 47 G C -1.676 173.531 174.900 0.511 0.000 1.271 47 G CA 0.141 45.590 45.100 0.581 0.000 0.893 47 G HN 1.341 nan 8.290 nan 0.000 0.485 48 V N 0.665 120.976 119.914 0.663 0.000 2.823 48 V HA 0.855 4.975 4.120 0.001 0.000 0.312 48 V C -0.773 175.773 176.094 0.754 0.000 1.072 48 V CA -0.576 62.044 62.300 0.533 0.000 0.937 48 V CB 1.403 33.458 31.823 0.387 0.000 1.013 48 V HN 1.212 nan 8.190 nan 0.000 0.430 49 Y N 1.264 121.829 120.300 0.441 0.000 2.597 49 Y HA 0.948 5.498 4.550 0.001 0.000 0.340 49 Y C -0.500 175.633 175.900 0.388 0.000 1.097 49 Y CA -1.239 57.181 58.100 0.533 0.000 1.037 49 Y CB 1.804 40.544 38.460 0.468 0.000 1.305 49 Y HN 0.755 nan 8.280 nan 0.000 0.463 50 A N 2.425 125.554 122.820 0.514 0.000 2.386 50 A HA 0.797 5.118 4.320 0.001 0.000 0.311 50 A C -2.127 175.501 177.584 0.073 0.000 1.068 50 A CA -0.735 51.383 52.037 0.136 0.000 0.743 50 A CB 1.488 20.590 19.000 0.169 0.000 1.258 50 A HN 0.581 nan 8.150 nan 0.000 0.429 51 L N 1.608 122.763 121.223 -0.113 0.000 2.329 51 L HA 0.615 4.956 4.340 0.001 0.000 0.279 51 L C -1.140 175.465 176.870 -0.441 0.000 1.014 51 L CA -0.524 54.307 54.840 -0.015 0.000 0.814 51 L CB 1.002 43.194 42.059 0.221 0.000 1.257 51 L HN 0.648 nan 8.230 nan 0.000 0.424 52 Y N 2.154 122.485 120.300 0.052 0.000 2.376 52 Y HA 0.445 4.995 4.550 0.001 0.000 0.340 52 Y C -0.734 175.076 175.900 -0.148 0.000 0.965 52 Y CA -0.723 57.344 58.100 -0.056 0.000 1.078 52 Y CB 1.715 40.235 38.460 0.100 0.000 1.193 52 Y HN 0.413 nan 8.280 nan 0.000 0.452 53 Y N 2.267 122.295 120.300 -0.454 0.000 2.330 53 Y HA 0.386 4.936 4.550 0.001 0.000 0.336 53 Y C 0.741 176.460 175.900 -0.301 0.000 1.036 53 Y CA -1.065 56.616 58.100 -0.699 0.000 1.125 53 Y CB 1.558 39.465 38.460 -0.922 0.000 1.194 53 Y HN 0.722 nan 8.280 nan 0.000 0.469 54 T N 1.117 115.243 114.554 -0.713 0.000 3.200 54 T HA 0.430 4.781 4.350 0.001 0.000 0.284 54 T C 0.629 174.803 174.700 -0.876 0.000 1.009 54 T CA 0.036 61.801 62.100 -0.558 0.000 0.907 54 T CB -0.270 68.424 68.868 -0.290 0.000 1.120 54 T HN 0.718 nan 8.240 nan 0.000 0.534 55 G N 0.203 108.025 108.800 -1.630 0.000 2.543 55 G HA2 0.440 4.401 3.960 0.001 0.000 0.267 55 G HA3 0.440 4.401 3.960 0.001 0.000 0.267 55 G C -0.009 174.443 174.900 -0.746 0.000 1.406 55 G CA -0.617 43.793 45.100 -1.150 0.000 1.048 55 G HN 0.515 nan 8.290 nan 0.000 0.548 56 H N -1.404 117.720 119.070 0.090 0.000 2.767 56 H HA 0.108 4.664 4.556 0.001 0.000 0.260 56 H C -0.621 174.863 175.328 0.259 0.000 1.172 56 H CA -0.739 55.406 56.048 0.162 0.000 1.048 56 H CB 0.143 29.943 29.762 0.063 0.000 1.697 56 H HN 0.401 nan 8.280 nan 0.000 0.606 57 Y N 3.570 124.100 120.300 0.383 0.000 2.721 57 Y HA -0.119 4.431 4.550 0.001 0.000 0.329 57 Y C 1.680 177.655 175.900 0.125 0.000 1.211 57 Y CA 0.016 58.250 58.100 0.223 0.000 1.512 57 Y CB 0.886 39.458 38.460 0.186 0.000 1.249 57 Y HN 0.136 nan 8.280 nan 0.000 0.549 58 S N 4.875 120.233 115.700 -0.569 0.000 2.374 58 S HA -0.277 4.194 4.470 0.001 0.000 0.227 58 S C 1.731 176.104 174.600 -0.379 0.000 1.037 58 S CA 1.889 59.857 58.200 -0.387 0.000 1.024 58 S CB -0.697 62.286 63.200 -0.361 0.000 0.861 58 S HN 0.806 nan 8.310 nan 0.000 0.456 59 L N -1.091 119.735 121.223 -0.661 0.000 2.291 59 L HA 0.035 4.375 4.340 0.001 0.000 0.214 59 L C 1.633 178.578 176.870 0.126 0.000 1.120 59 L CA 0.926 55.607 54.840 -0.265 0.000 0.799 59 L CB -0.470 41.406 42.059 -0.305 0.000 0.925 59 L HN 0.326 nan 8.230 nan 0.000 0.446 60 Y N -1.771 118.604 120.300 0.124 0.000 2.507 60 Y HA 0.069 4.619 4.550 0.001 0.000 0.254 60 Y C 1.721 177.697 175.900 0.126 0.000 1.171 60 Y CA -1.014 57.238 58.100 0.253 0.000 1.238 60 Y CB -0.509 38.230 38.460 0.465 0.000 1.148 60 Y HN 0.100 nan 8.280 nan 0.000 0.525 61 D N 1.053 121.538 120.400 0.141 0.000 2.221 61 D HA -0.210 4.431 4.640 0.001 0.000 0.204 61 D C 1.969 178.245 176.300 -0.040 0.000 0.982 61 D CA 1.246 55.311 54.000 0.108 0.000 0.857 61 D CB 0.302 41.133 40.800 0.051 0.000 0.934 61 D HN 0.222 nan 8.370 nan 0.000 0.475 62 E N -1.106 118.906 120.200 -0.313 0.000 2.209 62 E HA -0.207 4.143 4.350 0.001 0.000 0.196 62 E C 1.435 177.872 176.600 -0.271 0.000 0.993 62 E CA 1.028 57.153 56.400 -0.459 0.000 0.819 62 E CB -0.396 28.656 29.700 -1.079 0.000 0.745 62 E HN 0.482 nan 8.360 nan 0.000 0.477 63 Y N 0.142 120.412 120.300 -0.050 0.000 2.274 63 Y HA -0.163 4.387 4.550 0.001 0.000 0.290 63 Y C 2.685 178.551 175.900 -0.056 0.000 1.145 63 Y CA 1.339 59.464 58.100 0.041 0.000 1.203 63 Y CB -0.809 37.752 38.460 0.168 0.000 0.984 63 Y HN 0.182 nan 8.280 nan 0.000 0.533 64 S N 0.077 115.794 115.700 0.027 0.000 2.419 64 S HA -0.208 4.262 4.470 0.001 0.000 0.233 64 S C 2.073 176.654 174.600 -0.032 0.000 1.016 64 S CA 1.191 59.334 58.200 -0.096 0.000 0.974 64 S CB -0.273 62.819 63.200 -0.180 0.000 0.786 64 S HN 0.539 nan 8.310 nan 0.000 0.492 65 R N 0.748 121.241 120.500 -0.013 0.000 2.064 65 R HA 0.274 4.615 4.340 0.001 0.000 0.221 65 R C 2.260 178.550 176.300 -0.017 0.000 1.136 65 R CA 0.962 57.051 56.100 -0.019 0.000 0.980 65 R CB -0.364 29.916 30.300 -0.033 0.000 0.876 65 R HN 0.467 nan 8.270 nan 0.000 0.437 66 I N 1.325 121.900 120.570 0.008 0.000 2.286 66 I HA -0.244 3.927 4.170 0.001 0.000 0.248 66 I C 0.888 177.020 176.117 0.025 0.000 1.115 66 I CA 1.535 62.861 61.300 0.044 0.000 1.392 66 I CB -0.198 37.870 38.000 0.115 0.000 1.065 66 I HN 0.295 nan 8.210 nan 0.000 0.418 67 N N -0.131 118.572 118.700 0.004 0.000 2.279 67 N HA 0.041 4.781 4.740 0.001 0.000 0.226 67 N C 1.475 176.848 175.510 -0.230 0.000 1.126 67 N CA -0.276 52.709 53.050 -0.109 0.000 0.846 67 N CB 0.358 38.810 38.487 -0.057 0.000 1.050 67 N HN 0.103 nan 8.380 nan 0.000 0.502 68 R N 1.436 121.848 120.500 -0.147 0.000 2.073 68 R HA 0.003 4.344 4.340 0.001 0.000 0.234 68 R C 1.497 177.682 176.300 -0.191 0.000 1.134 68 R CA 1.674 57.685 56.100 -0.148 0.000 0.952 68 R CB 0.121 30.372 30.300 -0.081 0.000 0.850 68 R HN -0.100 nan 8.270 nan 0.000 0.433 69 K N -0.932 119.367 120.400 -0.168 0.000 2.284 69 K HA 0.367 4.688 4.320 0.001 0.000 0.198 69 K C -0.137 176.338 176.600 -0.209 0.000 1.048 69 K CA 0.886 57.080 56.287 -0.154 0.000 0.987 69 K CB 0.826 33.269 32.500 -0.095 0.000 0.800 69 K HN 0.262 nan 8.250 nan 0.000 0.486 70 A N -0.287 122.373 122.820 -0.267 0.000 2.609 70 A HA 0.575 4.895 4.320 0.001 0.000 0.291 70 A C -1.641 175.695 177.584 -0.414 0.000 1.096 70 A CA -0.691 51.170 52.037 -0.293 0.000 0.684 70 A CB 0.421 19.342 19.000 -0.132 0.000 1.282 70 A HN 0.076 nan 8.150 nan 0.000 0.412 71 Y N 2.360 122.502 120.300 -0.263 0.000 2.632 71 Y HA 0.166 4.717 4.550 0.001 0.000 0.336 71 Y C 1.268 176.969 175.900 -0.332 0.000 1.237 71 Y CA -0.321 57.496 58.100 -0.473 0.000 1.595 71 Y CB 0.138 38.044 38.460 -0.924 0.000 1.508 71 Y HN 0.678 nan 8.280 nan 0.000 0.480 72 N N 1.215 119.917 118.700 0.004 0.000 2.278 72 N HA 0.005 4.745 4.740 0.001 0.000 0.181 72 N C -0.262 175.382 175.510 0.223 0.000 1.023 72 N CA 0.541 53.666 53.050 0.126 0.000 0.862 72 N CB 0.307 38.862 38.487 0.113 0.000 1.003 72 N HN 0.310 nan 8.380 nan 0.000 0.431 73 L N 3.280 124.677 121.223 0.290 0.000 2.316 73 L HA 0.494 4.834 4.340 0.001 0.000 0.280 73 L C -2.616 174.372 176.870 0.197 0.000 1.006 73 L CA -2.157 52.840 54.840 0.261 0.000 0.836 73 L CB 1.581 43.863 42.059 0.372 0.000 1.221 73 L HN -0.090 nan 8.230 nan 0.000 0.418 74 P HA 0.167 nan 4.420 nan 0.000 0.277 74 P C 0.626 177.715 177.300 -0.351 0.000 1.240 74 P CA -0.124 62.651 63.100 -0.542 0.000 0.798 74 P CB 1.553 32.828 31.700 -0.707 0.000 0.979 75 I N 1.027 121.273 120.570 -0.541 0.000 3.603 75 I HA 0.097 4.268 4.170 0.001 0.000 0.297 75 I C -0.463 175.412 176.117 -0.403 0.000 1.269 75 I CA 0.295 61.198 61.300 -0.661 0.000 1.361 75 I CB 0.208 37.456 38.000 -1.252 0.000 1.063 75 I HN 0.254 nan 8.210 nan 0.000 0.448 76 Y N -0.446 119.624 120.300 -0.383 0.000 2.424 76 Y HA 0.382 4.932 4.550 0.001 0.000 0.323 76 Y C -1.670 174.120 175.900 -0.184 0.000 1.174 76 Y CA -0.981 57.023 58.100 -0.159 0.000 1.060 76 Y CB 1.270 39.741 38.460 0.018 0.000 1.314 76 Y HN -0.347 nan 8.280 nan 0.000 0.439 77 V N 6.006 125.488 119.914 -0.721 0.000 2.378 77 V HA 0.832 4.952 4.120 0.001 0.000 0.288 77 V C 0.239 175.691 176.094 -1.070 0.000 1.016 77 V CA 0.031 61.914 62.300 -0.694 0.000 0.840 77 V CB 1.210 32.776 31.823 -0.429 0.000 0.994 77 V HN 0.978 nan 8.190 nan 0.000 0.431 78 G N 4.049 112.149 108.800 -1.166 0.000 2.644 78 G HA2 0.798 4.758 3.960 0.001 0.000 0.307 78 G HA3 0.798 4.758 3.960 0.001 0.000 0.307 78 G C -1.002 173.529 174.900 -0.615 0.000 1.250 78 G CA -0.857 43.657 45.100 -0.977 0.000 0.996 78 G HN 0.731 nan 8.290 nan 0.000 0.489 79 K N -1.544 118.754 120.400 -0.170 0.000 2.371 79 K HA 0.763 5.084 4.320 0.001 0.000 0.251 79 K C -1.059 175.649 176.600 0.181 0.000 0.934 79 K CA -0.950 55.348 56.287 0.018 0.000 0.798 79 K CB 2.668 35.103 32.500 -0.109 0.000 1.204 79 K HN 0.598 nan 8.250 nan 0.000 0.427 80 A N 2.909 125.858 122.820 0.214 0.000 2.536 80 A HA 0.401 4.721 4.320 0.001 0.000 0.329 80 A C -0.609 177.002 177.584 0.045 0.000 1.321 80 A CA -0.745 51.365 52.037 0.122 0.000 0.804 80 A CB 0.617 19.709 19.000 0.154 0.000 1.126 80 A HN 0.464 nan 8.150 nan 0.000 0.480 81 V N 3.822 123.693 119.914 -0.072 0.000 2.775 81 V HA 0.231 4.351 4.120 0.001 0.000 0.299 81 V C -1.728 174.375 176.094 0.015 0.000 1.062 81 V CA -1.062 61.185 62.300 -0.088 0.000 1.063 81 V CB 1.048 32.630 31.823 -0.402 0.000 0.994 81 V HN 0.748 nan 8.190 nan 0.000 0.483 82 P HA 0.162 nan 4.420 nan 0.000 0.270 82 P C -0.483 176.890 177.300 0.122 0.000 1.223 82 P CA -0.178 62.983 63.100 0.101 0.000 0.785 82 P CB 0.324 32.095 31.700 0.118 0.000 0.923 83 A N 1.081 123.954 122.820 0.089 0.000 2.483 83 A HA 0.429 4.749 4.320 0.001 0.000 0.238 83 A C 1.386 179.039 177.584 0.116 0.000 1.070 83 A CA 0.803 52.894 52.037 0.089 0.000 0.770 83 A CB -1.268 17.762 19.000 0.050 0.000 1.008 83 A HN 0.888 nan 8.150 nan 0.000 0.497 84 G N -0.276 108.598 108.800 0.124 0.000 2.184 84 G HA2 -0.249 3.711 3.960 0.001 0.000 0.206 84 G HA3 -0.249 3.711 3.960 0.001 0.000 0.206 84 G C 0.685 175.660 174.900 0.125 0.000 0.995 84 G CA 0.692 45.850 45.100 0.096 0.000 0.651 84 G HN 0.878 nan 8.290 nan 0.000 0.511 85 W N 0.838 122.135 121.300 -0.004 0.000 2.311 85 W HA -0.037 4.624 4.660 0.001 0.000 0.326 85 W C 2.743 179.255 176.519 -0.012 0.000 1.239 85 W CA 2.688 60.029 57.345 -0.008 0.000 1.258 85 W CB -0.279 29.177 29.460 -0.006 0.000 1.165 85 W HN 0.301 nan 8.180 nan 0.000 0.466 86 R N -0.584 120.026 120.500 0.184 0.000 2.075 86 R HA -0.140 4.200 4.340 0.001 0.000 0.232 86 R C 1.948 178.233 176.300 -0.025 0.000 1.126 86 R CA 1.920 58.054 56.100 0.057 0.000 0.963 86 R CB -0.213 30.150 30.300 0.104 0.000 0.858 86 R HN 0.310 nan 8.270 nan 0.000 0.435 87 Q N -1.719 118.078 119.800 -0.005 0.000 2.245 87 Q HA 0.107 4.447 4.340 0.001 0.000 0.250 87 Q C 0.094 176.079 176.000 -0.025 0.000 0.830 87 Q CA 0.224 56.016 55.803 -0.018 0.000 0.950 87 Q CB 1.531 30.268 28.738 -0.000 0.000 1.124 87 Q HN 0.197 nan 8.270 nan 0.000 0.502 88 S N 1.078 116.768 115.700 -0.017 0.000 3.581 88 S HA -0.184 4.286 4.470 0.001 0.000 0.354 88 S C -0.213 174.382 174.600 -0.008 0.000 1.059 88 S CA 0.273 58.462 58.200 -0.018 0.000 1.060 88 S CB -0.833 62.337 63.200 -0.049 0.000 0.908 88 S HN 0.342 nan 8.310 nan 0.000 0.475 89 R N 1.804 122.305 120.500 0.002 0.000 2.893 89 R HA 0.428 4.769 4.340 0.001 0.000 0.243 89 R C 0.405 176.708 176.300 0.006 0.000 1.481 89 R CA 0.498 56.599 56.100 0.001 0.000 1.250 89 R CB -0.126 30.175 30.300 0.001 0.000 1.213 89 R HN 0.580 nan 8.270 nan 0.000 0.609 90 I N -1.944 118.629 120.570 0.004 0.000 2.649 90 I HA 0.518 4.688 4.170 0.001 0.000 0.289 90 I C -0.989 175.131 176.117 0.005 0.000 1.222 90 I CA -0.450 60.856 61.300 0.009 0.000 1.046 90 I CB 2.297 40.307 38.000 0.018 0.000 1.272 90 I HN 0.225 nan 8.210 nan 0.000 0.425 91 S N 3.266 118.969 115.700 0.005 0.000 4.189 91 S HA 0.566 5.037 4.470 0.001 0.000 0.273 91 S C -0.088 174.513 174.600 0.003 0.000 1.014 91 S CA 0.496 58.699 58.200 0.005 0.000 1.236 91 S CB 0.216 63.421 63.200 0.009 0.000 1.789 91 S HN 0.933 nan 8.310 nan 0.000 0.553 92 D N -0.656 119.746 120.400 0.004 0.000 2.541 92 D HA 0.589 5.230 4.640 0.001 0.000 0.276 92 D C 1.140 177.442 176.300 0.003 0.000 1.190 92 D CA 0.574 54.575 54.000 0.002 0.000 1.095 92 D CB -1.040 39.761 40.800 0.002 0.000 1.173 92 D HN 0.724 nan 8.370 nan 0.000 0.604 93 H N -1.689 117.383 119.070 0.003 0.000 2.355 93 H HA 0.262 4.819 4.556 0.001 0.000 0.303 93 H C 1.243 176.575 175.328 0.005 0.000 1.061 93 H CA 1.346 57.396 56.048 0.004 0.000 1.368 93 H CB -0.048 29.715 29.762 0.003 0.000 1.412 93 H HN 0.493 nan 8.280 nan 0.000 0.523 94 E N 1.938 122.141 120.200 0.004 0.000 2.122 94 E HA 0.025 4.375 4.350 0.001 0.000 0.288 94 E C 0.484 177.087 176.600 0.006 0.000 1.260 94 E CA 0.124 56.527 56.400 0.005 0.000 1.344 94 E CB -0.343 29.359 29.700 0.003 0.000 1.337 94 E HN 0.620 nan 8.360 nan 0.000 0.484 95 T N 0.168 114.727 114.554 0.009 0.000 3.317 95 T HA 0.085 4.436 4.350 0.001 0.000 0.250 95 T C 0.787 175.495 174.700 0.013 0.000 1.106 95 T CA 0.125 62.231 62.100 0.010 0.000 0.986 95 T CB -0.481 68.394 68.868 0.012 0.000 1.010 95 T HN 0.352 nan 8.240 nan 0.000 0.560 96 R N 0.328 120.836 120.500 0.012 0.000 2.738 96 R HA 0.748 5.089 4.340 0.001 0.000 0.268 96 R C 1.111 177.420 176.300 0.016 0.000 1.062 96 R CA 0.146 56.256 56.100 0.016 0.000 1.158 96 R CB -1.195 29.113 30.300 0.015 0.000 1.046 96 R HN 1.586 nan 8.270 nan 0.000 0.493 97 A N 0.073 122.907 122.820 0.023 0.000 2.546 97 A HA 0.053 4.373 4.320 0.001 0.000 0.295 97 A C 0.964 178.556 177.584 0.014 0.000 1.455 97 A CA 0.738 52.789 52.037 0.023 0.000 0.730 97 A CB -1.784 17.226 19.000 0.017 0.000 1.111 97 A HN 2.420 nan 8.150 nan 0.000 0.411 98 G N -0.290 108.522 108.800 0.021 0.000 2.544 98 G HA2 0.483 4.443 3.960 0.001 0.000 0.242 98 G HA3 0.483 4.443 3.960 0.001 0.000 0.242 98 G C 0.609 175.504 174.900 -0.009 0.000 1.247 98 G CA 0.464 45.568 45.100 0.007 0.000 0.840 98 G HN 1.157 nan 8.290 nan 0.000 0.578 99 S N 0.398 116.066 115.700 -0.054 0.000 2.661 99 S HA 0.097 4.567 4.470 0.001 0.000 0.245 99 S C 1.664 176.176 174.600 -0.148 0.000 1.117 99 S CA -0.423 57.705 58.200 -0.121 0.000 1.091 99 S CB 0.258 63.355 63.200 -0.173 0.000 0.887 99 S HN 0.763 nan 8.310 nan 0.000 0.491 100 E N 0.859 121.016 120.200 -0.072 0.000 2.153 100 E HA -0.147 4.203 4.350 0.001 0.000 0.194 100 E C 1.754 178.293 176.600 -0.103 0.000 0.988 100 E CA 0.689 57.045 56.400 -0.073 0.000 0.811 100 E CB -0.420 29.267 29.700 -0.022 0.000 0.746 100 E HN 0.472 nan 8.360 nan 0.000 0.466 101 L N 1.417 122.595 121.223 -0.076 0.000 2.007 101 L HA -0.032 4.309 4.340 0.001 0.000 0.205 101 L C 2.641 179.306 176.870 -0.342 0.000 1.073 101 L CA 2.009 56.806 54.840 -0.073 0.000 0.744 101 L CB -1.004 41.154 42.059 0.166 0.000 0.898 101 L HN 0.137 nan 8.230 nan 0.000 0.435 102 S N -0.535 114.755 115.700 -0.683 0.000 2.374 102 S HA -0.248 4.222 4.470 0.001 0.000 0.227 102 S C 1.793 176.069 174.600 -0.539 0.000 1.037 102 S CA 2.107 59.707 58.200 -1.000 0.000 1.024 102 S CB -0.580 61.739 63.200 -1.469 0.000 0.861 102 S HN 0.693 nan 8.310 nan 0.000 0.456 103 N N 0.030 118.490 118.700 -0.400 0.000 2.171 103 N HA -0.004 4.736 4.740 0.001 0.000 0.184 103 N C 2.101 177.424 175.510 -0.311 0.000 1.021 103 N CA 0.794 53.662 53.050 -0.303 0.000 0.854 103 N CB -0.059 38.288 38.487 -0.232 0.000 0.994 103 N HN 0.253 nan 8.380 nan 0.000 0.426 104 R N 1.086 121.394 120.500 -0.319 0.000 2.091 104 R HA -0.081 4.259 4.340 0.001 0.000 0.238 104 R C 2.171 178.157 176.300 -0.523 0.000 1.136 104 R CA 0.941 56.800 56.100 -0.402 0.000 0.959 104 R CB -0.821 29.329 30.300 -0.250 0.000 0.856 104 R HN 0.359 nan 8.270 nan 0.000 0.437 105 I N 0.450 120.716 120.570 -0.508 0.000 2.179 105 I HA -0.276 3.895 4.170 0.001 0.000 0.242 105 I C 2.589 178.579 176.117 -0.213 0.000 1.088 105 I CA 1.431 62.504 61.300 -0.378 0.000 1.357 105 I CB -0.272 37.523 38.000 -0.340 0.000 1.051 105 I HN 0.100 nan 8.210 nan 0.000 0.409 106 R N 0.299 120.653 120.500 -0.243 0.000 2.120 106 R HA -0.185 4.155 4.340 0.001 0.000 0.234 106 R C 2.267 178.470 176.300 -0.162 0.000 1.123 106 R CA 1.274 57.273 56.100 -0.170 0.000 0.975 106 R CB -0.266 29.925 30.300 -0.182 0.000 0.866 106 R HN 0.419 nan 8.270 nan 0.000 0.446 107 E N -0.088 119.963 120.200 -0.247 0.000 2.106 107 E HA -0.198 4.153 4.350 0.001 0.000 0.192 107 E C 1.491 177.944 176.600 -0.245 0.000 0.984 107 E CA 1.011 57.252 56.400 -0.265 0.000 0.806 107 E CB 0.129 29.615 29.700 -0.356 0.000 0.750 107 E HN 0.454 nan 8.360 nan 0.000 0.458 108 H N -0.676 118.282 119.070 -0.186 0.000 2.389 108 H HA -0.022 4.534 4.556 0.001 0.000 0.299 108 H C 2.055 177.370 175.328 -0.022 0.000 1.081 108 H CA 1.270 57.198 56.048 -0.200 0.000 1.345 108 H CB -0.573 29.153 29.762 -0.059 0.000 1.393 108 H HN 0.326 nan 8.280 nan 0.000 0.520 109 G N 0.493 109.346 108.800 0.089 0.000 2.422 109 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 109 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 109 G C 1.982 176.898 174.900 0.025 0.000 1.146 109 G CA 0.279 45.408 45.100 0.048 0.000 0.769 109 G HN 0.310 nan 8.290 nan 0.000 0.547 110 R N -0.066 120.432 120.500 -0.004 0.000 2.092 110 R HA -0.025 4.316 4.340 0.001 0.000 0.231 110 R C 2.402 178.715 176.300 0.023 0.000 1.119 110 R CA 1.038 57.135 56.100 -0.005 0.000 0.970 110 R CB -0.154 30.125 30.300 -0.036 0.000 0.864 110 R HN 0.244 nan 8.270 nan 0.000 0.440 111 N N 0.772 119.488 118.700 0.026 0.000 2.120 111 N HA -0.133 4.608 4.740 0.001 0.000 0.188 111 N C 1.799 177.437 175.510 0.214 0.000 1.024 111 N CA 1.169 54.267 53.050 0.080 0.000 0.852 111 N CB -0.129 38.328 38.487 -0.050 0.000 1.003 111 N HN 0.198 nan 8.380 nan 0.000 0.424 112 I N 1.088 121.769 120.570 0.184 0.000 2.179 112 I HA -0.235 3.935 4.170 0.001 0.000 0.242 112 I C 2.254 178.414 176.117 0.072 0.000 1.088 112 I CA 0.982 62.351 61.300 0.115 0.000 1.357 112 I CB -0.258 37.645 38.000 -0.162 0.000 1.051 112 I HN 0.056 nan 8.210 nan 0.000 0.409 113 A N 0.349 123.203 122.820 0.056 0.000 1.948 113 A HA -0.282 4.038 4.320 0.001 0.000 0.220 113 A C 2.200 179.814 177.584 0.049 0.000 1.177 113 A CA 1.875 53.944 52.037 0.054 0.000 0.636 113 A CB -0.481 18.544 19.000 0.043 0.000 0.815 113 A HN 0.220 nan 8.150 nan 0.000 0.449 114 K N 0.304 120.736 120.400 0.053 0.000 2.280 114 K HA -0.053 4.267 4.320 0.001 0.000 0.202 114 K C 1.169 177.780 176.600 0.019 0.000 1.047 114 K CA 1.106 57.413 56.287 0.034 0.000 0.942 114 K CB -0.598 31.923 32.500 0.035 0.000 0.739 114 K HN 0.741 nan 8.250 nan 0.000 0.457 115 T N -3.202 111.367 114.554 0.026 0.000 2.813 115 T HA 0.118 4.469 4.350 0.001 0.000 0.297 115 T C 1.172 175.858 174.700 -0.024 0.000 1.036 115 T CA -0.419 61.662 62.100 -0.032 0.000 1.044 115 T CB 1.600 70.414 68.868 -0.090 0.000 0.993 115 T HN -0.104 nan 8.240 nan 0.000 0.535 116 S N 1.184 116.856 115.700 -0.048 0.000 2.439 116 S HA 0.002 4.473 4.470 0.001 0.000 0.224 116 S C 1.620 176.211 174.600 -0.015 0.000 1.029 116 S CA 0.484 58.670 58.200 -0.023 0.000 0.946 116 S CB -0.289 62.893 63.200 -0.030 0.000 0.797 116 S HN 0.941 nan 8.310 nan 0.000 0.504 117 N N 0.715 119.372 118.700 -0.071 0.000 2.187 117 N HA 0.213 4.954 4.740 0.001 0.000 0.212 117 N C -0.338 175.102 175.510 -0.117 0.000 1.152 117 N CA -0.014 52.972 53.050 -0.107 0.000 0.872 117 N CB -0.031 38.293 38.487 -0.272 0.000 1.025 117 N HN 0.248 nan 8.380 nan 0.000 0.514 118 L N -0.101 121.110 121.223 -0.020 0.000 2.386 118 L HA 0.438 4.779 4.340 0.001 0.000 0.271 118 L C -1.046 175.965 176.870 0.236 0.000 0.993 118 L CA -0.918 54.010 54.840 0.147 0.000 0.819 118 L CB 2.188 44.322 42.059 0.125 0.000 1.294 118 L HN -0.039 nan 8.230 nan 0.000 0.414 119 D N 2.179 122.797 120.400 0.364 0.000 2.256 119 D HA 0.156 4.796 4.640 0.001 0.000 0.240 119 D C 0.468 177.019 176.300 0.418 0.000 1.062 119 D CA -0.515 53.664 54.000 0.297 0.000 0.832 119 D CB 2.260 43.200 40.800 0.233 0.000 1.135 119 D HN 0.330 nan 8.370 nan 0.000 0.484 120 L N 4.094 125.499 121.223 0.303 0.000 2.131 120 L HA -0.099 4.241 4.340 0.001 0.000 0.210 120 L C 2.016 179.099 176.870 0.355 0.000 1.092 120 L CA 1.463 56.496 54.840 0.321 0.000 0.759 120 L CB -0.496 41.661 42.059 0.164 0.000 0.903 120 L HN 0.589 nan 8.230 nan 0.000 0.435 121 C N -0.102 119.344 119.300 0.243 0.000 2.430 121 C HA -0.076 4.384 4.460 0.001 0.000 0.288 121 C C 1.768 176.851 174.990 0.155 0.000 1.448 121 C CA 0.407 59.533 59.018 0.179 0.000 1.784 121 C CB -1.255 26.559 27.740 0.123 0.000 1.776 121 C HN 0.515 nan 8.230 nan 0.000 0.547 122 D N -0.537 119.969 120.400 0.178 0.000 2.328 122 D HA 0.147 4.787 4.640 0.001 0.000 0.226 122 D C 0.031 176.228 176.300 -0.172 0.000 1.066 122 D CA 0.465 54.411 54.000 -0.089 0.000 0.861 122 D CB 0.074 40.685 40.800 -0.315 0.000 0.912 122 D HN 0.402 nan 8.370 nan 0.000 0.521 123 F N 0.289 120.329 119.950 0.149 0.000 2.480 123 F HA 0.353 4.880 4.527 0.001 0.000 0.329 123 F C 0.749 176.636 175.800 0.145 0.000 1.091 123 F CA -0.553 57.554 58.000 0.177 0.000 0.972 123 F CB 1.795 40.911 39.000 0.194 0.000 1.150 123 F HN -0.386 nan 8.300 nan 0.000 0.467 124 S N 0.411 116.296 115.700 0.309 0.000 2.704 124 S HA 0.804 5.275 4.470 0.001 0.000 0.296 124 S C -1.240 173.533 174.600 0.288 0.000 1.138 124 S CA -0.852 57.461 58.200 0.188 0.000 0.875 124 S CB 1.959 65.086 63.200 -0.121 0.000 1.151 124 S HN 0.861 nan 8.310 nan 0.000 0.500 125 C N 0.129 119.575 119.300 0.243 0.000 3.239 125 C HA 0.810 5.270 4.460 0.001 0.000 0.317 125 C C -1.148 173.987 174.990 0.241 0.000 1.310 125 C CA -0.981 58.247 59.018 0.350 0.000 1.371 125 C CB 0.947 28.936 27.740 0.415 0.000 1.714 125 C HN 0.942 nan 8.230 nan 0.000 0.473 126 R N 0.760 121.427 120.500 0.279 0.000 2.664 126 R HA 0.855 5.196 4.340 0.001 0.000 0.286 126 R C -1.245 175.165 176.300 0.182 0.000 0.967 126 R CA -0.258 55.817 56.100 -0.041 0.000 0.933 126 R CB 1.915 32.023 30.300 -0.319 0.000 1.146 126 R HN 0.835 nan 8.270 nan 0.000 0.468 127 F N -1.438 118.490 119.950 -0.038 0.000 2.601 127 F HA 0.641 5.169 4.527 0.001 0.000 0.309 127 F C -1.374 174.464 175.800 0.063 0.000 1.089 127 F CA -1.195 56.909 58.000 0.174 0.000 0.940 127 F CB 1.128 40.296 39.000 0.281 0.000 1.273 127 F HN 0.070 nan 8.300 nan 0.000 0.450 128 V N 3.858 124.060 119.914 0.480 0.000 2.540 128 V HA 0.455 4.576 4.120 0.001 0.000 0.302 128 V C -0.190 176.152 176.094 0.412 0.000 1.035 128 V CA -0.785 61.705 62.300 0.317 0.000 0.873 128 V CB 1.911 33.915 31.823 0.302 0.000 0.992 128 V HN 0.734 nan 8.190 nan 0.000 0.428 129 I N 4.826 125.558 120.570 0.269 0.000 2.325 129 I HA 0.344 4.515 4.170 0.001 0.000 0.291 129 I C -0.642 175.525 176.117 0.084 0.000 1.019 129 I CA 0.094 61.563 61.300 0.281 0.000 1.302 129 I CB 0.620 38.767 38.000 0.244 0.000 1.401 129 I HN 0.417 nan 8.210 nan 0.000 0.485 130 F N 5.572 125.637 119.950 0.191 0.000 2.404 130 F HA 0.226 4.753 4.527 0.001 0.000 0.358 130 F C 1.611 177.476 175.800 0.107 0.000 1.120 130 F CA -0.235 57.844 58.000 0.132 0.000 1.144 130 F CB 0.823 39.901 39.000 0.131 0.000 1.133 130 F HN 0.520 nan 8.300 nan 0.000 0.495 131 E N 2.201 122.512 120.200 0.185 0.000 2.051 131 E HA -0.139 4.211 4.350 0.001 0.000 0.192 131 E C 1.306 177.984 176.600 0.129 0.000 0.991 131 E CA 1.531 58.008 56.400 0.128 0.000 0.799 131 E CB 0.180 29.916 29.700 0.061 0.000 0.748 131 E HN 0.799 nan 8.360 nan 0.000 0.449 132 A N -0.582 122.317 122.820 0.132 0.000 1.634 132 A HA 0.012 4.333 4.320 0.001 0.000 0.133 132 A C 1.975 179.621 177.584 0.102 0.000 1.478 132 A CA 0.667 52.765 52.037 0.102 0.000 2.214 132 A CB -0.525 18.519 19.000 0.073 0.000 2.224 132 A HN 0.191 nan 8.150 nan 0.000 1.292 133 T N -1.273 113.335 114.554 0.090 0.000 2.812 133 T HA 0.101 4.452 4.350 0.001 0.000 0.264 133 T C 1.878 176.646 174.700 0.113 0.000 1.042 133 T CA 1.866 64.017 62.100 0.085 0.000 1.140 133 T CB -0.950 67.958 68.868 0.067 0.000 0.870 133 T HN 0.952 nan 8.240 nan 0.000 0.445 134 G N 1.762 110.653 108.800 0.151 0.000 2.527 134 G HA2 -0.181 3.779 3.960 0.001 0.000 0.219 134 G HA3 -0.181 3.779 3.960 0.001 0.000 0.219 134 G C 1.813 176.870 174.900 0.261 0.000 1.117 134 G CA 1.157 46.399 45.100 0.237 0.000 0.759 134 G HN 0.703 nan 8.290 nan 0.000 0.556 135 S N 0.731 116.559 115.700 0.213 0.000 2.440 135 S HA -0.145 4.326 4.470 0.001 0.000 0.238 135 S C 1.680 176.310 174.600 0.051 0.000 1.010 135 S CA 1.559 59.854 58.200 0.158 0.000 0.972 135 S CB -0.214 63.084 63.200 0.164 0.000 0.774 135 S HN 0.288 nan 8.310 nan 0.000 0.501 136 D N 0.977 121.414 120.400 0.061 0.000 2.264 136 D HA 0.030 4.671 4.640 0.001 0.000 0.208 136 D C 1.615 177.905 176.300 -0.015 0.000 0.966 136 D CA 0.790 54.819 54.000 0.049 0.000 0.864 136 D CB -0.289 40.546 40.800 0.059 0.000 0.933 136 D HN 0.479 nan 8.370 nan 0.000 0.499 137 M N -0.055 119.481 119.600 -0.106 0.000 2.562 137 M HA 0.005 4.485 4.480 0.001 0.000 0.257 137 M C 1.751 177.795 176.300 -0.426 0.000 1.099 137 M CA 0.182 55.369 55.300 -0.189 0.000 1.099 137 M CB 0.234 32.760 32.600 -0.123 0.000 1.427 137 M HN -0.017 nan 8.290 nan 0.000 0.489 138 I N -0.544 119.716 120.570 -0.516 0.000 2.118 138 I HA -0.369 3.801 4.170 0.001 0.000 0.241 138 I C 2.197 178.149 176.117 -0.274 0.000 1.070 138 I CA 1.626 62.600 61.300 -0.542 0.000 1.327 138 I CB -0.389 37.432 38.000 -0.299 0.000 1.034 138 I HN 0.262 nan 8.210 nan 0.000 0.405 139 S N -0.201 115.415 115.700 -0.141 0.000 2.371 139 S HA -0.129 4.341 4.470 0.001 0.000 0.224 139 S C 1.981 176.555 174.600 -0.043 0.000 1.029 139 S CA 1.665 59.813 58.200 -0.086 0.000 0.978 139 S CB -0.525 62.668 63.200 -0.012 0.000 0.833 139 S HN 0.444 nan 8.310 nan 0.000 0.466 140 T N 2.590 117.144 114.554 0.001 0.000 2.720 140 T HA -0.079 4.271 4.350 0.001 0.000 0.268 140 T C 1.927 176.631 174.700 0.007 0.000 1.037 140 T CA 1.318 63.455 62.100 0.062 0.000 1.144 140 T CB -0.512 68.459 68.868 0.170 0.000 0.864 140 T HN 0.201 nan 8.240 nan 0.000 0.444 141 V N 1.532 121.409 119.914 -0.061 0.000 2.358 141 V HA -0.164 3.956 4.120 0.001 0.000 0.246 141 V C 2.698 178.737 176.094 -0.091 0.000 1.047 141 V CA 1.601 63.871 62.300 -0.051 0.000 1.035 141 V CB -0.657 31.165 31.823 -0.002 0.000 0.658 141 V HN 0.488 nan 8.190 nan 0.000 0.452 142 Q N 0.156 119.883 119.800 -0.122 0.000 2.124 142 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 142 Q C 2.234 178.155 176.000 -0.131 0.000 0.977 142 Q CA 2.015 57.719 55.803 -0.164 0.000 0.850 142 Q CB -0.170 28.459 28.738 -0.181 0.000 0.901 142 Q HN 0.617 nan 8.270 nan 0.000 0.429 143 A N 0.783 123.556 122.820 -0.078 0.000 1.898 143 A HA -0.040 4.280 4.320 0.001 0.000 0.216 143 A C 2.304 179.868 177.584 -0.033 0.000 1.181 143 A CA 1.563 53.574 52.037 -0.042 0.000 0.620 143 A CB -0.799 18.202 19.000 0.002 0.000 0.819 143 A HN 0.526 nan 8.150 nan 0.000 0.442 144 A N -0.155 122.645 122.820 -0.034 0.000 1.908 144 A HA -0.071 4.249 4.320 0.001 0.000 0.218 144 A C 2.147 179.695 177.584 -0.060 0.000 1.181 144 A CA 1.568 53.579 52.037 -0.043 0.000 0.627 144 A CB -0.614 18.356 19.000 -0.050 0.000 0.818 144 A HN 0.473 nan 8.150 nan 0.000 0.445 145 L N -0.641 120.537 121.223 -0.074 0.000 2.093 145 L HA -0.129 4.211 4.340 0.001 0.000 0.208 145 L C 2.390 179.277 176.870 0.028 0.000 1.085 145 L CA 1.007 55.831 54.840 -0.026 0.000 0.755 145 L CB -0.409 41.574 42.059 -0.126 0.000 0.904 145 L HN 0.369 nan 8.230 nan 0.000 0.435 146 I N -0.346 120.205 120.570 -0.032 0.000 2.394 146 I HA -0.277 3.894 4.170 0.001 0.000 0.251 146 I C 2.633 178.756 176.117 0.011 0.000 1.136 146 I CA 1.163 62.455 61.300 -0.013 0.000 1.425 146 I CB -0.230 37.738 38.000 -0.053 0.000 1.079 146 I HN 0.251 nan 8.210 nan 0.000 0.425 147 K N 1.397 121.787 120.400 -0.016 0.000 2.057 147 K HA -0.142 4.179 4.320 0.001 0.000 0.206 147 K C 2.119 178.683 176.600 -0.060 0.000 1.050 147 K CA 1.347 57.620 56.287 -0.023 0.000 0.935 147 K CB 0.029 32.514 32.500 -0.025 0.000 0.715 147 K HN 0.226 nan 8.250 nan 0.000 0.439 148 I N -0.315 120.175 120.570 -0.134 0.000 2.202 148 I HA -0.261 3.909 4.170 0.001 0.000 0.242 148 I C 1.519 177.451 176.117 -0.307 0.000 1.091 148 I CA 1.322 62.441 61.300 -0.302 0.000 1.368 148 I CB -0.083 37.593 38.000 -0.540 0.000 1.058 148 I HN 0.190 nan 8.210 nan 0.000 0.410 149 Y N 0.170 120.484 120.300 0.023 0.000 2.481 149 Y HA 0.180 4.730 4.550 0.001 0.000 0.258 149 Y C 0.647 176.602 175.900 0.092 0.000 1.103 149 Y CA -0.577 57.557 58.100 0.057 0.000 1.287 149 Y CB -0.044 38.447 38.460 0.051 0.000 1.108 149 Y HN -0.055 nan 8.280 nan 0.000 0.529 150 K N 0.105 120.624 120.400 0.199 0.000 3.451 150 K HA -0.193 4.128 4.320 0.001 0.000 0.273 150 K C -2.895 173.852 176.600 0.245 0.000 0.944 150 K CA -0.081 56.327 56.287 0.201 0.000 0.734 150 K CB -1.220 31.407 32.500 0.213 0.000 1.437 150 K HN 0.214 nan 8.250 nan 0.000 0.454 151 P HA -0.061 nan 4.420 nan 0.000 0.269 151 P C 0.802 178.058 177.300 -0.074 0.000 1.209 151 P CA -0.452 62.680 63.100 0.052 0.000 0.776 151 P CB 0.681 32.354 31.700 -0.046 0.000 0.876 152 L N 2.731 123.771 121.223 -0.304 0.000 2.043 152 L HA -0.115 4.225 4.340 0.001 0.000 0.212 152 L C 1.167 178.068 176.870 0.051 0.000 1.075 152 L CA 1.981 56.544 54.840 -0.462 0.000 0.752 152 L CB -0.953 40.769 42.059 -0.562 0.000 0.891 152 L HN 0.426 nan 8.230 nan 0.000 0.432 153 W N -0.456 120.826 121.300 -0.029 0.000 3.292 153 W HA 0.131 4.792 4.660 0.001 0.000 0.263 153 W C 1.737 178.384 176.519 0.213 0.000 1.318 153 W CA 0.263 57.679 57.345 0.119 0.000 1.663 153 W CB -1.209 28.314 29.460 0.105 0.000 1.114 153 W HN 0.372 nan 8.180 nan 0.000 0.706 154 N N -1.461 117.406 118.700 0.278 0.000 2.463 154 N HA -0.067 4.673 4.740 0.001 0.000 0.183 154 N C 1.733 177.302 175.510 0.098 0.000 1.064 154 N CA 1.451 54.587 53.050 0.143 0.000 0.879 154 N CB 0.096 38.576 38.487 -0.012 0.000 1.148 154 N HN -0.068 nan 8.380 nan 0.000 0.451 155 T N -3.349 111.251 114.554 0.076 0.000 2.971 155 T HA 0.274 4.624 4.350 0.001 0.000 0.252 155 T C 1.304 176.041 174.700 0.061 0.000 1.022 155 T CA 0.043 62.181 62.100 0.064 0.000 0.980 155 T CB 0.224 69.137 68.868 0.075 0.000 1.044 155 T HN -0.115 nan 8.240 nan 0.000 0.501 156 V N 0.233 120.175 119.914 0.047 0.000 3.058 156 V HA 0.391 4.511 4.120 0.001 0.000 0.233 156 V C 0.319 176.472 176.094 0.099 0.000 1.255 156 V CA -0.061 62.265 62.300 0.043 0.000 1.267 156 V CB 1.091 32.876 31.823 -0.064 0.000 1.049 156 V HN 0.281 nan 8.190 nan 0.000 0.486 157 V N 2.451 122.463 119.914 0.164 0.000 2.313 157 V HA 0.449 4.570 4.120 0.001 0.000 0.278 157 V C -0.920 175.297 176.094 0.205 0.000 1.017 157 V CA -0.648 61.778 62.300 0.211 0.000 0.823 157 V CB 1.145 33.163 31.823 0.324 0.000 1.010 157 V HN 0.336 nan 8.190 nan 0.000 0.443 158 D N 3.007 123.504 120.400 0.161 0.000 2.329 158 D HA 0.615 5.255 4.640 0.001 0.000 0.246 158 D C 1.105 177.494 176.300 0.148 0.000 1.111 158 D CA 1.213 55.297 54.000 0.140 0.000 0.941 158 D CB 1.709 42.575 40.800 0.110 0.000 1.169 158 D HN 0.771 nan 8.370 nan 0.000 0.441 159 G N 0.385 109.244 108.800 0.098 0.000 2.284 159 G HA2 -0.295 3.666 3.960 0.001 0.000 0.201 159 G HA3 -0.295 3.666 3.960 0.001 0.000 0.201 159 G C 0.907 175.763 174.900 -0.074 0.000 0.998 159 G CA 0.039 45.191 45.100 0.087 0.000 0.651 159 G HN 0.424 nan 8.290 nan 0.000 0.489 160 F N 2.547 122.190 119.950 -0.512 0.000 2.126 160 F HA 0.148 4.676 4.527 0.001 0.000 0.299 160 F C 2.221 177.607 175.800 -0.691 0.000 1.096 160 F CA 2.564 59.868 58.000 -1.159 0.000 1.255 160 F CB -0.466 37.617 39.000 -1.529 0.000 0.997 160 F HN 0.199 nan 8.300 nan 0.000 0.479 161 G N 0.481 109.031 108.800 -0.417 0.000 3.210 161 G HA2 -0.014 3.946 3.960 0.001 0.000 0.220 161 G HA3 -0.014 3.946 3.960 0.001 0.000 0.220 161 G C 0.105 174.864 174.900 -0.236 0.000 1.200 161 G CA -0.439 44.500 45.100 -0.268 0.000 0.834 161 G HN 0.363 nan 8.290 nan 0.000 0.524 162 N N 0.115 118.704 118.700 -0.186 0.000 2.525 162 N HA 0.195 4.936 4.740 0.001 0.000 0.271 162 N C -0.389 175.057 175.510 -0.105 0.000 1.194 162 N CA -0.179 52.775 53.050 -0.160 0.000 0.964 162 N CB 0.707 39.182 38.487 -0.020 0.000 1.126 162 N HN 0.360 nan 8.380 nan 0.000 0.452 163 H N -0.572 118.348 119.070 -0.250 0.000 2.499 163 H HA 0.101 4.658 4.556 0.001 0.000 0.352 163 H C 0.424 175.272 175.328 -0.800 0.000 1.237 163 H CA -0.763 55.069 56.048 -0.359 0.000 1.343 163 H CB 0.967 30.567 29.762 -0.270 0.000 1.578 163 H HN 0.360 nan 8.280 nan 0.000 0.577 164 T N 1.197 115.218 114.554 -0.887 0.000 2.933 164 T HA -0.039 4.312 4.350 0.001 0.000 0.306 164 T C -1.435 172.847 174.700 -0.696 0.000 1.045 164 T CA -1.101 60.195 62.100 -1.340 0.000 1.143 164 T CB 0.184 68.639 68.868 -0.687 0.000 1.003 164 T HN 0.458 nan 8.240 nan 0.000 0.540 165 P HA 0.188 nan 4.420 nan 0.000 0.223 165 P C 0.716 177.931 177.300 -0.142 0.000 1.151 165 P CA 1.005 63.943 63.100 -0.269 0.000 0.787 165 P CB -0.445 31.167 31.700 -0.146 0.000 0.788 166 G N -0.526 108.205 108.800 -0.116 0.000 2.755 166 G HA2 0.065 4.026 3.960 0.001 0.000 0.686 166 G HA3 0.065 4.026 3.960 0.001 0.000 0.686 166 G C 0.038 174.974 174.900 0.061 0.000 1.427 166 G CA -0.757 44.326 45.100 -0.029 0.000 0.873 166 G HN 0.368 nan 8.290 nan 0.000 0.580 167 A N 0.227 123.095 122.820 0.080 0.000 2.536 167 A HA 0.674 4.994 4.320 0.001 0.000 0.234 167 A C 2.237 179.908 177.584 0.144 0.000 1.076 167 A CA 2.606 54.730 52.037 0.145 0.000 0.769 167 A CB -0.070 18.971 19.000 0.067 0.000 1.020 167 A HN 3.053 nan 8.150 nan 0.000 0.508 168 G N 0.371 109.305 108.800 0.223 0.000 2.399 168 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 168 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 168 G C 0.835 175.770 174.900 0.059 0.000 1.096 168 G CA 0.568 45.737 45.100 0.115 0.000 0.650 168 G HN 0.907 nan 8.290 nan 0.000 0.512 169 R N 0.024 120.567 120.500 0.072 0.000 2.566 169 R HA 0.286 4.627 4.340 0.001 0.000 0.388 169 R C 1.989 178.283 176.300 -0.010 0.000 0.989 169 R CA 0.435 56.518 56.100 -0.029 0.000 1.164 169 R CB -0.084 30.195 30.300 -0.034 0.000 1.459 169 R HN 0.572 nan 8.270 nan 0.000 0.553 170 F N 0.608 120.575 119.950 0.027 0.000 2.225 170 F HA -0.160 4.368 4.527 0.001 0.000 0.302 170 F C 1.762 177.597 175.800 0.058 0.000 1.068 170 F CA 1.339 59.371 58.000 0.053 0.000 1.327 170 F CB -0.278 38.749 39.000 0.046 0.000 1.043 170 F HN -0.100 nan 8.300 nan 0.000 0.506 171 A N 0.634 123.068 122.820 -0.644 0.000 2.238 171 A HA 0.072 4.392 4.320 0.001 0.000 0.208 171 A C 1.222 178.722 177.584 -0.140 0.000 1.177 171 A CA 0.137 51.924 52.037 -0.415 0.000 0.804 171 A CB -0.758 17.904 19.000 -0.565 0.000 0.823 171 A HN 0.714 nan 8.150 nan 0.000 0.482 172 Q N -0.892 118.867 119.800 -0.069 0.000 2.308 172 Q HA 0.689 5.029 4.340 0.001 0.000 0.207 172 Q C 0.011 176.054 176.000 0.071 0.000 1.035 172 Q CA -0.347 55.455 55.803 -0.001 0.000 1.008 172 Q CB 0.626 29.369 28.738 0.009 0.000 1.168 172 Q HN 0.199 nan 8.270 nan 0.000 0.565 173 A N 0.840 123.719 122.820 0.098 0.000 2.312 173 A HA 0.400 4.721 4.320 0.001 0.000 0.328 173 A C -0.241 177.465 177.584 0.203 0.000 1.158 173 A CA -0.914 51.218 52.037 0.158 0.000 0.821 173 A CB 0.744 19.836 19.000 0.153 0.000 1.170 173 A HN 0.730 nan 8.150 nan 0.000 0.490 174 K N 0.806 121.347 120.400 0.235 0.000 2.132 174 K HA 0.301 4.621 4.320 0.001 0.000 0.240 174 K C 0.169 176.884 176.600 0.192 0.000 1.036 174 K CA 0.356 56.791 56.287 0.246 0.000 0.888 174 K CB 0.387 32.965 32.500 0.130 0.000 1.071 174 K HN 0.757 nan 8.250 nan 0.000 0.502 175 S N -0.008 115.814 115.700 0.203 0.000 2.632 175 S HA 0.078 4.548 4.470 0.001 0.000 0.271 175 S C 0.443 175.118 174.600 0.125 0.000 1.260 175 S CA -0.445 57.865 58.200 0.183 0.000 1.010 175 S CB 1.161 64.502 63.200 0.234 0.000 0.965 175 S HN 0.586 nan 8.310 nan 0.000 0.534 176 D N 0.644 121.120 120.400 0.127 0.000 2.133 176 D HA -0.160 4.481 4.640 0.001 0.000 0.192 176 D C 1.252 177.599 176.300 0.078 0.000 1.001 176 D CA 1.656 55.713 54.000 0.095 0.000 0.844 176 D CB -0.463 40.407 40.800 0.116 0.000 0.944 176 D HN 0.828 nan 8.370 nan 0.000 0.447 177 W N 1.944 123.215 121.300 -0.048 0.000 2.321 177 W HA -0.182 4.478 4.660 0.001 0.000 0.306 177 W C 1.770 178.232 176.519 -0.096 0.000 1.217 177 W CA 1.731 59.016 57.345 -0.100 0.000 1.257 177 W CB -0.042 29.309 29.460 -0.181 0.000 1.145 177 W HN -0.054 nan 8.180 nan 0.000 0.509 178 D N -0.465 120.021 120.400 0.144 0.000 2.183 178 D HA -0.186 4.454 4.640 0.001 0.000 0.203 178 D C 2.269 178.429 176.300 -0.232 0.000 0.969 178 D CA 1.670 55.634 54.000 -0.059 0.000 0.842 178 D CB -0.749 39.999 40.800 -0.087 0.000 0.957 178 D HN 0.286 nan 8.370 nan 0.000 0.484 179 V N 1.952 121.728 119.914 -0.231 0.000 2.427 179 V HA -0.185 3.936 4.120 0.001 0.000 0.248 179 V C 2.156 178.078 176.094 -0.288 0.000 1.051 179 V CA 1.344 63.466 62.300 -0.298 0.000 1.048 179 V CB -0.396 31.223 31.823 -0.340 0.000 0.666 179 V HN 0.238 nan 8.190 nan 0.000 0.456 180 I N -2.525 117.823 120.570 -0.370 0.000 3.228 180 I HA 0.192 4.363 4.170 0.001 0.000 0.279 180 I C 1.131 176.731 176.117 -0.862 0.000 1.221 180 I CA 0.757 61.739 61.300 -0.531 0.000 1.458 180 I CB -0.325 37.366 38.000 -0.515 0.000 1.105 180 I HN 0.238 nan 8.210 nan 0.000 0.445 181 H N 3.298 121.988 119.070 -0.633 0.000 2.355 181 H HA 0.437 4.993 4.556 0.001 0.000 0.232 181 H C -2.459 172.524 175.328 -0.576 0.000 1.422 181 H CA -2.031 53.549 56.048 -0.780 0.000 1.261 181 H CB -0.156 28.752 29.762 -1.423 0.000 1.595 181 H HN 0.219 nan 8.280 nan 0.000 0.529 182 P HA 0.139 nan 4.420 nan 0.000 0.270 182 P C 0.595 177.807 177.300 -0.146 0.000 1.223 182 P CA -0.015 62.964 63.100 -0.201 0.000 0.785 182 P CB 1.294 32.897 31.700 -0.163 0.000 0.923 183 G N 1.362 110.097 108.800 -0.110 0.000 2.782 183 G HA2 0.368 4.329 3.960 0.001 0.000 0.280 183 G HA3 0.368 4.329 3.960 0.001 0.000 0.280 183 G C -0.529 174.287 174.900 -0.141 0.000 1.526 183 G CA -0.707 44.306 45.100 -0.145 0.000 1.083 183 G HN 0.269 nan 8.290 nan 0.000 0.552 184 R N 1.671 122.053 120.500 -0.196 0.000 2.566 184 R HA 0.027 4.368 4.340 0.001 0.000 0.273 184 R C 0.982 177.041 176.300 -0.402 0.000 0.981 184 R CA 0.087 55.980 56.100 -0.344 0.000 1.091 184 R CB 0.917 30.801 30.300 -0.694 0.000 0.924 184 R HN 0.576 nan 8.270 nan 0.000 0.411 185 E N 2.978 123.055 120.200 -0.205 0.000 2.085 185 E HA -0.214 4.136 4.350 0.001 0.000 0.194 185 E C 1.568 178.148 176.600 -0.033 0.000 0.994 185 E CA 1.908 58.262 56.400 -0.076 0.000 0.801 185 E CB -0.053 29.663 29.700 0.026 0.000 0.743 185 E HN 0.750 nan 8.360 nan 0.000 0.453 186 W N -0.356 120.963 121.300 0.032 0.000 2.425 186 W HA 0.103 4.763 4.660 0.001 0.000 0.277 186 W C 1.741 178.291 176.519 0.052 0.000 1.231 186 W CA 0.717 58.084 57.345 0.038 0.000 1.248 186 W CB -0.641 28.840 29.460 0.034 0.000 1.117 186 W HN 0.052 nan 8.180 nan 0.000 0.568 187 A N 1.671 124.286 122.820 -0.341 0.000 1.968 187 A HA -0.160 4.160 4.320 0.001 0.000 0.217 187 A C 1.887 179.438 177.584 -0.054 0.000 1.169 187 A CA 1.552 53.421 52.037 -0.280 0.000 0.638 187 A CB -0.800 17.777 19.000 -0.705 0.000 0.812 187 A HN 0.376 nan 8.150 nan 0.000 0.446 188 E N -0.125 120.033 120.200 -0.070 0.000 2.209 188 E HA -0.200 4.151 4.350 0.001 0.000 0.196 188 E C 1.682 178.327 176.600 0.074 0.000 0.993 188 E CA 1.414 57.814 56.400 0.000 0.000 0.819 188 E CB -0.095 29.597 29.700 -0.013 0.000 0.745 188 E HN 0.593 nan 8.360 nan 0.000 0.477 189 K N -0.304 120.174 120.400 0.131 0.000 2.361 189 K HA 0.097 4.418 4.320 0.001 0.000 0.196 189 K C 0.105 176.834 176.600 0.215 0.000 1.039 189 K CA -0.119 56.264 56.287 0.161 0.000 1.001 189 K CB 0.415 33.018 32.500 0.172 0.000 0.795 189 K HN 0.044 nan 8.250 nan 0.000 0.495 190 C N 2.668 122.109 119.300 0.235 0.000 2.663 190 C HA -0.002 4.458 4.460 0.001 0.000 0.398 190 C C 2.065 177.173 174.990 0.195 0.000 1.356 190 C CA -0.048 59.111 59.018 0.236 0.000 1.629 190 C CB -0.580 27.314 27.740 0.258 0.000 2.402 190 C HN 0.527 nan 8.230 nan 0.000 0.598 191 T N 0.921 115.591 114.554 0.193 0.000 3.085 191 T HA 0.084 4.434 4.350 0.001 0.000 0.263 191 T C 0.989 175.749 174.700 0.100 0.000 1.127 191 T CA 0.562 62.753 62.100 0.151 0.000 1.103 191 T CB -0.006 68.968 68.868 0.177 0.000 0.921 191 T HN 0.775 nan 8.240 nan 0.000 0.510 192 G N 1.170 110.024 108.800 0.091 0.000 2.569 192 G HA2 0.448 4.409 3.960 0.001 0.000 0.249 192 G HA3 0.448 4.409 3.960 0.001 0.000 0.249 192 G C -0.329 174.605 174.900 0.057 0.000 1.216 192 G CA -0.666 44.467 45.100 0.055 0.000 0.845 192 G HN 0.337 nan 8.290 nan 0.000 0.568 193 V N 2.754 122.670 119.914 0.004 0.000 2.458 193 V HA 0.114 4.235 4.120 0.001 0.000 0.287 193 V C 0.691 176.776 176.094 -0.015 0.000 1.009 193 V CA 0.101 62.362 62.300 -0.064 0.000 1.091 193 V CB -1.107 30.685 31.823 -0.053 0.000 0.960 193 V HN 0.919 nan 8.190 nan 0.000 0.476 194 H N 2.097 121.205 119.070 0.062 0.000 2.585 194 H HA 0.678 5.235 4.556 0.001 0.000 0.338 194 H C 0.351 175.727 175.328 0.081 0.000 1.295 194 H CA -0.955 55.135 56.048 0.070 0.000 1.356 194 H CB 0.350 30.154 29.762 0.069 0.000 1.736 194 H HN 0.447 nan 8.280 nan 0.000 0.629 195 S N -0.127 115.768 115.700 0.325 0.000 2.573 195 S HA 0.018 4.489 4.470 0.001 0.000 0.277 195 S C -0.081 174.737 174.600 0.363 0.000 1.346 195 S CA -0.523 57.843 58.200 0.277 0.000 1.034 195 S CB 0.054 63.392 63.200 0.230 0.000 0.879 195 S HN 0.585 nan 8.310 nan 0.000 0.528 196 E N 2.201 122.603 120.200 0.337 0.000 2.316 196 E HA 0.109 4.460 4.350 0.001 0.000 0.275 196 E C -1.584 175.148 176.600 0.221 0.000 1.029 196 E CA -1.848 54.717 56.400 0.277 0.000 0.871 196 E CB 0.535 30.394 29.700 0.264 0.000 1.022 196 E HN 0.280 nan 8.360 nan 0.000 0.418 197 P HA -0.256 nan 4.420 nan 0.000 0.218 197 P C 0.956 178.270 177.300 0.023 0.000 1.152 197 P CA 1.267 64.408 63.100 0.068 0.000 0.857 197 P CB -0.016 31.709 31.700 0.043 0.000 0.787 198 Y N -0.525 119.713 120.300 -0.104 0.000 2.128 198 Y HA -0.239 4.311 4.550 0.001 0.000 0.284 198 Y C 2.067 177.865 175.900 -0.171 0.000 1.154 198 Y CA 1.524 59.499 58.100 -0.209 0.000 1.149 198 Y CB -1.300 36.926 38.460 -0.389 0.000 0.976 198 Y HN -0.128 nan 8.280 nan 0.000 0.505 199 F N 0.097 119.897 119.950 -0.250 0.000 2.161 199 F HA -0.243 4.285 4.527 0.001 0.000 0.300 199 F C 2.254 177.936 175.800 -0.197 0.000 1.089 199 F CA 1.536 59.379 58.000 -0.262 0.000 1.282 199 F CB -0.376 38.622 39.000 -0.003 0.000 1.010 199 F HN 0.061 nan 8.300 nan 0.000 0.485 200 I N -0.294 120.312 120.570 0.061 0.000 2.233 200 I HA -0.206 3.964 4.170 0.001 0.000 0.243 200 I C 2.176 178.293 176.117 0.000 0.000 1.093 200 I CA 1.267 62.596 61.300 0.048 0.000 1.380 200 I CB -0.612 37.421 38.000 0.055 0.000 1.067 200 I HN 0.084 nan 8.210 nan 0.000 0.413 201 E N 0.764 120.926 120.200 -0.064 0.000 2.118 201 E HA -0.240 4.110 4.350 0.001 0.000 0.195 201 E C 2.175 178.733 176.600 -0.069 0.000 0.992 201 E CA 1.109 57.474 56.400 -0.058 0.000 0.804 201 E CB 0.052 29.704 29.700 -0.080 0.000 0.741 201 E HN 0.311 nan 8.360 nan 0.000 0.458 202 E N 0.370 120.450 120.200 -0.200 0.000 2.072 202 E HA -0.139 4.212 4.350 0.001 0.000 0.191 202 E C 2.042 178.633 176.600 -0.014 0.000 0.985 202 E CA 0.898 57.204 56.400 -0.157 0.000 0.801 202 E CB -0.005 29.494 29.700 -0.334 0.000 0.750 202 E HN 0.208 nan 8.360 nan 0.000 0.452 203 R N 0.040 120.546 120.500 0.009 0.000 2.115 203 R HA -0.028 4.312 4.340 0.001 0.000 0.230 203 R C 2.515 178.865 176.300 0.084 0.000 1.111 203 R CA 0.804 56.938 56.100 0.058 0.000 0.976 203 R CB -0.231 30.108 30.300 0.066 0.000 0.870 203 R HN 0.218 nan 8.270 nan 0.000 0.445 204 I N 0.668 121.295 120.570 0.095 0.000 2.252 204 I HA -0.253 3.918 4.170 0.001 0.000 0.245 204 I C 2.643 178.886 176.117 0.210 0.000 1.102 204 I CA 1.134 62.520 61.300 0.144 0.000 1.385 204 I CB -0.234 37.908 38.000 0.237 0.000 1.064 204 I HN 0.079 nan 8.210 nan 0.000 0.414 205 K N 0.699 121.209 120.400 0.183 0.000 2.026 205 K HA -0.246 4.074 4.320 0.001 0.000 0.208 205 K C 2.202 178.905 176.600 0.172 0.000 1.048 205 K CA 1.720 58.128 56.287 0.202 0.000 0.929 205 K CB -0.075 32.493 32.500 0.113 0.000 0.713 205 K HN 0.214 nan 8.250 nan 0.000 0.439 206 Q N -0.546 119.325 119.800 0.118 0.000 2.112 206 Q HA -0.225 4.115 4.340 0.001 0.000 0.206 206 Q C 1.837 177.888 176.000 0.085 0.000 0.987 206 Q CA 2.122 57.981 55.803 0.094 0.000 0.858 206 Q CB -0.367 28.419 28.738 0.080 0.000 0.905 206 Q HN 0.408 nan 8.270 nan 0.000 0.420 207 Y N -0.945 119.307 120.300 -0.080 0.000 2.256 207 Y HA -0.216 4.334 4.550 0.001 0.000 0.288 207 Y C 0.952 176.717 175.900 -0.225 0.000 1.155 207 Y CA 1.335 59.310 58.100 -0.208 0.000 1.203 207 Y CB 0.001 38.240 38.460 -0.368 0.000 0.980 207 Y HN 0.107 nan 8.280 nan 0.000 0.530 208 F N 0.055 120.040 119.950 0.058 0.000 2.765 208 F HA 0.136 4.664 4.527 0.001 0.000 0.302 208 F C 1.555 177.319 175.800 -0.061 0.000 1.111 208 F CA 0.103 58.074 58.000 -0.049 0.000 1.359 208 F CB -0.747 38.263 39.000 0.016 0.000 1.097 208 F HN -0.035 nan 8.300 nan 0.000 0.577 209 S N 0.000 115.762 115.700 0.103 0.000 2.498 209 S HA 0.000 4.470 4.470 0.001 0.000 0.327 209 S CA 0.000 58.237 58.200 0.061 0.000 1.107 209 S CB 0.000 63.230 63.200 0.049 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517