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 1moy_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAGR DATA SEQUENCE GDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP SAAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 16 G C 0.000 174.733 174.900 -0.279 0.000 0.946 16 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 17 I N 2.141 122.410 120.570 -0.502 0.000 2.480 17 I HA 0.089 4.260 4.170 0.001 0.000 0.251 17 I C 1.042 177.148 176.117 -0.019 0.000 1.124 17 I CA 0.829 61.921 61.300 -0.346 0.000 1.444 17 I CB -0.083 37.550 38.000 -0.612 0.000 1.098 17 I HN 0.008 nan 8.210 nan 0.000 0.428 18 T N 1.963 116.432 114.554 -0.142 0.000 2.871 18 T HA 0.386 4.736 4.350 0.001 0.000 0.296 18 T C 0.355 174.995 174.700 -0.100 0.000 0.998 18 T CA 0.907 62.944 62.100 -0.105 0.000 1.162 18 T CB 0.443 69.240 68.868 -0.117 0.000 0.947 18 T HN 0.683 nan 8.240 nan 0.000 0.536 19 G N 2.991 111.716 108.800 -0.124 0.000 2.278 19 G HA2 0.196 4.157 3.960 0.001 0.000 0.265 19 G HA3 0.196 4.157 3.960 0.001 0.000 0.265 19 G C -0.845 173.835 174.900 -0.368 0.000 1.329 19 G CA -0.820 44.128 45.100 -0.254 0.000 1.017 19 G HN 0.714 nan 8.290 nan 0.000 0.472 20 T N 0.354 114.555 114.554 -0.588 0.000 2.855 20 T HA 0.653 5.004 4.350 0.001 0.000 0.281 20 T C -1.255 172.768 174.700 -1.128 0.000 1.007 20 T CA 0.132 61.799 62.100 -0.720 0.000 1.009 20 T CB 1.314 69.852 68.868 -0.551 0.000 0.983 20 T HN 0.497 nan 8.240 nan 0.000 0.455 21 W N 1.428 122.051 121.300 -1.128 0.000 2.915 21 W HA 0.616 5.276 4.660 0.001 0.000 0.337 21 W C -1.415 174.586 176.519 -0.863 0.000 1.102 21 W CA -0.922 55.846 57.345 -0.962 0.000 1.224 21 W CB 1.333 30.017 29.460 -1.292 0.000 1.416 21 W HN 0.564 nan 8.180 nan 0.000 0.503 22 Y N 2.775 123.221 120.300 0.243 0.000 2.376 22 Y HA 0.293 4.844 4.550 0.001 0.000 0.340 22 Y C 0.594 176.689 175.900 0.324 0.000 0.965 22 Y CA -1.260 56.980 58.100 0.233 0.000 1.078 22 Y CB 1.159 39.670 38.460 0.084 0.000 1.193 22 Y HN 0.417 nan 8.280 nan 0.000 0.452 23 N N 0.830 119.732 118.700 0.336 0.000 2.495 23 N HA 0.108 4.848 4.740 0.001 0.000 0.294 23 N C 0.124 175.681 175.510 0.078 0.000 1.276 23 N CA -0.467 52.552 53.050 -0.051 0.000 0.973 23 N CB 0.569 38.897 38.487 -0.266 0.000 1.143 23 N HN 0.488 nan 8.380 nan 0.000 0.589 24 Q N -0.575 119.240 119.800 0.026 0.000 2.280 24 Q HA 0.321 4.662 4.340 0.001 0.000 0.202 24 Q C 0.224 176.262 176.000 0.063 0.000 0.903 24 Q CA 0.226 56.064 55.803 0.059 0.000 0.948 24 Q CB -0.118 28.652 28.738 0.053 0.000 1.058 24 Q HN 0.584 nan 8.270 nan 0.000 0.493 25 L N -1.367 119.904 121.223 0.080 0.000 3.122 25 L HA 0.384 4.725 4.340 0.001 0.000 0.274 25 L C 0.708 177.635 176.870 0.094 0.000 1.222 25 L CA 0.097 54.985 54.840 0.079 0.000 1.028 25 L CB 0.653 42.761 42.059 0.082 0.000 1.386 25 L HN 0.252 nan 8.230 nan 0.000 0.578 26 G N -0.339 108.529 108.800 0.113 0.000 2.159 26 G HA2 -0.224 3.737 3.960 0.001 0.000 0.227 26 G HA3 -0.224 3.737 3.960 0.001 0.000 0.227 26 G C 0.124 175.113 174.900 0.149 0.000 0.986 26 G CA 0.122 45.290 45.100 0.113 0.000 0.651 26 G HN 0.282 nan 8.290 nan 0.000 0.523 27 S N -0.780 115.038 115.700 0.195 0.000 2.681 27 S HA 0.879 5.349 4.470 0.001 0.000 0.299 27 S C -0.050 174.634 174.600 0.140 0.000 1.113 27 S CA 0.234 58.547 58.200 0.189 0.000 1.013 27 S CB 2.277 65.677 63.200 0.333 0.000 1.076 27 S HN 0.909 nan 8.310 nan 0.000 0.534 28 T N 1.370 115.875 114.554 -0.083 0.000 2.932 28 T HA 0.685 5.036 4.350 0.001 0.000 0.318 28 T C -1.872 172.591 174.700 -0.395 0.000 1.265 28 T CA -0.730 61.234 62.100 -0.227 0.000 1.036 28 T CB 0.500 69.248 68.868 -0.200 0.000 1.209 28 T HN 0.501 nan 8.240 nan 0.000 0.484 29 F N 2.796 122.423 119.950 -0.539 0.000 2.613 29 F HA 0.861 5.388 4.527 0.001 0.000 0.314 29 F C -1.504 174.074 175.800 -0.371 0.000 1.075 29 F CA -1.433 56.260 58.000 -0.511 0.000 0.945 29 F CB 1.226 39.853 39.000 -0.622 0.000 1.310 29 F HN 0.591 nan 8.300 nan 0.000 0.467 30 I N 2.909 123.436 120.570 -0.072 0.000 2.474 30 I HA 0.781 4.951 4.170 0.001 0.000 0.294 30 I C -1.705 174.407 176.117 -0.009 0.000 1.005 30 I CA -1.070 60.154 61.300 -0.128 0.000 1.113 30 I CB 1.767 39.688 38.000 -0.131 0.000 1.289 30 I HN 0.742 nan 8.210 nan 0.000 0.436 31 V N 5.842 125.736 119.914 -0.034 0.000 2.888 31 V HA 0.549 4.670 4.120 0.001 0.000 0.309 31 V C -0.729 175.316 176.094 -0.080 0.000 1.114 31 V CA -0.112 62.159 62.300 -0.049 0.000 0.940 31 V CB 2.699 34.501 31.823 -0.035 0.000 1.021 31 V HN 0.807 nan 8.190 nan 0.000 0.426 32 T N 5.493 119.995 114.554 -0.086 0.000 2.758 32 T HA 0.690 5.040 4.350 0.001 0.000 0.285 32 T C -0.153 174.488 174.700 -0.098 0.000 0.981 32 T CA 0.106 62.156 62.100 -0.083 0.000 0.965 32 T CB 1.332 70.169 68.868 -0.053 0.000 0.927 32 T HN 1.083 nan 8.240 nan 0.000 0.448 33 A N 3.134 125.862 122.820 -0.155 0.000 2.294 33 A HA 0.713 5.033 4.320 0.001 0.000 0.316 33 A C 0.802 178.392 177.584 0.009 0.000 1.359 33 A CA -0.643 51.261 52.037 -0.222 0.000 0.956 33 A CB 0.070 18.655 19.000 -0.692 0.000 1.155 33 A HN 0.914 nan 8.150 nan 0.000 0.544 34 G N 0.405 109.300 108.800 0.159 0.000 2.504 34 G HA2 0.479 4.439 3.960 0.001 0.000 0.288 34 G HA3 0.479 4.439 3.960 0.001 0.000 0.288 34 G C 0.995 176.011 174.900 0.193 0.000 1.182 34 G CA 0.065 45.245 45.100 0.133 0.000 0.894 34 G HN 1.221 nan 8.290 nan 0.000 0.521 35 A N -0.035 122.846 122.820 0.102 0.000 2.172 35 A HA 0.015 4.335 4.320 0.001 0.000 0.216 35 A C 1.730 179.331 177.584 0.028 0.000 1.154 35 A CA 1.808 53.892 52.037 0.079 0.000 0.701 35 A CB -0.155 18.872 19.000 0.045 0.000 0.789 35 A HN 0.624 nan 8.150 nan 0.000 0.465 36 D N -2.398 118.014 120.400 0.020 0.000 2.339 36 D HA 0.259 4.900 4.640 0.001 0.000 0.217 36 D C 1.142 177.384 176.300 -0.097 0.000 1.050 36 D CA 0.876 54.859 54.000 -0.029 0.000 0.856 36 D CB -0.384 40.411 40.800 -0.008 0.000 0.922 36 D HN 0.689 nan 8.370 nan 0.000 0.518 37 G N -0.327 108.375 108.800 -0.164 0.000 2.179 37 G HA2 -0.098 3.863 3.960 0.001 0.000 0.220 37 G HA3 -0.098 3.863 3.960 0.001 0.000 0.220 37 G C 0.433 175.303 174.900 -0.050 0.000 0.990 37 G CA 0.015 44.869 45.100 -0.409 0.000 0.646 37 G HN 0.767 nan 8.290 nan 0.000 0.517 38 A N 0.287 123.177 122.820 0.116 0.000 2.388 38 A HA 0.756 5.077 4.320 0.001 0.000 0.257 38 A C 0.267 177.981 177.584 0.217 0.000 1.095 38 A CA 0.062 52.183 52.037 0.141 0.000 0.791 38 A CB 0.449 19.494 19.000 0.075 0.000 1.029 38 A HN 0.847 nan 8.150 nan 0.000 0.489 39 L N 2.406 123.713 121.223 0.139 0.000 2.333 39 L HA 0.574 4.915 4.340 0.001 0.000 0.280 39 L C 0.174 177.036 176.870 -0.013 0.000 1.004 39 L CA -0.455 54.405 54.840 0.034 0.000 0.820 39 L CB 2.069 44.130 42.059 0.003 0.000 1.247 39 L HN 0.893 nan 8.230 nan 0.000 0.416 40 T N -0.577 113.949 114.554 -0.045 0.000 2.893 40 T HA 0.946 5.297 4.350 0.001 0.000 0.291 40 T C -0.083 174.569 174.700 -0.080 0.000 1.028 40 T CA -0.364 61.706 62.100 -0.050 0.000 0.995 40 T CB 2.661 71.514 68.868 -0.025 0.000 1.051 40 T HN 0.879 nan 8.240 nan 0.000 0.470 41 G N 0.634 109.388 108.800 -0.077 0.000 2.399 41 G HA2 0.515 4.475 3.960 0.001 0.000 0.256 41 G HA3 0.515 4.475 3.960 0.001 0.000 0.256 41 G C -1.437 173.438 174.900 -0.042 0.000 1.236 41 G CA -0.557 44.504 45.100 -0.065 0.000 0.914 41 G HN 0.925 nan 8.290 nan 0.000 0.482 42 T N 0.105 114.648 114.554 -0.019 0.000 2.921 42 T HA 0.542 4.893 4.350 0.001 0.000 0.297 42 T C -1.854 172.900 174.700 0.091 0.000 1.013 42 T CA -0.194 61.927 62.100 0.036 0.000 0.990 42 T CB 1.815 70.695 68.868 0.019 0.000 1.023 42 T HN 0.565 nan 8.240 nan 0.000 0.447 43 Y N 2.251 122.579 120.300 0.047 0.000 2.341 43 Y HA 0.511 5.061 4.550 0.001 0.000 0.337 43 Y C 0.144 176.209 175.900 0.275 0.000 1.014 43 Y CA -0.795 57.381 58.100 0.128 0.000 1.111 43 Y CB 1.096 39.587 38.460 0.050 0.000 1.194 43 Y HN 0.633 nan 8.280 nan 0.000 0.462 44 E N 3.111 123.356 120.200 0.076 0.000 2.145 44 E HA 0.209 4.560 4.350 0.001 0.000 0.262 44 E C 0.000 176.744 176.600 0.240 0.000 0.883 44 E CA -0.176 56.340 56.400 0.193 0.000 0.748 44 E CB 1.032 30.763 29.700 0.052 0.000 1.140 44 E HN 0.821 nan 8.360 nan 0.000 0.417 45 S N 2.784 118.773 115.700 0.481 0.000 2.461 45 S HA 0.088 4.559 4.470 0.001 0.000 0.228 45 S C 0.765 175.502 174.600 0.228 0.000 1.005 45 S CA 0.267 58.733 58.200 0.443 0.000 0.942 45 S CB 0.321 63.734 63.200 0.355 0.000 0.776 45 S HN 0.388 nan 8.310 nan 0.000 0.514 46 A N 1.798 124.718 122.820 0.166 0.000 2.340 46 A HA 0.665 4.985 4.320 0.001 0.000 0.297 46 A C -0.227 177.403 177.584 0.077 0.000 1.195 46 A CA -0.707 51.390 52.037 0.101 0.000 0.769 46 A CB 1.152 20.192 19.000 0.067 0.000 1.163 46 A HN 0.240 nan 8.150 nan 0.000 0.472 47 V N 2.411 122.374 119.914 0.081 0.000 2.625 47 V HA 0.309 4.430 4.120 0.001 0.000 0.305 47 V C 1.682 177.801 176.094 0.042 0.000 1.055 47 V CA 2.033 64.377 62.300 0.074 0.000 1.209 47 V CB 0.103 31.982 31.823 0.094 0.000 0.877 47 V HN 2.040 nan 8.190 nan 0.000 0.489 48 G N 3.842 112.660 108.800 0.030 0.000 2.199 48 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 48 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 48 G C 0.275 175.171 174.900 -0.007 0.000 0.982 48 G CA 0.223 45.328 45.100 0.009 0.000 0.632 48 G HN 0.799 nan 8.290 nan 0.000 0.529 49 N N 0.970 119.667 118.700 -0.006 0.000 2.527 49 N HA 0.624 5.364 4.740 0.001 0.000 0.236 49 N C 1.352 176.821 175.510 -0.069 0.000 0.999 49 N CA 0.556 53.584 53.050 -0.036 0.000 0.935 49 N CB 0.874 39.349 38.487 -0.021 0.000 1.132 49 N HN 0.505 nan 8.380 nan 0.000 0.511 50 A N 3.396 126.157 122.820 -0.099 0.000 2.131 50 A HA -0.113 4.207 4.320 0.001 0.000 0.220 50 A C 1.410 178.840 177.584 -0.257 0.000 1.158 50 A CA 1.280 53.239 52.037 -0.130 0.000 0.665 50 A CB -0.128 18.809 19.000 -0.105 0.000 0.795 50 A HN 0.800 nan 8.150 nan 0.000 0.460 51 E N -0.329 119.635 120.200 -0.392 0.000 2.472 51 E HA 0.005 4.355 4.350 0.001 0.000 0.196 51 E C 1.126 177.490 176.600 -0.393 0.000 1.033 51 E CA 0.541 56.489 56.400 -0.753 0.000 0.886 51 E CB 0.155 29.289 29.700 -0.942 0.000 0.944 51 E HN 0.641 nan 8.360 nan 0.000 0.492 52 S N 0.746 116.338 115.700 -0.179 0.000 2.573 52 S HA 0.225 4.695 4.470 0.001 0.000 0.244 52 S C 0.253 174.901 174.600 0.080 0.000 0.984 52 S CA -0.676 57.540 58.200 0.026 0.000 1.001 52 S CB 0.058 63.337 63.200 0.131 0.000 0.788 52 S HN -0.007 nan 8.310 nan 0.000 0.456 53 R N 0.911 121.300 120.500 -0.186 0.000 2.346 53 R HA 0.615 4.956 4.340 0.001 0.000 0.311 53 R C -1.555 174.565 176.300 -0.300 0.000 0.983 53 R CA -0.444 55.612 56.100 -0.073 0.000 0.880 53 R CB 0.918 31.192 30.300 -0.044 0.000 1.100 53 R HN 0.373 nan 8.270 nan 0.000 0.453 54 Y N 0.089 120.484 120.300 0.158 0.000 2.553 54 Y HA 0.291 4.842 4.550 0.001 0.000 0.347 54 Y C 0.054 175.972 175.900 0.029 0.000 1.019 54 Y CA -1.205 56.949 58.100 0.090 0.000 1.032 54 Y CB 1.388 39.880 38.460 0.052 0.000 1.284 54 Y HN 0.167 nan 8.280 nan 0.000 0.466 55 V N 3.888 123.885 119.914 0.138 0.000 2.740 55 V HA 0.103 4.223 4.120 0.001 0.000 0.303 55 V C -0.096 176.005 176.094 0.012 0.000 1.054 55 V CA -0.175 62.156 62.300 0.052 0.000 1.106 55 V CB 0.969 32.809 31.823 0.028 0.000 0.957 55 V HN 0.626 nan 8.190 nan 0.000 0.486 56 L N 4.380 125.592 121.223 -0.019 0.000 2.362 56 L HA 0.835 5.176 4.340 0.001 0.000 0.271 56 L C -0.412 176.429 176.870 -0.048 0.000 1.002 56 L CA 0.082 54.886 54.840 -0.060 0.000 0.818 56 L CB 2.328 44.272 42.059 -0.193 0.000 1.298 56 L HN 0.735 nan 8.230 nan 0.000 0.420 57 T N 2.738 117.293 114.554 0.002 0.000 2.956 57 T HA 0.850 5.200 4.350 0.001 0.000 0.312 57 T C -0.545 174.210 174.700 0.091 0.000 1.151 57 T CA 0.163 62.275 62.100 0.021 0.000 1.024 57 T CB 1.647 70.525 68.868 0.016 0.000 1.140 57 T HN 1.036 nan 8.240 nan 0.000 0.473 58 G N 2.730 111.587 108.800 0.095 0.000 2.570 58 G HA2 0.694 4.654 3.960 0.001 0.000 0.310 58 G HA3 0.694 4.654 3.960 0.001 0.000 0.310 58 G C -2.010 172.972 174.900 0.135 0.000 1.266 58 G CA -0.732 44.459 45.100 0.152 0.000 0.825 58 G HN 0.707 nan 8.290 nan 0.000 0.483 59 R N -1.120 119.482 120.500 0.171 0.000 2.707 59 R HA 0.599 4.939 4.340 0.001 0.000 0.272 59 R C -1.681 174.767 176.300 0.246 0.000 1.011 59 R CA -0.637 55.559 56.100 0.159 0.000 0.893 59 R CB 1.659 32.001 30.300 0.070 0.000 1.233 59 R HN 0.903 nan 8.270 nan 0.000 0.464 60 Y N -2.242 118.081 120.300 0.039 0.000 2.615 60 Y HA 0.442 4.993 4.550 0.001 0.000 0.341 60 Y C -0.724 175.197 175.900 0.034 0.000 1.089 60 Y CA -1.650 56.476 58.100 0.043 0.000 1.049 60 Y CB 0.951 39.427 38.460 0.027 0.000 1.296 60 Y HN 0.425 nan 8.280 nan 0.000 0.470 61 D N 1.435 121.836 120.400 0.002 0.000 2.342 61 D HA 0.110 4.751 4.640 0.001 0.000 0.260 61 D C 0.658 176.863 176.300 -0.159 0.000 1.278 61 D CA 0.560 54.510 54.000 -0.084 0.000 0.910 61 D CB 0.768 41.598 40.800 0.049 0.000 1.079 61 D HN 0.687 nan 8.370 nan 0.000 0.496 62 S N 2.118 117.588 115.700 -0.383 0.000 2.631 62 S HA 0.434 4.904 4.470 0.001 0.000 0.217 62 S C 0.503 175.079 174.600 -0.040 0.000 0.958 62 S CA -0.284 57.756 58.200 -0.267 0.000 0.920 62 S CB 0.175 63.144 63.200 -0.385 0.000 0.776 62 S HN 0.487 nan 8.310 nan 0.000 0.517 63 A N 0.126 122.935 122.820 -0.018 0.000 2.539 63 A HA 0.813 5.134 4.320 0.001 0.000 0.296 63 A C 0.370 177.979 177.584 0.041 0.000 1.073 63 A CA -0.295 51.755 52.037 0.021 0.000 0.700 63 A CB 0.773 19.774 19.000 0.002 0.000 1.296 63 A HN 1.591 nan 8.150 nan 0.000 0.405 64 G N 0.638 109.472 108.800 0.058 0.000 2.825 64 G HA2 0.097 4.057 3.960 0.001 0.000 0.686 64 G HA3 0.097 4.057 3.960 0.001 0.000 0.686 64 G C -0.576 174.346 174.900 0.036 0.000 1.362 64 G CA 0.180 45.308 45.100 0.047 0.000 0.975 64 G HN 1.053 nan 8.290 nan 0.000 0.594 65 R N 0.669 121.189 120.500 0.033 0.000 2.836 65 R HA 0.703 5.044 4.340 0.001 0.000 0.269 65 R C 1.062 177.376 176.300 0.023 0.000 1.010 65 R CA -0.433 55.683 56.100 0.027 0.000 0.930 65 R CB 1.738 32.053 30.300 0.027 0.000 1.218 65 R HN 0.910 nan 8.270 nan 0.000 0.473 66 G N -0.219 108.592 108.800 0.019 0.000 3.277 66 G HA2 -0.024 3.936 3.960 0.001 0.000 0.243 66 G HA3 -0.024 3.936 3.960 0.001 0.000 0.243 66 G C -0.065 174.844 174.900 0.015 0.000 1.107 66 G CA -0.074 45.036 45.100 0.017 0.000 0.771 66 G HN 0.725 nan 8.290 nan 0.000 0.544 67 D N -0.005 120.405 120.400 0.016 0.000 2.804 67 D HA 0.096 4.737 4.640 0.001 0.000 0.308 67 D C 1.116 177.426 176.300 0.016 0.000 1.371 67 D CA -0.536 53.473 54.000 0.014 0.000 0.823 67 D CB -0.082 40.726 40.800 0.013 0.000 1.126 67 D HN 0.026 nan 8.370 nan 0.000 0.467 68 G N 1.068 109.883 108.800 0.026 0.000 2.272 68 G HA2 -0.130 3.830 3.960 0.001 0.000 0.280 68 G HA3 -0.130 3.830 3.960 0.001 0.000 0.280 68 G C 0.255 175.171 174.900 0.028 0.000 0.571 68 G CA 0.303 45.420 45.100 0.028 0.000 2.012 68 G HN 0.256 nan 8.290 nan 0.000 0.546 69 S N -0.333 115.389 115.700 0.037 0.000 2.601 69 S HA 0.577 5.047 4.470 0.001 0.000 0.271 69 S C 1.222 175.853 174.600 0.052 0.000 1.305 69 S CA -0.073 58.151 58.200 0.040 0.000 1.022 69 S CB 1.464 64.690 63.200 0.044 0.000 0.940 69 S HN 0.727 nan 8.310 nan 0.000 0.525 70 G N 1.046 109.875 108.800 0.049 0.000 2.699 70 G HA2 0.333 4.294 3.960 0.001 0.000 0.246 70 G HA3 0.333 4.294 3.960 0.001 0.000 0.246 70 G C -0.565 174.409 174.900 0.124 0.000 1.219 70 G CA -0.339 44.801 45.100 0.067 0.000 0.866 70 G HN 0.581 nan 8.290 nan 0.000 0.572 71 T N 0.911 115.584 114.554 0.199 0.000 2.753 71 T HA 0.552 4.902 4.350 0.001 0.000 0.297 71 T C 0.612 175.443 174.700 0.218 0.000 0.981 71 T CA 0.017 62.260 62.100 0.238 0.000 0.956 71 T CB 1.143 70.219 68.868 0.346 0.000 0.936 71 T HN 0.835 nan 8.240 nan 0.000 0.463 72 A N 3.951 126.871 122.820 0.167 0.000 2.445 72 A HA 0.665 4.985 4.320 0.001 0.000 0.242 72 A C -0.203 177.493 177.584 0.188 0.000 1.075 72 A CA -0.257 51.868 52.037 0.148 0.000 0.777 72 A CB -0.271 18.790 19.000 0.101 0.000 1.013 72 A HN 0.807 nan 8.150 nan 0.000 0.493 73 L N -1.170 120.163 121.223 0.183 0.000 2.720 73 L HA 1.011 5.351 4.340 0.001 0.000 0.261 73 L C -0.200 176.782 176.870 0.186 0.000 1.046 73 L CA -0.075 54.899 54.840 0.224 0.000 0.886 73 L CB 1.105 43.328 42.059 0.274 0.000 1.493 73 L HN 1.242 nan 8.230 nan 0.000 0.407 74 G N -1.195 107.735 108.800 0.218 0.000 2.698 74 G HA2 0.684 4.645 3.960 0.001 0.000 0.293 74 G HA3 0.684 4.645 3.960 0.001 0.000 0.293 74 G C -2.432 172.629 174.900 0.269 0.000 1.437 74 G CA -0.112 45.066 45.100 0.130 0.000 0.852 74 G HN 1.459 nan 8.290 nan 0.000 0.499 75 W N -0.409 120.915 121.300 0.040 0.000 3.074 75 W HA 0.806 5.466 4.660 0.001 0.000 0.332 75 W C -1.060 175.505 176.519 0.077 0.000 1.253 75 W CA -1.269 56.064 57.345 -0.020 0.000 1.180 75 W CB 1.031 30.375 29.460 -0.195 0.000 1.445 75 W HN 0.593 nan 8.180 nan 0.000 0.573 76 T N 1.775 116.462 114.554 0.222 0.000 2.863 76 T HA 0.621 4.972 4.350 0.001 0.000 0.285 76 T C -1.401 173.345 174.700 0.076 0.000 1.009 76 T CA -0.647 61.505 62.100 0.087 0.000 0.989 76 T CB 1.810 70.674 68.868 -0.006 0.000 1.004 76 T HN 0.432 nan 8.240 nan 0.000 0.455 77 V N 2.221 122.076 119.914 -0.097 0.000 2.483 77 V HA 0.703 4.823 4.120 0.001 0.000 0.297 77 V C 0.099 175.755 176.094 -0.730 0.000 1.027 77 V CA -1.034 60.992 62.300 -0.456 0.000 0.855 77 V CB 1.430 32.767 31.823 -0.810 0.000 0.995 77 V HN 1.116 nan 8.190 nan 0.000 0.424 78 A N 4.099 126.631 122.820 -0.480 0.000 2.328 78 A HA 0.524 4.845 4.320 0.001 0.000 0.284 78 A C -0.429 176.872 177.584 -0.472 0.000 1.160 78 A CA -0.359 51.433 52.037 -0.408 0.000 0.818 78 A CB 0.164 19.073 19.000 -0.151 0.000 1.087 78 A HN 0.941 nan 8.150 nan 0.000 0.504 79 W N 2.545 123.730 121.300 -0.191 0.000 1.694 79 W HA 0.348 5.008 4.660 0.001 0.000 0.425 79 W C 0.724 177.218 176.519 -0.042 0.000 0.615 79 W CA -0.052 57.072 57.345 -0.368 0.000 2.237 79 W CB 0.115 29.333 29.460 -0.403 0.000 1.478 79 W HN 0.597 nan 8.180 nan 0.000 0.427 80 K N 2.947 123.527 120.400 0.300 0.000 2.471 80 K HA 0.236 4.557 4.320 0.001 0.000 0.252 80 K C -0.390 176.416 176.600 0.343 0.000 0.938 80 K CA -0.481 55.972 56.287 0.277 0.000 0.796 80 K CB 0.791 33.351 32.500 0.099 0.000 1.161 80 K HN 0.196 nan 8.250 nan 0.000 0.425 81 N N 1.669 120.516 118.700 0.245 0.000 3.506 81 N HA 0.186 4.926 4.740 0.001 0.000 0.331 81 N C -0.265 175.282 175.510 0.061 0.000 1.631 81 N CA -0.676 52.416 53.050 0.069 0.000 0.786 81 N CB 0.115 38.480 38.487 -0.203 0.000 2.023 81 N HN 0.364 nan 8.380 nan 0.000 0.621 82 N N -1.217 117.504 118.700 0.034 0.000 2.515 82 N HA 0.049 4.789 4.740 0.001 0.000 0.185 82 N C -0.092 175.270 175.510 -0.247 0.000 1.109 82 N CA 0.693 53.679 53.050 -0.107 0.000 0.903 82 N CB 0.003 38.363 38.487 -0.212 0.000 0.969 82 N HN 0.473 nan 8.380 nan 0.000 0.450 83 Y N -0.605 119.685 120.300 -0.017 0.000 2.430 83 Y HA 0.313 4.864 4.550 0.001 0.000 0.254 83 Y C 0.729 176.653 175.900 0.040 0.000 1.088 83 Y CA -0.349 57.754 58.100 0.004 0.000 1.267 83 Y CB 0.820 39.272 38.460 -0.013 0.000 1.204 83 Y HN -0.175 nan 8.280 nan 0.000 0.515 84 R N 0.736 121.368 120.500 0.221 0.000 2.668 84 R HA 0.440 4.780 4.340 0.001 0.000 0.272 84 R C -2.059 174.337 176.300 0.160 0.000 1.019 84 R CA -0.532 55.690 56.100 0.203 0.000 0.894 84 R CB 1.027 31.507 30.300 0.300 0.000 1.228 84 R HN -0.086 nan 8.270 nan 0.000 0.460 85 N N 2.398 121.118 118.700 0.034 0.000 2.581 85 N HA 0.330 5.071 4.740 0.001 0.000 0.279 85 N C -0.899 174.426 175.510 -0.308 0.000 1.124 85 N CA -0.098 52.862 53.050 -0.150 0.000 0.833 85 N CB 1.957 40.262 38.487 -0.304 0.000 1.338 85 N HN 0.685 nan 8.380 nan 0.000 0.533 86 A N 2.119 124.866 122.820 -0.122 0.000 2.238 86 A HA 0.088 4.408 4.320 0.001 0.000 0.208 86 A C 0.178 177.753 177.584 -0.014 0.000 1.177 86 A CA 0.184 52.186 52.037 -0.058 0.000 0.804 86 A CB -0.609 18.369 19.000 -0.037 0.000 0.823 86 A HN 0.805 nan 8.150 nan 0.000 0.482 87 H N -0.221 118.900 119.070 0.084 0.000 2.692 87 H HA -0.132 4.425 4.556 0.001 0.000 0.316 87 H C -0.376 174.982 175.328 0.050 0.000 1.176 87 H CA 0.953 57.034 56.048 0.055 0.000 1.142 87 H CB -2.086 27.694 29.762 0.031 0.000 1.475 87 H HN 0.477 nan 8.280 nan 0.000 0.423 88 S N -1.180 114.597 115.700 0.129 0.000 2.625 88 S HA 0.881 5.351 4.470 0.001 0.000 0.271 88 S C -0.591 174.093 174.600 0.140 0.000 1.161 88 S CA -0.294 57.989 58.200 0.139 0.000 0.820 88 S CB 2.995 66.285 63.200 0.150 0.000 1.137 88 S HN 0.679 nan 8.310 nan 0.000 0.470 89 A N 0.960 123.823 122.820 0.072 0.000 2.520 89 A HA 0.805 5.125 4.320 0.001 0.000 0.298 89 A C -0.856 176.668 177.584 -0.100 0.000 1.051 89 A CA -0.647 51.320 52.037 -0.117 0.000 0.690 89 A CB 1.508 20.421 19.000 -0.146 0.000 1.281 89 A HN 0.551 nan 8.150 nan 0.000 0.402 90 T N 2.068 116.466 114.554 -0.260 0.000 2.824 90 T HA 0.698 5.048 4.350 0.001 0.000 0.280 90 T C 0.115 174.523 174.700 -0.486 0.000 0.995 90 T CA -0.032 61.813 62.100 -0.426 0.000 1.009 90 T CB 1.322 69.721 68.868 -0.783 0.000 0.955 90 T HN 1.028 nan 8.240 nan 0.000 0.452 91 T N 0.164 114.457 114.554 -0.435 0.000 2.829 91 T HA 0.616 4.966 4.350 0.001 0.000 0.280 91 T C -1.034 173.416 174.700 -0.416 0.000 0.999 91 T CA -0.899 61.016 62.100 -0.309 0.000 0.983 91 T CB 1.157 69.929 68.868 -0.161 0.000 0.968 91 T HN 0.567 nan 8.240 nan 0.000 0.446 92 W N 1.692 122.641 121.300 -0.585 0.000 2.529 92 W HA 0.575 5.235 4.660 0.001 0.000 0.321 92 W C -0.011 176.183 176.519 -0.543 0.000 1.047 92 W CA -0.890 56.080 57.345 -0.625 0.000 1.216 92 W CB 2.257 30.944 29.460 -1.289 0.000 1.357 92 W HN 0.715 nan 8.180 nan 0.000 0.489 93 S N 1.970 117.635 115.700 -0.058 0.000 2.519 93 S HA 0.881 5.351 4.470 0.001 0.000 0.309 93 S C -0.133 174.495 174.600 0.048 0.000 1.100 93 S CA -0.048 58.141 58.200 -0.019 0.000 1.059 93 S CB 1.322 64.515 63.200 -0.012 0.000 1.008 93 S HN 0.746 nan 8.310 nan 0.000 0.478 94 G N 2.674 111.522 108.800 0.080 0.000 2.494 94 G HA2 0.562 4.522 3.960 0.001 0.000 0.308 94 G HA3 0.562 4.522 3.960 0.001 0.000 0.308 94 G C -2.115 172.869 174.900 0.140 0.000 1.263 94 G CA -0.701 44.475 45.100 0.127 0.000 0.840 94 G HN 0.874 nan 8.290 nan 0.000 0.479 95 Q N -1.222 118.670 119.800 0.153 0.000 2.345 95 Q HA 0.600 4.941 4.340 0.001 0.000 0.275 95 Q C -1.908 174.192 176.000 0.167 0.000 1.063 95 Q CA -1.047 54.849 55.803 0.156 0.000 0.819 95 Q CB 2.616 31.423 28.738 0.116 0.000 1.356 95 Q HN 0.723 nan 8.270 nan 0.000 0.418 96 Y N 1.959 122.290 120.300 0.051 0.000 2.304 96 Y HA 0.534 5.084 4.550 0.001 0.000 0.328 96 Y C -1.365 174.576 175.900 0.069 0.000 1.123 96 Y CA -0.345 57.765 58.100 0.017 0.000 1.218 96 Y CB 1.246 39.700 38.460 -0.011 0.000 1.207 96 Y HN 0.511 nan 8.280 nan 0.000 0.495 97 V N 7.159 126.700 119.914 -0.621 0.000 2.483 97 V HA 0.575 4.696 4.120 0.001 0.000 0.297 97 V C 0.503 176.120 176.094 -0.795 0.000 1.027 97 V CA -0.341 61.640 62.300 -0.532 0.000 0.855 97 V CB 1.008 32.725 31.823 -0.177 0.000 0.995 97 V HN 1.077 nan 8.190 nan 0.000 0.424 98 G N 2.265 110.673 108.800 -0.653 0.000 2.543 98 G HA2 0.776 4.737 3.960 0.001 0.000 0.267 98 G HA3 0.776 4.737 3.960 0.001 0.000 0.267 98 G C 0.358 175.215 174.900 -0.072 0.000 1.406 98 G CA 0.128 45.054 45.100 -0.289 0.000 1.048 98 G HN 1.653 nan 8.290 nan 0.000 0.548 99 G N -2.075 106.738 108.800 0.023 0.000 2.548 99 G HA2 0.311 4.272 3.960 0.001 0.000 0.208 99 G HA3 0.311 4.272 3.960 0.001 0.000 0.208 99 G C 1.116 176.037 174.900 0.034 0.000 1.308 99 G CA 0.755 45.870 45.100 0.026 0.000 0.924 99 G HN 1.713 nan 8.290 nan 0.000 0.540 100 A N -1.132 121.703 122.820 0.025 0.000 1.969 100 A HA 0.271 4.591 4.320 0.001 0.000 0.218 100 A C 1.317 178.918 177.584 0.029 0.000 1.169 100 A CA 2.330 54.381 52.037 0.023 0.000 0.635 100 A CB -0.113 18.897 19.000 0.017 0.000 0.810 100 A HN 0.565 nan 8.150 nan 0.000 0.445 101 E N 0.312 120.533 120.200 0.036 0.000 3.406 101 E HA 0.466 4.816 4.350 0.001 0.000 0.210 101 E C -0.564 176.083 176.600 0.078 0.000 1.167 101 E CA -0.211 56.222 56.400 0.055 0.000 1.132 101 E CB 0.621 30.352 29.700 0.051 0.000 1.309 101 E HN 0.459 nan 8.360 nan 0.000 0.424 102 A N 2.383 125.263 122.820 0.101 0.000 2.531 102 A HA 0.310 4.630 4.320 0.001 0.000 0.236 102 A C 0.274 178.052 177.584 0.322 0.000 1.062 102 A CA 0.423 52.557 52.037 0.162 0.000 0.760 102 A CB 0.390 19.545 19.000 0.258 0.000 0.995 102 A HN 0.450 nan 8.150 nan 0.000 0.501 103 R N 0.449 121.118 120.500 0.281 0.000 2.707 103 R HA 0.571 4.911 4.340 0.001 0.000 0.272 103 R C -1.505 174.884 176.300 0.147 0.000 1.011 103 R CA -0.653 55.646 56.100 0.332 0.000 0.893 103 R CB 1.965 32.383 30.300 0.197 0.000 1.233 103 R HN 0.646 nan 8.270 nan 0.000 0.464 104 I N 1.953 122.588 120.570 0.110 0.000 2.390 104 I HA 0.292 4.463 4.170 0.001 0.000 0.283 104 I C -0.797 175.501 176.117 0.302 0.000 1.016 104 I CA -0.625 60.730 61.300 0.091 0.000 1.151 104 I CB 1.644 39.575 38.000 -0.116 0.000 1.293 104 I HN 0.483 nan 8.210 nan 0.000 0.458 105 N N 4.531 123.368 118.700 0.228 0.000 2.434 105 N HA 0.457 5.197 4.740 0.001 0.000 0.272 105 N C -0.359 175.306 175.510 0.259 0.000 1.040 105 N CA -0.323 52.866 53.050 0.232 0.000 0.956 105 N CB 1.384 39.958 38.487 0.145 0.000 1.108 105 N HN 0.617 nan 8.380 nan 0.000 0.481 106 T N -0.846 113.904 114.554 0.327 0.000 2.906 106 T HA 0.451 4.801 4.350 0.001 0.000 0.295 106 T C -0.905 173.957 174.700 0.270 0.000 1.075 106 T CA -0.970 61.328 62.100 0.330 0.000 1.005 106 T CB 1.710 70.900 68.868 0.537 0.000 1.136 106 T HN 0.314 nan 8.240 nan 0.000 0.498 107 Q N 1.054 120.950 119.800 0.161 0.000 2.377 107 Q HA 0.605 4.946 4.340 0.001 0.000 0.271 107 Q C -1.086 174.918 176.000 0.008 0.000 1.077 107 Q CA -1.018 54.800 55.803 0.026 0.000 0.820 107 Q CB 2.553 31.262 28.738 -0.048 0.000 1.347 107 Q HN 0.855 nan 8.270 nan 0.000 0.444 108 W N 1.821 123.030 121.300 -0.151 0.000 2.962 108 W HA 0.766 5.426 4.660 0.001 0.000 0.341 108 W C -2.089 174.247 176.519 -0.305 0.000 1.155 108 W CA -1.114 55.991 57.345 -0.400 0.000 1.165 108 W CB 0.746 29.709 29.460 -0.828 0.000 1.435 108 W HN 0.446 nan 8.180 nan 0.000 0.546 109 L N 3.318 124.592 121.223 0.086 0.000 2.381 109 L HA 0.534 4.875 4.340 0.001 0.000 0.274 109 L C -0.728 176.194 176.870 0.086 0.000 0.988 109 L CA -0.929 53.961 54.840 0.082 0.000 0.824 109 L CB 2.147 44.186 42.059 -0.033 0.000 1.263 109 L HN 0.456 nan 8.230 nan 0.000 0.410 110 L N 2.557 123.889 121.223 0.181 0.000 2.313 110 L HA 0.667 5.007 4.340 0.001 0.000 0.283 110 L C -0.662 176.223 176.870 0.024 0.000 1.013 110 L CA 0.121 54.984 54.840 0.037 0.000 0.816 110 L CB 1.865 43.919 42.059 -0.009 0.000 1.236 110 L HN 0.548 nan 8.230 nan 0.000 0.419 111 T N 2.610 117.162 114.554 -0.003 0.000 2.807 111 T HA 0.454 4.804 4.350 0.001 0.000 0.279 111 T C -0.476 174.227 174.700 0.005 0.000 0.993 111 T CA -0.456 61.638 62.100 -0.009 0.000 0.970 111 T CB 1.625 70.482 68.868 -0.018 0.000 0.950 111 T HN 0.600 nan 8.240 nan 0.000 0.441 112 S N 1.393 117.089 115.700 -0.007 0.000 2.565 112 S HA 0.647 5.117 4.470 0.001 0.000 0.290 112 S C 0.756 175.358 174.600 0.004 0.000 1.150 112 S CA -0.899 57.307 58.200 0.010 0.000 1.058 112 S CB 1.391 64.585 63.200 -0.010 0.000 1.032 112 S HN 0.923 nan 8.310 nan 0.000 0.510 113 G N 1.915 110.734 108.800 0.032 0.000 2.398 113 G HA2 0.441 4.402 3.960 0.001 0.000 0.246 113 G HA3 0.441 4.402 3.960 0.001 0.000 0.246 113 G C 0.087 174.977 174.900 -0.017 0.000 1.289 113 G CA -0.161 44.945 45.100 0.010 0.000 0.869 113 G HN 0.720 nan 8.290 nan 0.000 0.543 114 T N -1.292 113.245 114.554 -0.029 0.000 2.865 114 T HA 0.716 5.066 4.350 0.001 0.000 0.294 114 T C 0.506 175.189 174.700 -0.028 0.000 1.119 114 T CA -0.156 61.919 62.100 -0.043 0.000 1.007 114 T CB 1.424 70.250 68.868 -0.070 0.000 1.225 114 T HN 0.840 nan 8.240 nan 0.000 0.515 115 T N -0.732 113.807 114.554 -0.024 0.000 2.766 115 T HA 0.293 4.644 4.350 0.001 0.000 0.295 115 T C 1.104 175.809 174.700 0.009 0.000 1.024 115 T CA -0.247 61.849 62.100 -0.006 0.000 1.018 115 T CB 0.277 69.146 68.868 0.002 0.000 1.002 115 T HN 0.733 nan 8.240 nan 0.000 0.532 116 E N 0.672 120.885 120.200 0.021 0.000 2.077 116 E HA -0.070 4.280 4.350 0.001 0.000 0.193 116 E C 2.456 179.098 176.600 0.070 0.000 0.989 116 E CA 1.188 57.611 56.400 0.038 0.000 0.800 116 E CB -0.488 29.230 29.700 0.031 0.000 0.746 116 E HN 0.794 nan 8.360 nan 0.000 0.452 117 A N 0.867 123.732 122.820 0.075 0.000 2.070 117 A HA -0.167 4.153 4.320 0.001 0.000 0.220 117 A C 1.449 179.160 177.584 0.212 0.000 1.159 117 A CA 1.399 53.511 52.037 0.125 0.000 0.656 117 A CB -0.396 18.663 19.000 0.098 0.000 0.800 117 A HN 0.221 nan 8.150 nan 0.000 0.453 118 N N -0.948 117.814 118.700 0.104 0.000 2.203 118 N HA 0.314 5.054 4.740 0.001 0.000 0.207 118 N C 1.413 176.825 175.510 -0.163 0.000 1.130 118 N CA 0.361 53.395 53.050 -0.027 0.000 0.861 118 N CB 0.228 38.662 38.487 -0.087 0.000 1.005 118 N HN 0.418 nan 8.380 nan 0.000 0.507 119 A N 1.710 124.531 122.820 0.002 0.000 1.972 119 A HA -0.151 4.169 4.320 0.001 0.000 0.219 119 A C 1.872 179.439 177.584 -0.028 0.000 1.169 119 A CA 0.895 52.922 52.037 -0.016 0.000 0.635 119 A CB -0.838 18.188 19.000 0.044 0.000 0.810 119 A HN 0.702 nan 8.150 nan 0.000 0.446 120 W N 1.330 122.628 121.300 -0.003 0.000 2.364 120 W HA -0.155 4.505 4.660 0.001 0.000 0.281 120 W C 0.871 177.388 176.519 -0.004 0.000 1.219 120 W CA 1.316 58.658 57.345 -0.005 0.000 1.220 120 W CB -0.593 28.864 29.460 -0.005 0.000 1.127 120 W HN 0.513 nan 8.180 nan 0.000 0.556 121 K N 1.344 121.154 120.400 -0.983 0.000 2.593 121 K HA 0.276 4.597 4.320 0.001 0.000 0.208 121 K C 1.173 177.495 176.600 -0.463 0.000 1.051 121 K CA 0.551 56.258 56.287 -0.966 0.000 1.111 121 K CB -0.097 31.418 32.500 -1.641 0.000 0.849 121 K HN -0.030 nan 8.250 nan 0.000 0.479 122 S N -0.431 115.103 115.700 -0.276 0.000 2.496 122 S HA 0.003 4.474 4.470 0.001 0.000 0.224 122 S C 0.439 174.977 174.600 -0.103 0.000 0.996 122 S CA -0.059 58.044 58.200 -0.161 0.000 0.927 122 S CB -0.086 63.054 63.200 -0.100 0.000 0.774 122 S HN 0.217 nan 8.310 nan 0.000 0.524 123 T N 2.510 117.010 114.554 -0.091 0.000 2.840 123 T HA 0.577 4.927 4.350 0.001 0.000 0.287 123 T C -0.605 174.076 174.700 -0.032 0.000 0.991 123 T CA -0.598 61.476 62.100 -0.042 0.000 0.964 123 T CB 1.482 70.331 68.868 -0.031 0.000 0.954 123 T HN 0.161 nan 8.240 nan 0.000 0.438 124 L N 2.729 123.963 121.223 0.018 0.000 2.379 124 L HA 0.795 5.135 4.340 0.001 0.000 0.269 124 L C -0.052 176.817 176.870 -0.002 0.000 1.084 124 L CA -0.965 53.901 54.840 0.044 0.000 0.802 124 L CB 1.428 43.590 42.059 0.171 0.000 1.175 124 L HN 0.329 nan 8.230 nan 0.000 0.448 125 V N 1.084 120.863 119.914 -0.225 0.000 2.823 125 V HA 0.980 5.101 4.120 0.001 0.000 0.312 125 V C -0.147 175.308 176.094 -1.064 0.000 1.072 125 V CA 0.149 62.130 62.300 -0.531 0.000 0.937 125 V CB 1.818 33.456 31.823 -0.308 0.000 1.013 125 V HN 0.871 nan 8.190 nan 0.000 0.430 126 G N 3.738 111.458 108.800 -1.800 0.000 2.634 126 G HA2 0.680 4.640 3.960 0.001 0.000 0.309 126 G HA3 0.680 4.640 3.960 0.001 0.000 0.309 126 G C -1.569 172.609 174.900 -1.204 0.000 1.299 126 G CA -0.153 43.966 45.100 -1.634 0.000 0.798 126 G HN 1.471 nan 8.290 nan 0.000 0.490 127 H N -1.665 117.028 119.070 -0.629 0.000 2.961 127 H HA 0.817 5.373 4.556 0.001 0.000 0.371 127 H C -1.926 173.547 175.328 0.242 0.000 1.190 127 H CA -0.959 54.997 56.048 -0.153 0.000 1.138 127 H CB 2.859 32.571 29.762 -0.084 0.000 1.816 127 H HN 0.314 nan 8.280 nan 0.000 0.551 128 D N 1.415 122.065 120.400 0.416 0.000 2.879 128 D HA 0.293 4.933 4.640 0.001 0.000 0.236 128 D C -0.799 175.596 176.300 0.159 0.000 1.171 128 D CA -0.498 53.651 54.000 0.249 0.000 0.868 128 D CB 2.660 43.624 40.800 0.274 0.000 1.598 128 D HN 0.639 nan 8.370 nan 0.000 0.497 129 T N 2.185 116.753 114.554 0.024 0.000 2.770 129 T HA 0.452 4.802 4.350 0.001 0.000 0.283 129 T C -0.257 174.433 174.700 -0.017 0.000 0.988 129 T CA -0.396 61.761 62.100 0.095 0.000 0.957 129 T CB 0.255 69.207 68.868 0.141 0.000 0.930 129 T HN 0.070 nan 8.240 nan 0.000 0.443 130 F N 2.474 122.615 119.950 0.319 0.000 2.443 130 F HA 0.600 5.127 4.527 0.001 0.000 0.335 130 F C 1.187 177.274 175.800 0.479 0.000 1.104 130 F CA -0.687 57.539 58.000 0.377 0.000 1.013 130 F CB 1.782 40.986 39.000 0.340 0.000 1.136 130 F HN 0.517 nan 8.300 nan 0.000 0.470 131 T N -1.423 113.536 114.554 0.675 0.000 2.901 131 T HA 0.405 4.755 4.350 0.001 0.000 0.293 131 T C 0.359 175.266 174.700 0.345 0.000 1.084 131 T CA -1.034 61.386 62.100 0.534 0.000 1.008 131 T CB 2.126 71.169 68.868 0.293 0.000 1.170 131 T HN 0.568 nan 8.240 nan 0.000 0.509 132 K N -0.045 120.362 120.400 0.012 0.000 2.365 132 K HA 0.250 4.571 4.320 0.001 0.000 0.197 132 K C 0.724 177.338 176.600 0.023 0.000 1.042 132 K CA 0.460 56.578 56.287 -0.281 0.000 0.987 132 K CB 0.106 32.334 32.500 -0.454 0.000 0.779 132 K HN 0.613 nan 8.250 nan 0.000 0.484 133 V N -0.856 119.089 119.914 0.052 0.000 3.040 133 V HA 0.528 4.649 4.120 0.001 0.000 0.312 133 V C -1.179 174.857 176.094 -0.097 0.000 1.115 133 V CA -1.280 60.987 62.300 -0.054 0.000 0.998 133 V CB 1.993 33.776 31.823 -0.067 0.000 1.042 133 V HN 0.144 nan 8.190 nan 0.000 0.433 134 K N 1.140 121.372 120.400 -0.279 0.000 2.477 134 K HA 0.797 5.117 4.320 0.001 0.000 0.255 134 K C -3.180 173.305 176.600 -0.193 0.000 0.952 134 K CA -1.760 54.384 56.287 -0.237 0.000 0.826 134 K CB 1.567 33.841 32.500 -0.378 0.000 1.331 134 K HN 0.510 nan 8.250 nan 0.000 0.437 135 P HA 0.017 nan 4.420 nan 0.000 0.265 135 P C -1.067 176.161 177.300 -0.120 0.000 1.187 135 P CA -0.063 62.980 63.100 -0.093 0.000 0.766 135 P CB 0.644 32.309 31.700 -0.058 0.000 0.820 136 S N 0.701 116.339 115.700 -0.102 0.000 2.588 136 S HA 0.921 5.392 4.470 0.001 0.000 0.275 136 S C -1.272 173.288 174.600 -0.067 0.000 1.130 136 S CA -0.688 57.452 58.200 -0.101 0.000 0.855 136 S CB 2.245 65.371 63.200 -0.124 0.000 1.116 136 S HN 0.647 nan 8.310 nan 0.000 0.472 137 A N 0.595 123.381 122.820 -0.056 0.000 2.605 137 A HA 0.899 5.220 4.320 0.001 0.000 0.294 137 A C -0.163 177.400 177.584 -0.035 0.000 1.062 137 A CA -0.495 51.518 52.037 -0.041 0.000 0.682 137 A CB 0.618 19.598 19.000 -0.034 0.000 1.278 137 A HN 2.048 nan 8.150 nan 0.000 0.410 138 A N 0.894 123.697 122.820 -0.029 0.000 2.448 138 A HA 0.586 4.907 4.320 0.001 0.000 0.239 138 A C 0.943 178.515 177.584 -0.021 0.000 1.080 138 A CA 0.559 52.581 52.037 -0.024 0.000 0.779 138 A CB -0.305 18.683 19.000 -0.021 0.000 1.026 138 A HN 1.335 nan 8.150 nan 0.000 0.499 139 S N 0.000 115.689 115.700 -0.018 0.000 2.498 139 S HA 0.000 4.470 4.470 0.001 0.000 0.327 139 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 139 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517