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 1r3j_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 2 V N 3.485 123.397 119.914 -0.003 0.000 2.506 2 V HA -0.112 4.008 4.120 0.000 0.000 0.296 2 V C 1.463 177.553 176.094 -0.007 0.000 1.004 2 V CA 0.712 63.013 62.300 0.003 0.000 1.150 2 V CB 0.085 31.908 31.823 0.001 0.000 0.911 2 V HN 0.659 nan 8.190 nan 0.000 0.476 3 Q N 3.397 123.199 119.800 0.004 0.000 2.137 3 Q HA 0.064 4.404 4.340 0.000 0.000 0.198 3 Q C -0.084 175.900 176.000 -0.027 0.000 0.960 3 Q CA 0.881 56.678 55.803 -0.009 0.000 0.847 3 Q CB 0.148 28.894 28.738 0.014 0.000 0.915 3 Q HN 0.512 nan 8.270 nan 0.000 0.448 4 L N 1.292 122.503 121.223 -0.020 0.000 2.376 4 L HA 0.316 4.656 4.340 0.000 0.000 0.275 4 L C -0.725 176.126 176.870 -0.031 0.000 0.987 4 L CA -0.140 54.672 54.840 -0.047 0.000 0.828 4 L CB 2.027 44.047 42.059 -0.065 0.000 1.249 4 L HN -0.045 nan 8.230 nan 0.000 0.409 5 Q N 3.637 123.410 119.800 -0.045 0.000 2.333 5 Q HA 0.596 4.936 4.340 0.000 0.000 0.265 5 Q C -1.036 174.946 176.000 -0.030 0.000 0.989 5 Q CA -0.488 55.298 55.803 -0.029 0.000 0.842 5 Q CB 2.290 31.010 28.738 -0.030 0.000 1.262 5 Q HN 0.508 nan 8.270 nan 0.000 0.451 6 Q N 2.311 122.107 119.800 -0.008 0.000 2.375 6 Q HA 0.490 4.830 4.340 0.000 0.000 0.271 6 Q C -2.418 173.588 176.000 0.010 0.000 1.074 6 Q CA -2.187 53.623 55.803 0.010 0.000 0.808 6 Q CB 1.787 30.544 28.738 0.030 0.000 1.327 6 Q HN 0.372 nan 8.270 nan 0.000 0.441 7 P HA 0.003 nan 4.420 nan 0.000 0.269 7 P C 0.502 177.794 177.300 -0.014 0.000 1.215 7 P CA 0.078 63.177 63.100 -0.002 0.000 0.780 7 P CB 0.632 32.335 31.700 0.005 0.000 0.898 8 G N 0.846 109.623 108.800 -0.038 0.000 2.403 8 G HA2 0.225 4.185 3.960 0.000 0.000 0.216 8 G HA3 0.225 4.185 3.960 0.000 0.000 0.216 8 G C 0.307 175.166 174.900 -0.069 0.000 1.154 8 G CA 0.933 46.000 45.100 -0.056 0.000 0.784 8 G HN 0.798 nan 8.290 nan 0.000 0.538 9 A N -1.228 121.546 122.820 -0.077 0.000 2.610 9 A HA 0.730 5.050 4.320 0.000 0.000 0.291 9 A C -1.695 175.850 177.584 -0.066 0.000 1.086 9 A CA -0.630 51.358 52.037 -0.083 0.000 0.677 9 A CB 1.578 20.494 19.000 -0.140 0.000 1.278 9 A HN -0.007 nan 8.150 nan 0.000 0.414 10 E N 0.276 120.444 120.200 -0.053 0.000 2.291 10 E HA 0.394 4.744 4.350 0.000 0.000 0.276 10 E C -1.984 174.596 176.600 -0.033 0.000 0.896 10 E CA -0.533 55.843 56.400 -0.039 0.000 0.774 10 E CB 2.128 31.810 29.700 -0.030 0.000 1.227 10 E HN 0.557 nan 8.360 nan 0.000 0.413 11 L N 3.032 124.242 121.223 -0.021 0.000 2.282 11 L HA 0.519 4.859 4.340 0.000 0.000 0.288 11 L C -1.214 175.672 176.870 0.026 0.000 1.033 11 L CA -0.617 54.228 54.840 0.008 0.000 0.807 11 L CB 1.480 43.561 42.059 0.037 0.000 1.209 11 L HN 0.282 nan 8.230 nan 0.000 0.423 12 V N 4.810 124.748 119.914 0.039 0.000 2.709 12 V HA 0.465 4.585 4.120 0.000 0.000 0.308 12 V C -0.227 175.898 176.094 0.051 0.000 1.062 12 V CA -1.050 61.269 62.300 0.031 0.000 0.901 12 V CB 1.927 33.754 31.823 0.007 0.000 1.003 12 V HN 0.663 nan 8.190 nan 0.000 0.425 13 K N 5.078 125.503 120.400 0.041 0.000 2.218 13 K HA 0.353 4.673 4.320 0.000 0.000 0.276 13 K C -2.436 174.183 176.600 0.032 0.000 1.022 13 K CA -1.485 54.828 56.287 0.044 0.000 0.946 13 K CB 0.785 33.305 32.500 0.033 0.000 1.000 13 K HN 0.423 nan 8.250 nan 0.000 0.468 14 P HA -0.138 nan 4.420 nan 0.000 0.264 14 P C 0.626 177.934 177.300 0.014 0.000 1.183 14 P CA 0.853 63.969 63.100 0.026 0.000 0.763 14 P CB 0.644 32.361 31.700 0.028 0.000 0.807 15 G N 1.429 110.234 108.800 0.008 0.000 2.268 15 G HA2 -0.225 3.735 3.960 0.000 0.000 0.240 15 G HA3 -0.225 3.735 3.960 0.000 0.000 0.240 15 G C 0.477 175.372 174.900 -0.008 0.000 1.010 15 G CA 0.298 45.397 45.100 -0.001 0.000 0.618 15 G HN 0.889 nan 8.290 nan 0.000 0.516 16 A N -0.091 122.725 122.820 -0.007 0.000 2.250 16 A HA 0.897 5.217 4.320 0.000 0.000 0.283 16 A C 0.849 178.416 177.584 -0.028 0.000 1.206 16 A CA 1.141 53.169 52.037 -0.015 0.000 0.840 16 A CB 0.653 19.648 19.000 -0.008 0.000 1.220 16 A HN 2.107 nan 8.150 nan 0.000 0.505 17 S N -2.337 113.340 115.700 -0.039 0.000 2.661 17 S HA 0.752 5.222 4.470 0.000 0.000 0.285 17 S C -0.960 173.601 174.600 -0.065 0.000 1.138 17 S CA -0.183 57.981 58.200 -0.060 0.000 0.855 17 S CB 1.257 64.417 63.200 -0.067 0.000 1.136 17 S HN 2.020 nan 8.310 nan 0.000 0.484 18 V N 0.195 120.054 119.914 -0.092 0.000 3.178 18 V HA 0.707 4.827 4.120 0.000 0.000 0.302 18 V C -1.797 174.228 176.094 -0.114 0.000 1.262 18 V CA -0.772 61.474 62.300 -0.089 0.000 1.030 18 V CB 2.245 34.016 31.823 -0.087 0.000 1.074 18 V HN 1.128 nan 8.190 nan 0.000 0.438 19 K N 5.200 125.552 120.400 -0.079 0.000 2.425 19 K HA 0.605 4.926 4.320 0.000 0.000 0.259 19 K C -1.240 175.355 176.600 -0.008 0.000 0.978 19 K CA -0.585 55.666 56.287 -0.060 0.000 0.883 19 K CB 1.075 33.556 32.500 -0.032 0.000 1.110 19 K HN 0.699 nan 8.250 nan 0.000 0.436 20 L N 2.731 123.909 121.223 -0.074 0.000 2.375 20 L HA 0.366 4.706 4.340 0.000 0.000 0.271 20 L C 0.347 177.292 176.870 0.125 0.000 1.107 20 L CA -0.585 54.252 54.840 -0.006 0.000 0.806 20 L CB 1.541 43.544 42.059 -0.094 0.000 1.146 20 L HN 0.701 nan 8.230 nan 0.000 0.447 21 S N 0.449 116.244 115.700 0.159 0.000 2.566 21 S HA 0.609 5.079 4.470 0.000 0.000 0.298 21 S C -0.861 173.774 174.600 0.059 0.000 1.083 21 S CA -0.820 57.390 58.200 0.016 0.000 0.978 21 S CB 1.990 65.168 63.200 -0.036 0.000 1.073 21 S HN 0.722 nan 8.310 nan 0.000 0.491 22 c N 2.015 120.552 118.600 -0.104 0.000 2.781 22 c HA 0.808 5.378 4.570 0.000 0.000 0.348 22 c C -0.021 173.955 174.090 -0.191 0.000 1.051 22 c CA -0.017 56.234 56.329 -0.130 0.000 1.347 22 c CB -0.329 42.038 42.510 -0.237 0.000 1.846 22 c HN 1.252 nan 8.230 nan 0.000 0.473 23 K N 3.234 123.547 120.400 -0.144 0.000 2.227 23 K HA 0.825 5.145 4.320 0.000 0.000 0.280 23 K C 0.094 176.634 176.600 -0.100 0.000 1.041 23 K CA 0.363 56.575 56.287 -0.125 0.000 0.905 23 K CB 1.219 33.667 32.500 -0.087 0.000 1.068 23 K HN 1.602 nan 8.250 nan 0.000 0.470 24 A N 1.740 124.501 122.820 -0.098 0.000 2.312 24 A HA 0.829 5.149 4.320 0.000 0.000 0.328 24 A C 0.057 177.595 177.584 -0.077 0.000 1.158 24 A CA -0.330 51.656 52.037 -0.085 0.000 0.821 24 A CB 0.932 19.879 19.000 -0.088 0.000 1.170 24 A HN 0.787 nan 8.150 nan 0.000 0.490 25 S N -0.843 114.813 115.700 -0.073 0.000 2.851 25 S HA 0.913 5.383 4.470 0.000 0.000 0.317 25 S C 0.384 174.925 174.600 -0.098 0.000 1.144 25 S CA 0.141 58.291 58.200 -0.083 0.000 0.862 25 S CB 1.318 64.476 63.200 -0.069 0.000 1.259 25 S HN 2.505 nan 8.310 nan 0.000 0.564 26 G N 0.039 108.757 108.800 -0.136 0.000 2.698 26 G HA2 -0.215 3.745 3.960 0.000 0.000 0.233 26 G HA3 -0.215 3.745 3.960 0.000 0.000 0.233 26 G C -0.923 173.831 174.900 -0.243 0.000 1.352 26 G CA -0.537 44.450 45.100 -0.187 0.000 0.879 26 G HN 0.613 nan 8.290 nan 0.000 0.567 27 Y N 1.231 121.420 120.300 -0.185 0.000 2.712 27 Y HA 0.378 4.928 4.550 0.000 0.000 0.333 27 Y C 1.547 177.104 175.900 -0.572 0.000 1.225 27 Y CA 1.143 59.001 58.100 -0.404 0.000 1.499 27 Y CB 0.755 38.949 38.460 -0.444 0.000 1.288 27 Y HN 0.759 nan 8.280 nan 0.000 0.575 28 T N 1.447 115.699 114.554 -0.503 0.000 2.840 28 T HA 0.685 5.035 4.350 0.000 0.000 0.287 28 T C -0.948 173.452 174.700 -0.500 0.000 0.991 28 T CA -0.862 60.993 62.100 -0.407 0.000 0.964 28 T CB 0.578 69.335 68.868 -0.186 0.000 0.954 28 T HN 0.235 nan 8.240 nan 0.000 0.438 29 F N 0.688 120.667 119.950 0.048 0.000 2.556 29 F HA 0.599 5.126 4.527 0.000 0.000 0.327 29 F C 1.925 177.727 175.800 0.003 0.000 1.059 29 F CA -1.522 56.496 58.000 0.029 0.000 0.953 29 F CB 1.651 40.666 39.000 0.025 0.000 1.227 29 F HN 0.614 nan 8.300 nan 0.000 0.478 30 T N -0.704 113.978 114.554 0.214 0.000 2.962 30 T HA -0.114 4.236 4.350 0.000 0.000 0.270 30 T C 1.589 176.323 174.700 0.057 0.000 1.088 30 T CA 1.819 63.974 62.100 0.091 0.000 1.127 30 T CB -0.356 68.559 68.868 0.079 0.000 0.883 30 T HN 0.560 nan 8.240 nan 0.000 0.493 31 S N 0.131 115.907 115.700 0.125 0.000 2.631 31 S HA 0.155 4.625 4.470 0.000 0.000 0.217 31 S C 0.052 174.763 174.600 0.185 0.000 0.958 31 S CA -0.580 57.701 58.200 0.134 0.000 0.920 31 S CB -0.072 63.201 63.200 0.121 0.000 0.776 31 S HN 0.349 nan 8.310 nan 0.000 0.517 32 D N 1.669 122.142 120.400 0.122 0.000 2.350 32 D HA 0.323 4.963 4.640 0.000 0.000 0.249 32 D C -1.017 175.284 176.300 0.002 0.000 1.119 32 D CA 0.134 54.216 54.000 0.136 0.000 0.886 32 D CB 0.496 41.349 40.800 0.089 0.000 1.195 32 D HN 0.402 nan 8.370 nan 0.000 0.437 33 W N 1.875 123.221 121.300 0.077 0.000 2.702 33 W HA 0.401 5.061 4.660 0.000 0.000 0.331 33 W C -0.383 176.174 176.519 0.064 0.000 1.049 33 W CA -0.739 56.637 57.345 0.052 0.000 1.230 33 W CB 1.127 30.630 29.460 0.071 0.000 1.408 33 W HN 0.068 nan 8.180 nan 0.000 0.492 34 I N 4.259 124.916 120.570 0.145 0.000 2.339 34 I HA 0.237 4.407 4.170 0.000 0.000 0.290 34 I C 0.265 176.360 176.117 -0.037 0.000 0.994 34 I CA -0.952 60.366 61.300 0.029 0.000 1.191 34 I CB 0.416 38.381 38.000 -0.058 0.000 1.343 34 I HN 0.450 nan 8.210 nan 0.000 0.458 35 H N 4.376 123.351 119.070 -0.158 0.000 2.567 35 H HA 0.370 4.926 4.556 0.000 0.000 0.345 35 H C -1.325 173.713 175.328 -0.484 0.000 1.169 35 H CA -0.449 55.515 56.048 -0.140 0.000 1.227 35 H CB 2.104 31.807 29.762 -0.098 0.000 1.607 35 H HN 0.469 nan 8.280 nan 0.000 0.534 36 W N 0.988 122.212 121.300 -0.126 0.000 2.702 36 W HA 0.470 5.130 4.660 0.000 0.000 0.331 36 W C -0.935 175.524 176.519 -0.101 0.000 1.049 36 W CA -0.482 56.806 57.345 -0.095 0.000 1.230 36 W CB 1.631 31.045 29.460 -0.077 0.000 1.408 36 W HN 0.142 nan 8.180 nan 0.000 0.492 37 V N 3.113 123.182 119.914 0.258 0.000 2.656 37 V HA 0.444 4.564 4.120 0.000 0.000 0.307 37 V C -0.440 175.846 176.094 0.320 0.000 1.051 37 V CA -1.537 60.931 62.300 0.280 0.000 0.893 37 V CB 1.827 33.854 31.823 0.342 0.000 0.999 37 V HN 0.432 nan 8.190 nan 0.000 0.426 38 K N 3.616 124.133 120.400 0.196 0.000 2.182 38 K HA 0.666 4.986 4.320 0.000 0.000 0.262 38 K C -0.852 175.755 176.600 0.012 0.000 0.957 38 K CA -0.565 55.692 56.287 -0.049 0.000 0.842 38 K CB 1.647 34.096 32.500 -0.084 0.000 1.099 38 K HN 0.769 nan 8.250 nan 0.000 0.438 39 Q N 4.497 124.245 119.800 -0.087 0.000 2.337 39 Q HA 0.240 4.580 4.340 0.000 0.000 0.260 39 Q C -1.159 174.799 176.000 -0.069 0.000 0.982 39 Q CA -0.742 55.074 55.803 0.022 0.000 0.734 39 Q CB 1.211 30.046 28.738 0.161 0.000 1.272 39 Q HN 0.568 nan 8.270 nan 0.000 0.461 40 R N 3.420 123.890 120.500 -0.048 0.000 2.582 40 R HA 0.319 4.659 4.340 0.000 0.000 0.271 40 R C -2.184 174.028 176.300 -0.146 0.000 1.078 40 R CA -1.582 54.432 56.100 -0.142 0.000 1.127 40 R CB 0.417 30.576 30.300 -0.234 0.000 1.038 40 R HN 0.532 nan 8.270 nan 0.000 0.500 41 P HA -0.116 nan 4.420 nan 0.000 0.261 41 P C 0.523 177.764 177.300 -0.097 0.000 1.183 41 P CA 0.867 63.910 63.100 -0.095 0.000 0.761 41 P CB 0.447 32.103 31.700 -0.073 0.000 0.785 42 G N 1.787 110.594 108.800 0.012 0.000 2.212 42 G HA2 -0.233 3.727 3.960 0.000 0.000 0.266 42 G HA3 -0.233 3.727 3.960 0.000 0.000 0.266 42 G C 0.223 175.270 174.900 0.245 0.000 0.978 42 G CA 0.180 45.338 45.100 0.098 0.000 0.632 42 G HN 0.750 nan 8.290 nan 0.000 0.537 43 H N -0.098 118.986 119.070 0.025 0.000 2.585 43 H HA 0.541 5.097 4.556 0.000 0.000 0.338 43 H C 1.279 176.628 175.328 0.034 0.000 1.295 43 H CA -0.868 55.197 56.048 0.029 0.000 1.356 43 H CB 1.195 30.976 29.762 0.031 0.000 1.736 43 H HN 0.301 nan 8.280 nan 0.000 0.629 44 G N -0.055 108.841 108.800 0.159 0.000 2.508 44 G HA2 0.349 4.309 3.960 0.000 0.000 0.278 44 G HA3 0.349 4.309 3.960 0.000 0.000 0.278 44 G C -0.562 174.415 174.900 0.128 0.000 1.389 44 G CA -0.685 44.478 45.100 0.105 0.000 1.050 44 G HN 0.342 nan 8.290 nan 0.000 0.522 45 L N 0.022 121.320 121.223 0.126 0.000 2.292 45 L HA 0.442 4.782 4.340 0.000 0.000 0.284 45 L C 0.109 177.104 176.870 0.208 0.000 1.065 45 L CA -0.269 54.676 54.840 0.176 0.000 0.806 45 L CB 1.487 43.656 42.059 0.184 0.000 1.175 45 L HN 0.555 nan 8.230 nan 0.000 0.431 46 E N 2.602 122.939 120.200 0.228 0.000 2.191 46 E HA 0.150 4.500 4.350 0.000 0.000 0.263 46 E C -1.501 175.289 176.600 0.316 0.000 0.881 46 E CA -0.818 55.731 56.400 0.248 0.000 0.757 46 E CB 1.300 31.113 29.700 0.188 0.000 1.147 46 E HN 0.474 nan 8.360 nan 0.000 0.414 47 W N 6.544 127.954 121.300 0.182 0.000 2.303 47 W HA 0.202 4.862 4.660 0.000 0.000 0.318 47 W C -0.052 176.593 176.519 0.210 0.000 1.362 47 W CA -0.016 57.449 57.345 0.200 0.000 1.234 47 W CB 0.481 30.064 29.460 0.206 0.000 1.248 47 W HN 0.670 nan 8.180 nan 0.000 0.546 48 I N 4.362 124.699 120.570 -0.388 0.000 2.729 48 I HA 0.358 4.528 4.170 0.000 0.000 0.256 48 I C 1.415 177.070 176.117 -0.770 0.000 1.115 48 I CA 0.800 61.906 61.300 -0.325 0.000 1.446 48 I CB -0.355 37.617 38.000 -0.046 0.000 1.176 48 I HN 0.547 nan 8.210 nan 0.000 0.446 49 G N 0.704 108.712 108.800 -1.321 0.000 2.342 49 G HA2 0.417 4.377 3.960 0.000 0.000 0.297 49 G HA3 0.417 4.377 3.960 0.000 0.000 0.297 49 G C -1.907 172.603 174.900 -0.650 0.000 1.313 49 G CA -0.533 43.809 45.100 -1.264 0.000 0.830 49 G HN 0.208 nan 8.290 nan 0.000 0.506 50 E N -1.421 118.628 120.200 -0.253 0.000 2.413 50 E HA 0.763 5.113 4.350 0.000 0.000 0.277 50 E C -1.692 174.952 176.600 0.074 0.000 0.958 50 E CA -1.037 55.337 56.400 -0.043 0.000 0.779 50 E CB 2.898 32.584 29.700 -0.022 0.000 1.278 50 E HN 0.821 nan 8.360 nan 0.000 0.456 51 I N 1.631 122.288 120.570 0.146 0.000 2.722 51 I HA 0.470 4.640 4.170 0.000 0.000 0.295 51 I C -1.641 174.379 176.117 -0.161 0.000 1.161 51 I CA -1.248 60.085 61.300 0.056 0.000 1.032 51 I CB 2.039 40.062 38.000 0.038 0.000 1.244 51 I HN 0.790 nan 8.210 nan 0.000 0.421 52 I N 8.951 129.186 120.570 -0.558 0.000 2.330 52 I HA 0.430 4.600 4.170 0.000 0.000 0.286 52 I C -1.998 173.887 176.117 -0.387 0.000 1.025 52 I CA -2.301 58.441 61.300 -0.930 0.000 1.197 52 I CB 1.705 38.676 38.000 -1.714 0.000 1.358 52 I HN 0.470 nan 8.210 nan 0.000 0.467 53 P HA -0.190 nan 4.420 nan 0.000 0.216 53 P C 1.636 178.881 177.300 -0.092 0.000 1.150 53 P CA 1.525 64.556 63.100 -0.115 0.000 0.843 53 P CB 0.141 31.793 31.700 -0.079 0.000 0.787 54 S N -2.794 112.843 115.700 -0.106 0.000 2.442 54 S HA -0.196 4.274 4.470 0.000 0.000 0.236 54 S C 1.814 176.424 174.600 0.017 0.000 1.007 54 S CA 1.032 59.209 58.200 -0.039 0.000 0.965 54 S CB -1.136 62.050 63.200 -0.023 0.000 0.773 54 S HN 0.185 nan 8.310 nan 0.000 0.504 55 Y N 0.675 120.884 120.300 -0.152 0.000 2.452 55 Y HA 0.425 4.975 4.550 0.000 0.000 0.262 55 Y C 1.641 177.489 175.900 -0.088 0.000 1.089 55 Y CA 0.255 58.291 58.100 -0.107 0.000 1.262 55 Y CB 0.738 39.131 38.460 -0.113 0.000 1.236 55 Y HN 0.353 nan 8.280 nan 0.000 0.512 56 G N 1.231 110.026 108.800 -0.008 0.000 2.159 56 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 56 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 56 G C 0.292 175.221 174.900 0.048 0.000 0.977 56 G CA 0.176 45.266 45.100 -0.017 0.000 0.652 56 G HN 0.243 nan 8.290 nan 0.000 0.531 57 R N 0.797 121.366 120.500 0.115 0.000 2.357 57 R HA 0.721 5.061 4.340 0.000 0.000 0.296 57 R C 0.036 176.400 176.300 0.106 0.000 1.052 57 R CA 0.621 56.815 56.100 0.157 0.000 0.988 57 R CB 0.949 31.390 30.300 0.236 0.000 1.025 57 R HN 0.793 nan 8.270 nan 0.000 0.469 58 A N 4.444 127.335 122.820 0.118 0.000 2.401 58 A HA 0.593 4.913 4.320 0.000 0.000 0.310 58 A C -1.040 176.532 177.584 -0.020 0.000 1.075 58 A CA -0.858 51.188 52.037 0.015 0.000 0.746 58 A CB 1.330 20.274 19.000 -0.093 0.000 1.277 58 A HN 0.792 nan 8.150 nan 0.000 0.425 59 N N -0.074 118.537 118.700 -0.148 0.000 2.265 59 N HA 0.662 5.402 4.740 0.000 0.000 0.300 59 N C -1.799 173.504 175.510 -0.345 0.000 1.148 59 N CA -0.049 52.986 53.050 -0.026 0.000 0.772 59 N CB 1.619 40.222 38.487 0.193 0.000 1.434 59 N HN 0.572 nan 8.380 nan 0.000 0.481 60 Y N -0.573 119.820 120.300 0.155 0.000 2.545 60 Y HA 0.294 4.844 4.550 0.000 0.000 0.348 60 Y C 0.529 176.547 175.900 0.198 0.000 1.002 60 Y CA -1.100 57.026 58.100 0.044 0.000 1.039 60 Y CB 1.057 39.520 38.460 0.005 0.000 1.271 60 Y HN 0.397 nan 8.280 nan 0.000 0.467 61 N N 2.008 120.887 118.700 0.300 0.000 2.440 61 N HA -0.042 4.698 4.740 0.000 0.000 0.265 61 N C 0.311 175.989 175.510 0.280 0.000 1.239 61 N CA 0.540 53.845 53.050 0.425 0.000 0.909 61 N CB 0.613 39.316 38.487 0.361 0.000 1.066 61 N HN 0.827 nan 8.380 nan 0.000 0.474 62 E N 2.768 123.117 120.200 0.248 0.000 2.371 62 E HA -0.052 4.298 4.350 0.000 0.000 0.194 62 E C 0.703 177.382 176.600 0.132 0.000 1.012 62 E CA 0.569 57.068 56.400 0.166 0.000 0.860 62 E CB 0.277 30.061 29.700 0.140 0.000 0.811 62 E HN 0.625 nan 8.360 nan 0.000 0.502 63 K N 0.982 121.471 120.400 0.149 0.000 2.432 63 K HA 0.063 4.383 4.320 0.000 0.000 0.196 63 K C 1.080 177.745 176.600 0.108 0.000 1.038 63 K CA 0.450 56.809 56.287 0.119 0.000 0.986 63 K CB -0.072 32.504 32.500 0.127 0.000 0.782 63 K HN 0.241 nan 8.250 nan 0.000 0.485 64 I N -4.211 116.428 120.570 0.116 0.000 2.892 64 I HA 0.339 4.509 4.170 0.000 0.000 0.306 64 I C -0.364 175.796 176.117 0.072 0.000 1.078 64 I CA -1.434 59.924 61.300 0.096 0.000 1.032 64 I CB 1.261 39.329 38.000 0.113 0.000 1.229 64 I HN -0.220 nan 8.210 nan 0.000 0.435 65 Q N 3.120 122.953 119.800 0.055 0.000 2.300 65 Q HA 0.133 4.473 4.340 0.000 0.000 0.280 65 Q C -0.059 175.950 176.000 0.014 0.000 1.033 65 Q CA -0.102 55.719 55.803 0.030 0.000 0.903 65 Q CB 0.212 28.965 28.738 0.026 0.000 1.195 65 Q HN 0.689 nan 8.270 nan 0.000 0.386 66 K N 2.140 122.527 120.400 -0.022 0.000 2.336 66 K HA 0.074 4.394 4.320 0.000 0.000 0.290 66 K C -0.088 176.459 176.600 -0.089 0.000 1.067 66 K CA -0.201 56.039 56.287 -0.078 0.000 0.962 66 K CB 0.307 32.709 32.500 -0.164 0.000 1.008 66 K HN 0.607 nan 8.250 nan 0.000 0.467 67 K N 1.745 122.104 120.400 -0.068 0.000 2.380 67 K HA 0.164 4.484 4.320 0.000 0.000 0.198 67 K C 0.125 176.656 176.600 -0.115 0.000 1.070 67 K CA 0.001 56.244 56.287 -0.073 0.000 1.040 67 K CB 1.226 33.708 32.500 -0.030 0.000 0.903 67 K HN 0.521 nan 8.250 nan 0.000 0.549 68 A N 0.968 123.714 122.820 -0.123 0.000 2.311 68 A HA 0.697 5.017 4.320 0.000 0.000 0.334 68 A C -0.655 176.852 177.584 -0.128 0.000 1.139 68 A CA -0.276 51.682 52.037 -0.131 0.000 0.830 68 A CB 1.123 20.063 19.000 -0.101 0.000 1.234 68 A HN -0.002 nan 8.150 nan 0.000 0.483 69 T N 1.989 116.498 114.554 -0.075 0.000 2.949 69 T HA 0.481 4.831 4.350 0.000 0.000 0.300 69 T C -0.742 173.980 174.700 0.036 0.000 0.988 69 T CA -0.164 61.941 62.100 0.007 0.000 0.993 69 T CB 0.410 69.239 68.868 -0.065 0.000 0.984 69 T HN 0.477 nan 8.240 nan 0.000 0.442 70 L N 3.756 125.078 121.223 0.165 0.000 2.307 70 L HA 0.797 5.137 4.340 0.000 0.000 0.282 70 L C 0.792 177.713 176.870 0.085 0.000 1.051 70 L CA -0.729 54.136 54.840 0.041 0.000 0.804 70 L CB 1.461 43.516 42.059 -0.008 0.000 1.197 70 L HN 0.740 nan 8.230 nan 0.000 0.431 71 T N -0.473 114.149 114.554 0.114 0.000 2.812 71 T HA 0.903 5.253 4.350 0.000 0.000 0.294 71 T C -0.903 173.935 174.700 0.230 0.000 1.159 71 T CA -0.829 61.349 62.100 0.131 0.000 1.008 71 T CB 2.335 71.250 68.868 0.078 0.000 1.289 71 T HN 0.787 nan 8.240 nan 0.000 0.514 72 A N 0.579 123.519 122.820 0.200 0.000 2.547 72 A HA 0.660 4.980 4.320 0.000 0.000 0.297 72 A C -1.623 176.076 177.584 0.191 0.000 1.056 72 A CA -0.710 51.457 52.037 0.217 0.000 0.688 72 A CB 1.751 20.807 19.000 0.093 0.000 1.282 72 A HN 0.906 nan 8.150 nan 0.000 0.400 73 D N 2.314 122.862 120.400 0.247 0.000 2.454 73 D HA 0.447 5.087 4.640 0.000 0.000 0.225 73 D C 1.192 177.543 176.300 0.085 0.000 1.081 73 D CA 0.284 54.390 54.000 0.176 0.000 0.864 73 D CB 1.492 42.463 40.800 0.285 0.000 1.040 73 D HN 0.661 nan 8.370 nan 0.000 0.517 74 K N 2.036 122.459 120.400 0.040 0.000 2.103 74 K HA -0.179 4.141 4.320 0.000 0.000 0.207 74 K C 1.972 178.576 176.600 0.007 0.000 1.048 74 K CA 2.034 58.327 56.287 0.010 0.000 0.930 74 K CB -0.915 31.582 32.500 -0.006 0.000 0.716 74 K HN 0.583 nan 8.250 nan 0.000 0.444 75 S N 0.915 116.625 115.700 0.016 0.000 2.355 75 S HA -0.137 4.333 4.470 0.000 0.000 0.222 75 S C 2.226 176.833 174.600 0.012 0.000 1.031 75 S CA 1.686 59.892 58.200 0.010 0.000 0.993 75 S CB -0.465 62.742 63.200 0.012 0.000 0.859 75 S HN 0.860 nan 8.310 nan 0.000 0.453 76 S N 0.378 116.097 115.700 0.032 0.000 2.605 76 S HA 0.300 4.770 4.470 0.000 0.000 0.217 76 S C 0.553 175.154 174.600 0.001 0.000 0.958 76 S CA 0.227 58.444 58.200 0.028 0.000 0.919 76 S CB -0.626 62.615 63.200 0.068 0.000 0.780 76 S HN 0.494 nan 8.310 nan 0.000 0.507 77 S N 1.067 116.763 115.700 -0.007 0.000 3.559 77 S HA -0.130 4.340 4.470 0.000 0.000 0.369 77 S C -0.023 174.537 174.600 -0.067 0.000 0.987 77 S CA 1.023 59.201 58.200 -0.036 0.000 1.187 77 S CB -2.125 61.045 63.200 -0.051 0.000 0.914 77 S HN 0.792 nan 8.310 nan 0.000 0.480 78 T N 1.360 115.871 114.554 -0.071 0.000 2.824 78 T HA 0.713 5.063 4.350 0.000 0.000 0.282 78 T C 0.046 174.559 174.700 -0.312 0.000 0.993 78 T CA 0.013 61.968 62.100 -0.241 0.000 0.967 78 T CB 1.895 70.556 68.868 -0.346 0.000 0.960 78 T HN 0.515 nan 8.240 nan 0.000 0.441 79 A N 2.795 125.415 122.820 -0.333 0.000 2.312 79 A HA 0.899 5.219 4.320 0.000 0.000 0.326 79 A C -1.142 176.309 177.584 -0.221 0.000 1.172 79 A CA -0.571 51.410 52.037 -0.094 0.000 0.821 79 A CB 0.393 19.451 19.000 0.097 0.000 1.166 79 A HN 0.701 nan 8.150 nan 0.000 0.493 80 F N 0.330 120.395 119.950 0.192 0.000 2.563 80 F HA 0.678 5.205 4.527 0.000 0.000 0.316 80 F C 0.031 175.700 175.800 -0.219 0.000 1.076 80 F CA -0.550 57.479 58.000 0.048 0.000 0.921 80 F CB 2.436 41.425 39.000 -0.019 0.000 1.209 80 F HN 0.526 nan 8.300 nan 0.000 0.462 81 M N 2.959 122.344 119.600 -0.359 0.000 2.106 81 M HA 0.403 4.883 4.480 0.000 0.000 0.288 81 M C -1.466 174.588 176.300 -0.410 0.000 0.941 81 M CA -0.756 54.123 55.300 -0.701 0.000 0.934 81 M CB 1.438 33.052 32.600 -1.643 0.000 1.551 81 M HN 0.658 nan 8.290 nan 0.000 0.437 82 Q N 4.859 124.501 119.800 -0.263 0.000 2.322 82 Q HA 0.521 4.861 4.340 0.000 0.000 0.256 82 Q C -1.970 173.899 176.000 -0.218 0.000 0.960 82 Q CA 0.023 55.707 55.803 -0.199 0.000 0.934 82 Q CB 0.814 29.470 28.738 -0.136 0.000 1.200 82 Q HN 0.837 nan 8.270 nan 0.000 0.435 83 L N 3.281 124.364 121.223 -0.234 0.000 2.282 83 L HA 0.577 4.917 4.340 0.000 0.000 0.288 83 L C -0.169 176.615 176.870 -0.144 0.000 1.033 83 L CA -0.654 54.056 54.840 -0.217 0.000 0.807 83 L CB 1.487 43.367 42.059 -0.298 0.000 1.209 83 L HN 0.765 nan 8.230 nan 0.000 0.423 84 S N 0.372 116.004 115.700 -0.112 0.000 2.566 84 S HA 0.514 4.984 4.470 0.000 0.000 0.298 84 S C 0.015 174.581 174.600 -0.058 0.000 1.083 84 S CA -0.693 57.458 58.200 -0.082 0.000 0.978 84 S CB 1.812 64.965 63.200 -0.079 0.000 1.073 84 S HN 0.574 nan 8.310 nan 0.000 0.491 85 S N 0.890 116.564 115.700 -0.043 0.000 3.405 85 S HA -0.124 4.346 4.470 0.000 0.000 0.373 85 S C 0.134 174.724 174.600 -0.017 0.000 0.939 85 S CA 0.345 58.529 58.200 -0.027 0.000 1.295 85 S CB -1.999 61.186 63.200 -0.026 0.000 0.919 85 S HN 0.656 nan 8.310 nan 0.000 0.535 86 L N 1.172 122.387 121.223 -0.014 0.000 2.439 86 L HA 0.599 4.939 4.340 0.000 0.000 0.261 86 L C 1.170 178.051 176.870 0.019 0.000 1.153 86 L CA -0.304 54.538 54.840 0.003 0.000 0.808 86 L CB 0.783 42.843 42.059 0.002 0.000 1.126 86 L HN 0.573 nan 8.230 nan 0.000 0.460 87 T N -3.624 110.950 114.554 0.033 0.000 2.858 87 T HA 0.213 4.563 4.350 0.000 0.000 0.285 87 T C 0.892 175.622 174.700 0.051 0.000 1.052 87 T CA -0.085 62.037 62.100 0.037 0.000 1.009 87 T CB 1.466 70.354 68.868 0.034 0.000 1.241 87 T HN 0.604 nan 8.240 nan 0.000 0.542 88 S N -0.859 114.871 115.700 0.051 0.000 2.469 88 S HA -0.030 4.440 4.470 0.000 0.000 0.238 88 S C 2.014 176.648 174.600 0.057 0.000 0.998 88 S CA 1.355 59.590 58.200 0.059 0.000 0.957 88 S CB -1.327 61.906 63.200 0.056 0.000 0.764 88 S HN 1.068 nan 8.310 nan 0.000 0.514 89 E N 1.693 121.926 120.200 0.055 0.000 2.338 89 E HA -0.092 4.258 4.350 0.000 0.000 0.197 89 E C 1.433 178.076 176.600 0.073 0.000 1.007 89 E CA 1.220 57.654 56.400 0.057 0.000 0.849 89 E CB -0.814 28.921 29.700 0.058 0.000 0.774 89 E HN 0.791 nan 8.360 nan 0.000 0.506 90 D N 0.054 120.508 120.400 0.090 0.000 2.339 90 D HA 0.067 4.707 4.640 0.000 0.000 0.217 90 D C -0.001 176.411 176.300 0.186 0.000 1.050 90 D CA 0.159 54.249 54.000 0.150 0.000 0.856 90 D CB 0.374 41.249 40.800 0.125 0.000 0.922 90 D HN 0.196 nan 8.370 nan 0.000 0.518 91 S N 0.719 116.484 115.700 0.109 0.000 2.510 91 S HA 0.487 4.957 4.470 0.000 0.000 0.279 91 S C 0.308 174.922 174.600 0.024 0.000 1.284 91 S CA -0.276 57.979 58.200 0.091 0.000 1.059 91 S CB 1.195 64.433 63.200 0.064 0.000 0.901 91 S HN 0.372 nan 8.310 nan 0.000 0.491 92 A N 3.071 125.893 122.820 0.003 0.000 2.415 92 A HA 0.542 4.862 4.320 0.000 0.000 0.294 92 A C -1.464 175.985 177.584 -0.226 0.000 1.019 92 A CA -0.736 51.195 52.037 -0.177 0.000 0.603 92 A CB 0.401 19.193 19.000 -0.347 0.000 1.382 92 A HN 0.520 nan 8.150 nan 0.000 0.483 93 V N 0.826 120.554 119.914 -0.310 0.000 2.407 93 V HA 0.486 4.606 4.120 0.000 0.000 0.278 93 V C -1.192 174.613 176.094 -0.482 0.000 1.037 93 V CA 0.038 62.141 62.300 -0.327 0.000 0.900 93 V CB 0.693 32.291 31.823 -0.375 0.000 0.983 93 V HN 0.638 nan 8.190 nan 0.000 0.459 94 Y N 4.400 124.593 120.300 -0.178 0.000 2.328 94 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 94 Y C -0.329 175.553 175.900 -0.030 0.000 0.966 94 Y CA -0.525 57.581 58.100 0.009 0.000 1.136 94 Y CB 1.219 39.758 38.460 0.132 0.000 1.170 94 Y HN 0.529 nan 8.280 nan 0.000 0.470 95 Y N 1.927 122.399 120.300 0.288 0.000 2.457 95 Y HA 0.564 5.114 4.550 0.000 0.000 0.333 95 Y C 0.345 176.185 175.900 -0.101 0.000 1.119 95 Y CA -1.288 56.908 58.100 0.160 0.000 1.143 95 Y CB 1.242 39.882 38.460 0.301 0.000 1.230 95 Y HN 0.673 nan 8.280 nan 0.000 0.469 96 c N 0.540 118.999 118.600 -0.236 0.000 2.454 96 c HA 1.026 5.596 4.570 0.000 0.000 0.336 96 c C -0.191 173.578 174.090 -0.534 0.000 1.189 96 c CA -0.843 54.990 56.329 -0.826 0.000 1.877 96 c CB 0.402 42.126 42.510 -1.311 0.000 2.348 96 c HN 1.024 nan 8.230 nan 0.000 0.508 97 A N 2.385 124.806 122.820 -0.666 0.000 2.539 97 A HA 0.886 5.206 4.320 0.000 0.000 0.296 97 A C -0.878 176.485 177.584 -0.369 0.000 1.073 97 A CA -0.660 50.947 52.037 -0.716 0.000 0.700 97 A CB 1.373 19.427 19.000 -1.577 0.000 1.296 97 A HN 1.087 nan 8.150 nan 0.000 0.405 98 R N 1.383 121.758 120.500 -0.208 0.000 2.445 98 R HA 0.510 4.850 4.340 0.000 0.000 0.308 98 R C -1.094 175.262 176.300 0.094 0.000 0.961 98 R CA -0.217 55.881 56.100 -0.004 0.000 0.862 98 R CB 1.250 31.545 30.300 -0.008 0.000 1.144 98 R HN 0.825 nan 8.270 nan 0.000 0.447 99 E N 4.202 124.528 120.200 0.209 0.000 2.210 99 E HA 0.216 4.566 4.350 0.000 0.000 0.266 99 E C -0.292 176.382 176.600 0.124 0.000 0.883 99 E CA -0.697 55.768 56.400 0.109 0.000 0.761 99 E CB 1.159 30.952 29.700 0.156 0.000 1.156 99 E HN 0.558 nan 8.360 nan 0.000 0.412 100 R N 2.284 122.769 120.500 -0.026 0.000 2.346 100 R HA 0.108 4.448 4.340 0.000 0.000 0.225 100 R C 0.946 177.281 176.300 0.058 0.000 0.987 100 R CA 0.682 56.816 56.100 0.056 0.000 1.106 100 R CB -0.287 30.017 30.300 0.007 0.000 1.090 100 R HN 0.849 nan 8.270 nan 0.000 0.502 101 G N 2.032 110.883 108.800 0.084 0.000 2.159 101 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 101 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 101 G C 0.036 174.878 174.900 -0.097 0.000 0.977 101 G CA 0.479 45.620 45.100 0.067 0.000 0.652 101 G HN 0.496 nan 8.290 nan 0.000 0.531 102 D N -1.044 119.227 120.400 -0.215 0.000 2.462 102 D HA 0.451 5.091 4.640 0.000 0.000 0.221 102 D C 1.685 177.820 176.300 -0.274 0.000 1.173 102 D CA 0.360 54.225 54.000 -0.224 0.000 0.831 102 D CB -0.238 40.454 40.800 -0.180 0.000 1.001 102 D HN 1.447 nan 8.370 nan 0.000 0.499 103 G N 0.032 108.625 108.800 -0.345 0.000 2.241 103 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 103 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 103 G C 0.033 174.659 174.900 -0.457 0.000 0.998 103 G CA 0.326 45.218 45.100 -0.346 0.000 0.621 103 G HN 0.558 nan 8.290 nan 0.000 0.519 104 Y N -0.988 119.072 120.300 -0.400 0.000 2.549 104 Y HA 0.779 5.329 4.550 0.000 0.000 0.339 104 Y C -0.165 175.468 175.900 -0.446 0.000 1.053 104 Y CA -3.021 54.785 58.100 -0.491 0.000 1.105 104 Y CB 0.882 39.209 38.460 -0.222 0.000 1.258 104 Y HN -0.001 nan 8.280 nan 0.000 0.478 105 F N 1.763 121.761 119.950 0.081 0.000 2.406 105 F HA 0.522 5.049 4.527 0.000 0.000 0.358 105 F C 1.200 177.090 175.800 0.150 0.000 1.161 105 F CA -0.500 57.441 58.000 -0.098 0.000 1.185 105 F CB 1.011 39.765 39.000 -0.410 0.000 1.421 105 F HN 0.900 nan 8.300 nan 0.000 0.576 106 A N 2.654 125.660 122.820 0.310 0.000 1.933 106 A HA 0.022 4.342 4.320 0.000 0.000 0.218 106 A C 0.805 178.556 177.584 0.278 0.000 1.175 106 A CA 1.543 53.783 52.037 0.339 0.000 0.628 106 A CB -0.272 18.901 19.000 0.289 0.000 0.814 106 A HN 0.529 nan 8.150 nan 0.000 0.444 107 V N -6.271 113.755 119.914 0.186 0.000 2.841 107 V HA 0.768 4.888 4.120 0.000 0.000 0.310 107 V C -1.497 174.648 176.094 0.086 0.000 1.090 107 V CA -1.411 61.007 62.300 0.197 0.000 0.930 107 V CB 1.250 33.143 31.823 0.117 0.000 1.014 107 V HN 0.344 nan 8.190 nan 0.000 0.425 108 W N 1.409 122.704 121.300 -0.010 0.000 2.781 108 W HA 0.853 5.513 4.660 0.000 0.000 0.345 108 W C 0.667 177.172 176.519 -0.025 0.000 1.085 108 W CA -0.136 57.175 57.345 -0.056 0.000 1.198 108 W CB 2.163 31.551 29.460 -0.120 0.000 1.423 108 W HN 1.043 nan 8.180 nan 0.000 0.532 109 G N 0.180 109.112 108.800 0.220 0.000 2.580 109 G HA2 0.452 4.412 3.960 0.000 0.000 0.278 109 G HA3 0.452 4.412 3.960 0.000 0.000 0.278 109 G C 0.599 175.665 174.900 0.277 0.000 1.212 109 G CA -0.102 45.092 45.100 0.156 0.000 0.939 109 G HN 0.711 nan 8.290 nan 0.000 0.513 110 A N -1.108 121.821 122.820 0.182 0.000 2.119 110 A HA 0.508 4.828 4.320 0.000 0.000 0.217 110 A C 1.511 179.210 177.584 0.192 0.000 1.153 110 A CA 1.508 53.656 52.037 0.185 0.000 0.692 110 A CB -0.880 18.169 19.000 0.082 0.000 0.799 110 A HN 2.569 nan 8.150 nan 0.000 0.458 111 G N -2.175 106.688 108.800 0.105 0.000 2.719 111 G HA2 0.060 4.020 3.960 0.000 0.000 0.686 111 G HA3 0.060 4.020 3.960 0.000 0.000 0.686 111 G C -0.458 174.365 174.900 -0.128 0.000 1.201 111 G CA -0.345 44.620 45.100 -0.224 0.000 0.768 111 G HN 0.630 nan 8.290 nan 0.000 0.629 112 T N 2.247 116.753 114.554 -0.080 0.000 2.772 112 T HA 0.598 4.948 4.350 0.000 0.000 0.288 112 T C 0.485 175.186 174.700 0.002 0.000 0.994 112 T CA -0.103 61.995 62.100 -0.004 0.000 0.951 112 T CB 1.344 70.258 68.868 0.077 0.000 0.933 112 T HN 0.757 nan 8.240 nan 0.000 0.447 113 T N 3.671 118.201 114.554 -0.040 0.000 2.727 113 T HA 0.318 4.668 4.350 0.000 0.000 0.295 113 T C 0.262 174.966 174.700 0.007 0.000 0.915 113 T CA -0.338 61.739 62.100 -0.038 0.000 1.066 113 T CB 0.173 68.993 68.868 -0.081 0.000 0.891 113 T HN 0.303 nan 8.240 nan 0.000 0.516 114 V N 4.748 124.715 119.914 0.089 0.000 2.370 114 V HA 0.390 4.510 4.120 0.000 0.000 0.279 114 V C 0.468 176.601 176.094 0.065 0.000 1.029 114 V CA -0.634 61.722 62.300 0.094 0.000 0.870 114 V CB 1.631 33.567 31.823 0.189 0.000 0.984 114 V HN 0.878 nan 8.190 nan 0.000 0.451 115 T N 4.550 119.115 114.554 0.018 0.000 2.786 115 T HA 0.445 4.795 4.350 0.000 0.000 0.283 115 T C -0.291 174.447 174.700 0.063 0.000 0.992 115 T CA -0.327 61.787 62.100 0.024 0.000 0.954 115 T CB 1.529 70.359 68.868 -0.063 0.000 0.934 115 T HN 0.316 nan 8.240 nan 0.000 0.440 116 V N 3.715 123.683 119.914 0.090 0.000 2.304 116 V HA 0.657 4.777 4.120 0.000 0.000 0.269 116 V C 0.185 176.355 176.094 0.127 0.000 1.036 116 V CA -0.168 62.186 62.300 0.091 0.000 0.840 116 V CB 0.702 32.570 31.823 0.074 0.000 1.036 116 V HN 0.918 nan 8.190 nan 0.000 0.466 117 S N 2.933 118.727 115.700 0.156 0.000 2.596 117 S HA 0.446 4.916 4.470 0.000 0.000 0.270 117 S C 0.719 175.404 174.600 0.142 0.000 1.155 117 S CA -0.171 58.141 58.200 0.187 0.000 0.827 117 S CB 2.377 65.806 63.200 0.382 0.000 1.130 117 S HN 0.495 nan 8.310 nan 0.000 0.467 118 S N 1.172 116.920 115.700 0.081 0.000 2.503 118 S HA 0.363 4.833 4.470 0.000 0.000 0.217 118 S C 0.981 175.595 174.600 0.023 0.000 0.999 118 S CA 0.328 58.554 58.200 0.043 0.000 0.914 118 S CB -0.174 63.032 63.200 0.010 0.000 0.782 118 S HN 0.959 nan 8.310 nan 0.000 0.520 119 A N 1.995 124.801 122.820 -0.023 0.000 2.455 119 A HA 0.512 4.832 4.320 0.000 0.000 0.244 119 A C 0.512 178.115 177.584 0.031 0.000 1.099 119 A CA 0.122 52.065 52.037 -0.157 0.000 0.786 119 A CB -0.121 18.465 19.000 -0.690 0.000 1.051 119 A HN 0.446 nan 8.150 nan 0.000 0.508 120 K N 0.168 120.572 120.400 0.007 0.000 2.123 120 K HA 0.614 4.934 4.320 0.000 0.000 0.248 120 K C 0.116 176.878 176.600 0.269 0.000 0.969 120 K CA -0.096 56.265 56.287 0.123 0.000 0.882 120 K CB 0.380 32.916 32.500 0.060 0.000 1.080 120 K HN 0.811 nan 8.250 nan 0.000 0.441 121 T N 2.382 117.090 114.554 0.258 0.000 2.870 121 T HA 0.372 4.723 4.350 0.000 0.000 0.300 121 T C -0.269 174.586 174.700 0.259 0.000 0.989 121 T CA 0.314 62.595 62.100 0.302 0.000 1.139 121 T CB 0.235 69.223 68.868 0.199 0.000 0.920 121 T HN 0.568 nan 8.240 nan 0.000 0.537 122 T N 6.483 121.229 114.554 0.320 0.000 2.949 122 T HA 0.407 4.757 4.350 0.000 0.000 0.300 122 T C -2.573 172.220 174.700 0.155 0.000 0.988 122 T CA -1.174 61.051 62.100 0.208 0.000 0.993 122 T CB 1.835 70.804 68.868 0.167 0.000 0.984 122 T HN 0.337 nan 8.240 nan 0.000 0.442 123 P HA 0.293 nan 4.420 nan 0.000 0.272 123 P C -2.736 174.525 177.300 -0.064 0.000 1.230 123 P CA -1.487 61.612 63.100 -0.002 0.000 0.788 123 P CB -0.004 31.734 31.700 0.063 0.000 0.949 124 P HA 0.170 nan 4.420 nan 0.000 0.282 124 P C -0.596 176.638 177.300 -0.110 0.000 1.259 124 P CA -0.329 62.733 63.100 -0.063 0.000 0.826 124 P CB 0.782 32.408 31.700 -0.124 0.000 1.064 125 S N 0.464 116.071 115.700 -0.154 0.000 2.457 125 S HA 0.352 4.822 4.470 0.000 0.000 0.289 125 S C -0.072 174.191 174.600 -0.560 0.000 1.163 125 S CA -0.560 57.425 58.200 -0.358 0.000 1.078 125 S CB 0.564 63.527 63.200 -0.394 0.000 0.987 125 S HN 0.191 nan 8.310 nan 0.000 0.482 126 V N 5.114 124.717 119.914 -0.517 0.000 2.334 126 V HA 0.398 4.519 4.120 0.000 0.000 0.281 126 V C -1.253 174.631 176.094 -0.351 0.000 1.016 126 V CA -0.664 61.409 62.300 -0.378 0.000 0.832 126 V CB 0.016 31.722 31.823 -0.195 0.000 0.999 126 V HN 0.743 nan 8.190 nan 0.000 0.439 127 Y N 6.265 126.589 120.300 0.040 0.000 2.409 127 Y HA 0.598 5.148 4.550 0.000 0.000 0.339 127 Y C -2.058 173.882 175.900 0.067 0.000 1.033 127 Y CA -3.296 54.834 58.100 0.050 0.000 1.094 127 Y CB 1.524 40.014 38.460 0.051 0.000 1.210 127 Y HN 0.398 nan 8.280 nan 0.000 0.456 128 P HA 0.289 nan 4.420 nan 0.000 0.277 128 P C -1.007 176.400 177.300 0.178 0.000 1.240 128 P CA -0.251 62.965 63.100 0.193 0.000 0.798 128 P CB 1.610 33.417 31.700 0.179 0.000 0.979 129 L N 1.523 122.844 121.223 0.163 0.000 2.401 129 L HA 0.571 4.911 4.340 0.000 0.000 0.263 129 L C 0.113 177.024 176.870 0.069 0.000 1.004 129 L CA -0.612 54.298 54.840 0.116 0.000 0.881 129 L CB 1.325 43.454 42.059 0.117 0.000 1.219 129 L HN 0.386 nan 8.230 nan 0.000 0.441 130 A N 4.483 127.357 122.820 0.089 0.000 2.340 130 A HA 0.941 5.261 4.320 0.000 0.000 0.331 130 A C -2.372 175.264 177.584 0.086 0.000 1.140 130 A CA -1.322 50.773 52.037 0.097 0.000 0.801 130 A CB 0.840 19.986 19.000 0.243 0.000 1.234 130 A HN 0.411 nan 8.150 nan 0.000 0.469 131 P HA 0.272 nan 4.420 nan 0.000 0.272 131 P C 0.468 177.825 177.300 0.094 0.000 1.223 131 P CA 0.157 63.300 63.100 0.071 0.000 0.784 131 P CB 0.635 32.374 31.700 0.065 0.000 0.923 132 G N 0.403 109.241 108.800 0.065 0.000 2.651 132 G HA2 0.198 4.158 3.960 0.000 0.000 0.260 132 G HA3 0.198 4.158 3.960 0.000 0.000 0.260 132 G C 1.192 176.128 174.900 0.061 0.000 1.216 132 G CA 0.004 45.138 45.100 0.057 0.000 0.913 132 G HN 0.554 nan 8.290 nan 0.000 0.535 133 S N -0.944 114.785 115.700 0.049 0.000 2.447 133 S HA 0.046 4.516 4.470 0.000 0.000 0.233 133 S C 2.076 176.698 174.600 0.037 0.000 1.006 133 S CA 1.166 59.392 58.200 0.043 0.000 0.957 133 S CB -0.001 63.218 63.200 0.032 0.000 0.773 133 S HN 0.929 nan 8.310 nan 0.000 0.507 134 A N 0.982 123.821 122.820 0.032 0.000 2.195 134 A HA 0.720 5.040 4.320 0.000 0.000 0.210 134 A C 1.201 178.802 177.584 0.029 0.000 1.165 134 A CA 0.253 52.306 52.037 0.026 0.000 0.806 134 A CB -0.614 18.398 19.000 0.020 0.000 0.847 134 A HN 0.733 nan 8.150 nan 0.000 0.482 135 A N 0.319 123.161 122.820 0.036 0.000 2.484 135 A HA 0.504 4.824 4.320 0.000 0.000 0.268 135 A C 0.554 178.161 177.584 0.039 0.000 1.114 135 A CA 0.587 52.645 52.037 0.036 0.000 0.780 135 A CB -0.617 18.408 19.000 0.041 0.000 1.061 135 A HN 0.916 nan 8.150 nan 0.000 0.505 136 Q N 1.285 121.104 119.800 0.030 0.000 2.261 136 Q HA 0.600 4.940 4.340 0.000 0.000 0.252 136 Q C 0.231 176.250 176.000 0.032 0.000 0.915 136 Q CA 0.151 55.972 55.803 0.030 0.000 0.915 136 Q CB 0.400 29.152 28.738 0.022 0.000 1.204 136 Q HN 1.734 nan 8.270 nan 0.000 0.421 137 T N -0.062 114.515 114.554 0.038 0.000 2.918 137 T HA 0.753 5.103 4.350 0.000 0.000 0.286 137 T C 0.521 175.238 174.700 0.029 0.000 1.026 137 T CA 0.092 62.215 62.100 0.038 0.000 1.031 137 T CB 0.549 69.454 68.868 0.062 0.000 1.046 137 T HN 1.194 nan 8.240 nan 0.000 0.479 138 N N -0.112 118.601 118.700 0.022 0.000 3.117 138 N HA 0.528 5.268 4.740 0.000 0.000 0.332 138 N C 1.700 177.220 175.510 0.018 0.000 1.385 138 N CA 0.561 53.621 53.050 0.017 0.000 0.683 138 N CB -0.335 38.158 38.487 0.010 0.000 1.272 138 N HN 0.507 nan 8.380 nan 0.000 0.522 139 S N -0.186 115.520 115.700 0.011 0.000 2.419 139 S HA 0.086 4.556 4.470 0.000 0.000 0.233 139 S C 0.392 174.996 174.600 0.007 0.000 1.016 139 S CA 1.060 59.266 58.200 0.010 0.000 0.974 139 S CB -0.216 62.986 63.200 0.004 0.000 0.786 139 S HN 0.610 nan 8.310 nan 0.000 0.492 140 M N 0.367 119.967 119.600 -0.000 0.000 2.644 140 M HA 0.574 5.054 4.480 0.000 0.000 0.304 140 M C -0.695 175.593 176.300 -0.019 0.000 1.215 140 M CA -0.784 54.507 55.300 -0.016 0.000 0.871 140 M CB 1.645 34.224 32.600 -0.034 0.000 1.740 140 M HN -0.097 nan 8.290 nan 0.000 0.464 141 V N 0.848 120.733 119.914 -0.049 0.000 2.735 141 V HA 0.714 4.835 4.120 0.000 0.000 0.310 141 V C -0.951 175.036 176.094 -0.179 0.000 1.061 141 V CA -0.109 62.143 62.300 -0.081 0.000 0.913 141 V CB 2.357 34.154 31.823 -0.043 0.000 1.005 141 V HN 0.954 nan 8.190 nan 0.000 0.428 142 T N 7.898 122.343 114.554 -0.182 0.000 2.779 142 T HA 0.684 5.034 4.350 0.000 0.000 0.280 142 T C -0.445 174.086 174.700 -0.281 0.000 0.987 142 T CA -0.178 61.793 62.100 -0.215 0.000 0.966 142 T CB 0.957 69.758 68.868 -0.112 0.000 0.933 142 T HN 0.557 nan 8.240 nan 0.000 0.442 143 L N 1.549 122.546 121.223 -0.375 0.000 2.230 143 L HA 1.009 5.349 4.340 0.000 0.000 0.255 143 L C 0.596 177.323 176.870 -0.237 0.000 1.039 143 L CA -1.077 53.546 54.840 -0.361 0.000 0.846 143 L CB 2.107 43.830 42.059 -0.560 0.000 1.419 143 L HN 0.827 nan 8.230 nan 0.000 0.435 144 G N -0.894 107.897 108.800 -0.016 0.000 2.430 144 G HA2 0.525 4.485 3.960 0.000 0.000 0.300 144 G HA3 0.525 4.485 3.960 0.000 0.000 0.300 144 G C -1.921 173.238 174.900 0.432 0.000 1.330 144 G CA -0.255 44.996 45.100 0.252 0.000 0.813 144 G HN 0.925 nan 8.290 nan 0.000 0.487 145 C N -1.089 118.465 119.300 0.422 0.000 2.686 145 C HA 0.812 5.272 4.460 0.000 0.000 0.318 145 C C -0.777 174.328 174.990 0.191 0.000 1.160 145 C CA -1.114 58.050 59.018 0.243 0.000 1.396 145 C CB 0.550 28.340 27.740 0.085 0.000 1.924 145 C HN 1.019 nan 8.230 nan 0.000 0.471 146 L N 3.824 125.150 121.223 0.171 0.000 2.264 146 L HA 0.749 5.089 4.340 0.000 0.000 0.289 146 L C -0.412 176.513 176.870 0.091 0.000 1.044 146 L CA -0.109 54.834 54.840 0.173 0.000 0.807 146 L CB 1.320 43.528 42.059 0.248 0.000 1.192 146 L HN 0.729 nan 8.230 nan 0.000 0.425 147 V N 6.285 126.263 119.914 0.106 0.000 2.326 147 V HA 0.511 4.631 4.120 0.000 0.000 0.281 147 V C -0.190 176.024 176.094 0.200 0.000 1.015 147 V CA -0.652 61.694 62.300 0.078 0.000 0.823 147 V CB 0.752 32.608 31.823 0.055 0.000 1.009 147 V HN 0.859 nan 8.190 nan 0.000 0.436 148 K N 2.209 122.688 120.400 0.131 0.000 2.480 148 K HA 0.831 5.151 4.320 0.000 0.000 0.258 148 K C 0.432 177.097 176.600 0.108 0.000 0.990 148 K CA -0.393 55.982 56.287 0.147 0.000 0.857 148 K CB 2.226 34.807 32.500 0.136 0.000 1.384 148 K HN 0.916 nan 8.250 nan 0.000 0.446 149 G N 0.947 109.771 108.800 0.040 0.000 2.225 149 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 149 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 149 G C -0.690 174.250 174.900 0.066 0.000 1.060 149 G CA 0.904 46.017 45.100 0.022 0.000 0.833 149 G HN 0.778 nan 8.290 nan 0.000 0.498 150 Y N -2.027 118.301 120.300 0.046 0.000 2.549 150 Y HA 0.889 5.439 4.550 0.000 0.000 0.339 150 Y C -0.596 175.468 175.900 0.273 0.000 1.053 150 Y CA -3.371 54.724 58.100 -0.007 0.000 1.105 150 Y CB 1.565 39.854 38.460 -0.285 0.000 1.258 150 Y HN 0.502 nan 8.280 nan 0.000 0.478 151 F N 3.554 123.694 119.950 0.317 0.000 2.669 151 F HA 0.590 5.117 4.527 0.000 0.000 0.315 151 F C -3.049 173.030 175.800 0.464 0.000 1.109 151 F CA -1.857 56.382 58.000 0.398 0.000 1.028 151 F CB 2.205 41.312 39.000 0.178 0.000 1.287 151 F HN 0.485 nan 8.300 nan 0.000 0.452 152 P HA 0.267 nan 4.420 nan 0.000 0.321 152 P C -0.951 176.337 177.300 -0.019 0.000 1.304 152 P CA -0.252 62.387 63.100 -0.768 0.000 0.759 152 P CB 1.243 32.345 31.700 -0.997 0.000 1.385 153 E N 0.170 120.233 120.200 -0.228 0.000 2.392 153 E HA 0.241 4.591 4.350 0.000 0.000 0.259 153 E C -1.800 174.731 176.600 -0.115 0.000 1.108 153 E CA -0.914 55.386 56.400 -0.167 0.000 0.916 153 E CB 0.042 29.507 29.700 -0.392 0.000 0.989 153 E HN 0.430 nan 8.360 nan 0.000 0.432 154 P HA 0.385 nan 4.420 nan 0.000 0.321 154 P C -1.111 176.130 177.300 -0.097 0.000 1.259 154 P CA -0.553 62.499 63.100 -0.080 0.000 0.864 154 P CB 1.505 33.149 31.700 -0.094 0.000 1.355 155 V N -4.795 115.016 119.914 -0.173 0.000 2.925 155 V HA 0.736 4.856 4.120 0.000 0.000 0.311 155 V C -0.753 175.254 176.094 -0.145 0.000 1.104 155 V CA -0.505 61.661 62.300 -0.223 0.000 0.954 155 V CB 1.434 32.963 31.823 -0.490 0.000 1.022 155 V HN 0.448 nan 8.190 nan 0.000 0.427 156 T N 3.226 117.705 114.554 -0.126 0.000 2.786 156 T HA 0.650 5.000 4.350 0.000 0.000 0.283 156 T C -0.464 174.164 174.700 -0.121 0.000 0.992 156 T CA -0.315 61.727 62.100 -0.097 0.000 0.954 156 T CB 1.333 70.154 68.868 -0.077 0.000 0.934 156 T HN 0.746 nan 8.240 nan 0.000 0.440 157 V N 4.589 124.434 119.914 -0.114 0.000 2.417 157 V HA 0.705 4.825 4.120 0.000 0.000 0.291 157 V C 0.558 176.543 176.094 -0.182 0.000 1.024 157 V CA -0.752 61.439 62.300 -0.181 0.000 0.861 157 V CB 1.496 33.224 31.823 -0.157 0.000 0.985 157 V HN 1.072 nan 8.190 nan 0.000 0.436 158 T N 0.455 114.840 114.554 -0.282 0.000 2.916 158 T HA 0.725 5.075 4.350 0.000 0.000 0.292 158 T C -1.384 173.070 174.700 -0.410 0.000 1.064 158 T CA -0.749 61.236 62.100 -0.193 0.000 1.011 158 T CB 1.840 70.652 68.868 -0.093 0.000 1.152 158 T HN 0.442 nan 8.240 nan 0.000 0.510 159 W N 0.866 122.150 121.300 -0.027 0.000 2.600 159 W HA 0.556 5.216 4.660 0.000 0.000 0.325 159 W C -0.111 176.400 176.519 -0.014 0.000 1.034 159 W CA -0.396 56.935 57.345 -0.023 0.000 1.226 159 W CB 0.913 30.351 29.460 -0.036 0.000 1.379 159 W HN 0.815 nan 8.180 nan 0.000 0.466 160 N N 2.039 120.840 118.700 0.168 0.000 2.727 160 N HA -0.232 4.508 4.740 0.000 0.000 0.251 160 N C 0.191 175.736 175.510 0.059 0.000 1.040 160 N CA 1.533 54.650 53.050 0.111 0.000 0.712 160 N CB -1.657 36.911 38.487 0.135 0.000 0.912 160 N HN 0.530 nan 8.380 nan 0.000 0.545 161 S N -2.621 113.089 115.700 0.015 0.000 3.473 161 S HA -0.170 4.300 4.470 0.000 0.000 0.339 161 S C 1.447 176.053 174.600 0.010 0.000 1.148 161 S CA 1.866 60.064 58.200 -0.002 0.000 0.969 161 S CB -1.512 61.690 63.200 0.003 0.000 0.936 161 S HN 1.675 nan 8.310 nan 0.000 0.530 162 G N -0.389 108.429 108.800 0.029 0.000 2.217 162 G HA2 -0.354 3.606 3.960 0.000 0.000 0.246 162 G HA3 -0.354 3.606 3.960 0.000 0.000 0.246 162 G C 0.980 175.907 174.900 0.046 0.000 0.990 162 G CA 0.897 46.019 45.100 0.036 0.000 0.627 162 G HN 1.629 nan 8.290 nan 0.000 0.522 163 S N -0.771 114.958 115.700 0.049 0.000 2.447 163 S HA 0.262 4.732 4.470 0.000 0.000 0.233 163 S C 1.078 175.708 174.600 0.050 0.000 1.006 163 S CA 1.027 59.253 58.200 0.043 0.000 0.957 163 S CB 0.249 63.474 63.200 0.042 0.000 0.773 163 S HN 0.875 nan 8.310 nan 0.000 0.507 164 L N 1.520 122.792 121.223 0.081 0.000 2.264 164 L HA 0.711 5.051 4.340 0.000 0.000 0.287 164 L C 0.639 177.556 176.870 0.077 0.000 1.039 164 L CA 0.625 55.509 54.840 0.074 0.000 0.829 164 L CB 0.459 42.587 42.059 0.114 0.000 1.211 164 L HN 0.381 nan 8.230 nan 0.000 0.427 165 S N 2.998 118.711 115.700 0.022 0.000 2.741 165 S HA 0.348 4.818 4.470 0.000 0.000 0.245 165 S C 1.067 175.639 174.600 -0.045 0.000 1.083 165 S CA 0.607 58.814 58.200 0.011 0.000 0.873 165 S CB 0.035 63.242 63.200 0.012 0.000 0.814 165 S HN 0.678 nan 8.310 nan 0.000 0.476 166 S N 0.700 116.364 115.700 -0.060 0.000 2.564 166 S HA 0.500 4.970 4.470 0.000 0.000 0.278 166 S C 1.271 175.778 174.600 -0.155 0.000 1.333 166 S CA 0.060 58.206 58.200 -0.090 0.000 1.048 166 S CB -0.395 62.766 63.200 -0.065 0.000 0.900 166 S HN 1.927 nan 8.310 nan 0.000 0.505 167 G N 0.583 109.260 108.800 -0.205 0.000 2.160 167 G HA2 -0.041 3.919 3.960 0.000 0.000 0.244 167 G HA3 -0.041 3.919 3.960 0.000 0.000 0.244 167 G C -0.045 174.583 174.900 -0.454 0.000 1.022 167 G CA 0.155 45.073 45.100 -0.303 0.000 0.741 167 G HN 1.381 nan 8.290 nan 0.000 0.508 168 V N 1.901 121.553 119.914 -0.437 0.000 2.495 168 V HA 0.680 4.800 4.120 0.000 0.000 0.298 168 V C -0.304 175.538 176.094 -0.420 0.000 1.031 168 V CA -1.037 61.019 62.300 -0.406 0.000 0.871 168 V CB 1.822 33.552 31.823 -0.155 0.000 0.988 168 V HN 0.378 nan 8.190 nan 0.000 0.432 169 H N 1.909 120.884 119.070 -0.158 0.000 2.609 169 H HA 0.518 5.074 4.556 0.000 0.000 0.344 169 H C -0.661 174.478 175.328 -0.315 0.000 1.040 169 H CA -0.532 55.343 56.048 -0.289 0.000 1.216 169 H CB 2.219 31.698 29.762 -0.472 0.000 1.529 169 H HN 0.515 nan 8.280 nan 0.000 0.519 170 T N 4.580 119.038 114.554 -0.159 0.000 2.791 170 T HA 0.313 4.663 4.350 0.000 0.000 0.288 170 T C 0.155 174.752 174.700 -0.172 0.000 0.999 170 T CA -0.574 61.479 62.100 -0.077 0.000 0.952 170 T CB 0.135 69.027 68.868 0.039 0.000 0.938 170 T HN 0.173 nan 8.240 nan 0.000 0.444 171 F N 3.516 123.533 119.950 0.111 0.000 2.450 171 F HA 0.364 4.891 4.527 0.000 0.000 0.339 171 F C -1.644 174.203 175.800 0.079 0.000 1.146 171 F CA -2.170 55.879 58.000 0.081 0.000 1.267 171 F CB -0.142 38.904 39.000 0.076 0.000 1.178 171 F HN 0.320 nan 8.300 nan 0.000 0.585 172 P HA 0.164 nan 4.420 nan 0.000 0.268 172 P C -0.848 176.564 177.300 0.186 0.000 1.205 172 P CA -0.184 63.014 63.100 0.163 0.000 0.771 172 P CB 0.549 32.328 31.700 0.132 0.000 0.858 173 A N 2.677 125.596 122.820 0.165 0.000 2.366 173 A HA 0.470 4.790 4.320 0.000 0.000 0.249 173 A C 0.006 177.718 177.584 0.214 0.000 1.084 173 A CA -0.174 51.987 52.037 0.205 0.000 0.794 173 A CB 0.021 19.140 19.000 0.198 0.000 1.034 173 A HN 0.463 nan 8.150 nan 0.000 0.491 174 V N 0.006 120.046 119.914 0.210 0.000 2.540 174 V HA 0.707 4.827 4.120 0.000 0.000 0.302 174 V C -0.586 175.570 176.094 0.104 0.000 1.035 174 V CA -0.940 61.449 62.300 0.148 0.000 0.873 174 V CB 1.170 33.038 31.823 0.075 0.000 0.992 174 V HN 0.884 nan 8.190 nan 0.000 0.428 175 L N 3.757 124.996 121.223 0.027 0.000 2.289 175 L HA 0.703 5.043 4.340 0.000 0.000 0.285 175 L C -0.222 176.548 176.870 -0.166 0.000 1.049 175 L CA 0.460 55.161 54.840 -0.232 0.000 0.804 175 L CB 1.156 43.044 42.059 -0.285 0.000 1.195 175 L HN 1.032 nan 8.230 nan 0.000 0.428 176 Q N 4.171 123.847 119.800 -0.208 0.000 2.313 176 Q HA 0.521 4.861 4.340 0.000 0.000 0.255 176 Q C -0.103 175.802 176.000 -0.159 0.000 0.944 176 Q CA 0.287 56.006 55.803 -0.140 0.000 0.881 176 Q CB 1.536 30.222 28.738 -0.087 0.000 1.375 176 Q HN 1.055 nan 8.270 nan 0.000 0.422 177 S N 1.853 117.466 115.700 -0.145 0.000 3.749 177 S HA -0.156 4.314 4.470 0.000 0.000 0.348 177 S C 0.616 175.091 174.600 -0.209 0.000 1.045 177 S CA 1.995 60.108 58.200 -0.145 0.000 1.051 177 S CB -2.751 60.385 63.200 -0.108 0.000 0.898 177 S HN 1.790 nan 8.310 nan 0.000 0.472 178 D N -1.913 118.320 120.400 -0.278 0.000 2.945 178 D HA 0.024 4.664 4.640 0.000 0.000 0.225 178 D C 0.129 176.154 176.300 -0.459 0.000 1.158 178 D CA 1.573 55.312 54.000 -0.435 0.000 0.805 178 D CB -2.043 38.487 40.800 -0.449 0.000 1.098 178 D HN 1.892 nan 8.370 nan 0.000 0.426 179 L N -1.648 119.358 121.223 -0.361 0.000 2.445 179 L HA 0.711 5.051 4.340 0.000 0.000 0.262 179 L C -0.396 176.228 176.870 -0.410 0.000 0.974 179 L CA -1.254 53.423 54.840 -0.271 0.000 0.822 179 L CB 2.157 44.123 42.059 -0.154 0.000 1.339 179 L HN 0.258 nan 8.230 nan 0.000 0.409 180 Y N 0.260 120.338 120.300 -0.369 0.000 2.376 180 Y HA 0.639 5.189 4.550 0.000 0.000 0.325 180 Y C 0.305 175.853 175.900 -0.586 0.000 1.199 180 Y CA -0.328 57.422 58.100 -0.584 0.000 1.206 180 Y CB 2.200 40.056 38.460 -1.005 0.000 1.229 180 Y HN 0.370 nan 8.280 nan 0.000 0.480 181 T N 3.849 118.367 114.554 -0.060 0.000 3.032 181 T HA 0.610 4.960 4.350 0.000 0.000 0.312 181 T C -1.605 173.207 174.700 0.187 0.000 1.078 181 T CA -0.710 61.442 62.100 0.086 0.000 1.028 181 T CB 1.116 70.020 68.868 0.061 0.000 1.091 181 T HN 0.502 nan 8.240 nan 0.000 0.457 182 L N -0.214 121.165 121.223 0.260 0.000 2.600 182 L HA 1.036 5.376 4.340 0.000 0.000 0.257 182 L C -0.820 176.192 176.870 0.237 0.000 1.048 182 L CA -0.728 54.263 54.840 0.251 0.000 0.869 182 L CB 1.700 43.930 42.059 0.286 0.000 1.482 182 L HN 0.494 nan 8.230 nan 0.000 0.408 183 S N -0.298 115.577 115.700 0.292 0.000 2.570 183 S HA 0.850 5.321 4.470 0.000 0.000 0.286 183 S C -1.203 173.665 174.600 0.447 0.000 1.099 183 S CA -0.554 57.837 58.200 0.318 0.000 0.913 183 S CB 1.819 65.171 63.200 0.253 0.000 1.085 183 S HN 0.926 nan 8.310 nan 0.000 0.480 184 S N 1.340 117.278 115.700 0.397 0.000 2.526 184 S HA 0.776 5.246 4.470 0.000 0.000 0.293 184 S C -0.867 174.000 174.600 0.445 0.000 1.092 184 S CA -0.516 57.931 58.200 0.412 0.000 0.980 184 S CB 1.119 64.576 63.200 0.428 0.000 1.048 184 S HN 0.824 nan 8.310 nan 0.000 0.483 185 S N 2.716 118.571 115.700 0.259 0.000 2.542 185 S HA 0.851 5.321 4.470 0.000 0.000 0.293 185 S C -1.025 173.378 174.600 -0.329 0.000 1.089 185 S CA -0.681 57.544 58.200 0.041 0.000 0.961 185 S CB 1.556 64.857 63.200 0.169 0.000 1.062 185 S HN 1.093 nan 8.310 nan 0.000 0.483 186 V N 1.747 121.289 119.914 -0.620 0.000 2.841 186 V HA 0.768 4.888 4.120 0.000 0.000 0.310 186 V C -1.193 174.581 176.094 -0.534 0.000 1.090 186 V CA -0.118 61.706 62.300 -0.795 0.000 0.930 186 V CB 2.305 33.236 31.823 -1.488 0.000 1.014 186 V HN 1.133 nan 8.190 nan 0.000 0.425 187 T N 5.990 120.302 114.554 -0.404 0.000 2.809 187 T HA 0.679 5.029 4.350 0.000 0.000 0.284 187 T C -0.561 174.001 174.700 -0.229 0.000 0.992 187 T CA -0.280 61.654 62.100 -0.277 0.000 0.957 187 T CB 1.253 70.007 68.868 -0.190 0.000 0.942 187 T HN 1.132 nan 8.240 nan 0.000 0.439 188 V N 1.582 121.379 119.914 -0.195 0.000 3.074 188 V HA 0.809 4.929 4.120 0.000 0.000 0.314 188 V C -3.081 172.978 176.094 -0.058 0.000 1.117 188 V CA -3.494 58.736 62.300 -0.118 0.000 1.014 188 V CB 1.622 33.384 31.823 -0.101 0.000 1.057 188 V HN 0.441 nan 8.190 nan 0.000 0.438 189 P HA 0.131 nan 4.420 nan 0.000 0.265 189 P C 1.052 178.379 177.300 0.044 0.000 1.193 189 P CA 0.695 63.800 63.100 0.007 0.000 0.765 189 P CB 0.807 32.515 31.700 0.013 0.000 0.823 190 S N 1.686 117.415 115.700 0.049 0.000 2.400 190 S HA -0.206 4.264 4.470 0.000 0.000 0.232 190 S C 1.827 176.496 174.600 0.115 0.000 1.025 190 S CA 1.658 59.916 58.200 0.096 0.000 0.993 190 S CB -1.380 61.864 63.200 0.074 0.000 0.808 190 S HN 0.545 nan 8.310 nan 0.000 0.478 191 S N 2.325 118.069 115.700 0.073 0.000 2.447 191 S HA -0.080 4.390 4.470 0.000 0.000 0.233 191 S C 1.933 176.575 174.600 0.070 0.000 1.006 191 S CA 1.011 59.247 58.200 0.059 0.000 0.957 191 S CB -0.876 62.346 63.200 0.037 0.000 0.773 191 S HN 0.807 nan 8.310 nan 0.000 0.507 192 S N -1.297 114.460 115.700 0.095 0.000 2.527 192 S HA 0.145 4.615 4.470 0.000 0.000 0.222 192 S C -0.041 174.668 174.600 0.182 0.000 0.985 192 S CA -0.589 57.675 58.200 0.106 0.000 0.921 192 S CB -0.492 62.761 63.200 0.088 0.000 0.772 192 S HN 0.746 nan 8.310 nan 0.000 0.529 193 W N 2.885 124.182 121.300 -0.004 0.000 2.736 193 W HA 0.583 5.243 4.660 0.000 0.000 0.335 193 W C -2.546 173.976 176.519 0.005 0.000 1.059 193 W CA -2.101 55.245 57.345 0.002 0.000 1.226 193 W CB 1.805 31.262 29.460 -0.004 0.000 1.416 193 W HN -0.146 nan 8.180 nan 0.000 0.505 194 P HA -0.016 nan 4.420 nan 0.000 0.257 194 P C 1.189 178.328 177.300 -0.269 0.000 1.325 194 P CA 0.540 63.107 63.100 -0.888 0.000 0.850 194 P CB 0.677 31.695 31.700 -1.138 0.000 1.324 195 S N 0.871 116.494 115.700 -0.129 0.000 2.368 195 S HA -0.157 4.313 4.470 0.000 0.000 0.226 195 S C 0.798 175.397 174.600 -0.002 0.000 1.044 195 S CA 1.198 59.368 58.200 -0.050 0.000 1.062 195 S CB -0.410 62.782 63.200 -0.014 0.000 0.931 195 S HN 0.328 nan 8.310 nan 0.000 0.440 196 E N 1.406 121.639 120.200 0.054 0.000 2.156 196 E HA 0.282 4.632 4.350 0.000 0.000 0.279 196 E C -0.490 176.198 176.600 0.147 0.000 0.965 196 E CA -0.306 56.145 56.400 0.085 0.000 0.789 196 E CB 1.522 31.276 29.700 0.089 0.000 1.098 196 E HN 0.190 nan 8.360 nan 0.000 0.397 197 T N 1.742 116.371 114.554 0.126 0.000 2.932 197 T HA 0.138 4.488 4.350 0.000 0.000 0.312 197 T C -0.443 174.393 174.700 0.227 0.000 1.071 197 T CA -0.213 61.991 62.100 0.174 0.000 1.128 197 T CB 0.318 69.257 68.868 0.119 0.000 0.984 197 T HN 0.147 nan 8.240 nan 0.000 0.549 198 V N 5.096 125.191 119.914 0.301 0.000 2.525 198 V HA 0.502 4.622 4.120 0.000 0.000 0.299 198 V C -0.090 176.196 176.094 0.319 0.000 1.034 198 V CA -0.712 61.763 62.300 0.291 0.000 0.863 198 V CB 2.174 34.123 31.823 0.211 0.000 0.999 198 V HN 1.077 nan 8.190 nan 0.000 0.423 199 T N 3.297 118.030 114.554 0.298 0.000 2.893 199 T HA 0.430 4.780 4.350 0.000 0.000 0.293 199 T C -0.393 174.304 174.700 -0.005 0.000 1.027 199 T CA -0.483 61.718 62.100 0.168 0.000 0.988 199 T CB 1.544 70.459 68.868 0.080 0.000 1.043 199 T HN 0.940 nan 8.240 nan 0.000 0.461 200 C N 2.696 121.801 119.300 -0.325 0.000 2.319 200 C HA 0.770 5.230 4.460 0.000 0.000 0.335 200 C C -0.250 174.447 174.990 -0.489 0.000 1.274 200 C CA -1.050 57.414 59.018 -0.923 0.000 1.806 200 C CB -0.980 25.945 27.740 -1.357 0.000 2.329 200 C HN 0.903 nan 8.230 nan 0.000 0.524 201 N N 2.153 120.576 118.700 -0.462 0.000 2.417 201 N HA 0.597 5.337 4.740 0.000 0.000 0.274 201 N C -1.166 174.186 175.510 -0.264 0.000 0.987 201 N CA -0.538 52.351 53.050 -0.269 0.000 0.912 201 N CB 1.900 40.276 38.487 -0.184 0.000 1.177 201 N HN 0.633 nan 8.380 nan 0.000 0.490 202 V N 1.245 121.036 119.914 -0.205 0.000 2.378 202 V HA 0.736 4.856 4.120 0.000 0.000 0.288 202 V C -0.233 175.782 176.094 -0.132 0.000 1.016 202 V CA -0.845 61.344 62.300 -0.184 0.000 0.840 202 V CB 1.074 32.783 31.823 -0.191 0.000 0.994 202 V HN 0.798 nan 8.190 nan 0.000 0.431 203 A N 3.432 126.181 122.820 -0.119 0.000 2.304 203 A HA 0.669 4.989 4.320 0.000 0.000 0.323 203 A C -0.433 177.117 177.584 -0.056 0.000 1.195 203 A CA -0.458 51.531 52.037 -0.080 0.000 0.826 203 A CB 0.530 19.483 19.000 -0.079 0.000 1.184 203 A HN 0.974 nan 8.150 nan 0.000 0.496 204 H N 5.722 124.701 119.070 -0.151 0.000 2.675 204 H HA 0.250 4.806 4.556 0.000 0.000 0.258 204 H C -2.032 173.236 175.328 -0.101 0.000 1.271 204 H CA -1.881 54.068 56.048 -0.165 0.000 1.462 204 H CB 1.681 31.343 29.762 -0.167 0.000 1.467 204 H HN 0.505 nan 8.280 nan 0.000 0.501 205 P HA -0.193 nan 4.420 nan 0.000 0.216 205 P C 1.325 178.444 177.300 -0.301 0.000 1.150 205 P CA 1.522 64.482 63.100 -0.234 0.000 0.843 205 P CB 0.206 31.802 31.700 -0.173 0.000 0.787 206 A N 0.476 122.977 122.820 -0.530 0.000 2.070 206 A HA -0.113 4.207 4.320 0.000 0.000 0.220 206 A C 2.111 179.556 177.584 -0.232 0.000 1.159 206 A CA 2.066 53.870 52.037 -0.387 0.000 0.656 206 A CB -1.125 17.622 19.000 -0.421 0.000 0.800 206 A HN 0.449 nan 8.150 nan 0.000 0.453 207 S N -2.600 112.961 115.700 -0.232 0.000 2.650 207 S HA 0.304 4.774 4.470 0.000 0.000 0.240 207 S C 0.467 175.069 174.600 0.002 0.000 1.007 207 S CA 0.653 58.861 58.200 0.014 0.000 0.984 207 S CB -0.239 63.104 63.200 0.238 0.000 0.910 207 S HN 0.666 nan 8.310 nan 0.000 0.509 208 S N 1.667 117.334 115.700 -0.055 0.000 3.549 208 S HA -0.136 4.334 4.470 0.000 0.000 0.366 208 S C 0.336 174.929 174.600 -0.011 0.000 1.012 208 S CA 1.047 59.225 58.200 -0.036 0.000 1.141 208 S CB -2.449 60.737 63.200 -0.023 0.000 0.910 208 S HN 1.173 nan 8.310 nan 0.000 0.471 209 T N -1.702 112.855 114.554 0.004 0.000 2.887 209 T HA 0.747 5.097 4.350 0.000 0.000 0.288 209 T C -0.895 173.801 174.700 -0.007 0.000 1.021 209 T CA -0.932 61.175 62.100 0.012 0.000 1.000 209 T CB 2.528 71.419 68.868 0.040 0.000 1.034 209 T HN 0.298 nan 8.240 nan 0.000 0.467 210 K N 2.037 122.423 120.400 -0.023 0.000 2.656 210 K HA 0.541 4.861 4.320 0.000 0.000 0.253 210 K C -1.103 175.467 176.600 -0.050 0.000 1.002 210 K CA -0.782 55.478 56.287 -0.045 0.000 0.880 210 K CB 1.620 34.092 32.500 -0.046 0.000 1.232 210 K HN 0.789 nan 8.250 nan 0.000 0.456 211 V N -0.412 119.461 119.914 -0.068 0.000 2.919 211 V HA 0.677 4.797 4.120 0.000 0.000 0.316 211 V C -0.856 175.185 176.094 -0.088 0.000 1.077 211 V CA -0.672 61.588 62.300 -0.067 0.000 0.977 211 V CB 1.938 33.721 31.823 -0.066 0.000 1.039 211 V HN 0.634 nan 8.190 nan 0.000 0.441 212 D N 1.699 122.058 120.400 -0.069 0.000 2.342 212 D HA 0.640 5.280 4.640 0.000 0.000 0.243 212 D C -0.986 175.281 176.300 -0.055 0.000 1.019 212 D CA -0.388 53.566 54.000 -0.076 0.000 0.864 212 D CB 2.390 43.161 40.800 -0.048 0.000 1.315 212 D HN 0.701 nan 8.370 nan 0.000 0.468 213 K N 1.330 121.694 120.400 -0.061 0.000 2.637 213 K HA 0.203 4.523 4.320 0.000 0.000 0.248 213 K C -0.982 175.639 176.600 0.036 0.000 0.971 213 K CA -0.645 55.636 56.287 -0.010 0.000 0.858 213 K CB 1.260 33.748 32.500 -0.019 0.000 1.170 213 K HN 0.185 nan 8.250 nan 0.000 0.443 214 K N 4.956 125.402 120.400 0.076 0.000 2.298 214 K HA 0.272 4.592 4.320 0.000 0.000 0.280 214 K C -0.388 176.325 176.600 0.189 0.000 1.032 214 K CA -0.528 55.839 56.287 0.132 0.000 0.958 214 K CB 0.539 33.108 32.500 0.115 0.000 0.978 214 K HN 0.542 nan 8.250 nan 0.000 0.472 215 I N 6.451 127.187 120.570 0.278 0.000 2.306 215 I HA 0.128 4.298 4.170 0.000 0.000 0.288 215 I C 0.023 176.447 176.117 0.512 0.000 1.036 215 I CA -0.599 60.906 61.300 0.341 0.000 1.221 215 I CB 0.472 38.649 38.000 0.295 0.000 1.385 215 I HN 0.366 nan 8.210 nan 0.000 0.472 216 V N 5.960 126.107 119.914 0.389 0.000 2.815 216 V HA 0.723 4.843 4.120 0.000 0.000 0.314 216 V C -2.403 173.876 176.094 0.308 0.000 1.064 216 V CA -2.079 60.397 62.300 0.293 0.000 0.952 216 V CB 1.569 33.461 31.823 0.115 0.000 1.020 216 V HN 0.528 nan 8.190 nan 0.000 0.439 217 P HA 0.154 nan 4.420 nan 0.000 0.267 217 P C -0.482 176.877 177.300 0.098 0.000 1.200 217 P CA -0.095 63.060 63.100 0.093 0.000 0.772 217 P CB 0.459 32.029 31.700 -0.216 0.000 0.855 218 R N 0.740 121.317 120.500 0.127 0.000 2.489 218 R HA 0.287 4.627 4.340 0.000 0.000 0.287 218 R C 0.943 177.270 176.300 0.045 0.000 1.053 218 R CA 0.224 56.375 56.100 0.085 0.000 1.036 218 R CB -0.324 30.027 30.300 0.085 0.000 0.966 218 R HN 0.618 nan 8.270 nan 0.000 0.432 219 D N 0.000 120.420 120.400 0.033 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.010 54.000 0.017 0.000 0.868 219 D CB 0.000 40.809 40.800 0.015 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683