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 3a5u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGDTTITVV GNLTADPELR FTPSGAAVAN FTVASTPRMF DRQSGEWKDG DATA SEQUENCE EALFLRCNIW REAAENVAES LTRGSRVIVT GRLKQRSFXT REGEKRTVVE DATA SEQUENCE VEVDEIGPSL RYATAKVNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 2.000 124.819 122.820 -0.002 0.000 2.519 2 A HA 0.193 4.513 4.320 -0.000 0.000 0.297 2 A C 1.120 178.702 177.584 -0.003 0.000 1.472 2 A CA 2.170 54.205 52.037 -0.002 0.000 0.739 2 A CB -2.493 16.506 19.000 -0.002 0.000 1.096 2 A HN 2.613 nan 8.150 nan 0.000 0.414 3 G N -0.211 108.587 108.800 -0.004 0.000 2.581 3 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.291 3 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.291 3 G C -0.063 174.835 174.900 -0.004 0.000 1.277 3 G CA 0.488 45.585 45.100 -0.005 0.000 0.959 3 G HN 1.127 nan 8.290 nan 0.000 0.554 4 D N 0.073 120.470 120.400 -0.004 0.000 2.383 4 D HA 0.486 5.126 4.640 -0.000 0.000 0.248 4 D C 0.414 176.714 176.300 -0.001 0.000 1.170 4 D CA 0.414 54.412 54.000 -0.003 0.000 0.977 4 D CB 0.702 41.500 40.800 -0.003 0.000 1.120 4 D HN 0.307 nan 8.370 nan 0.000 0.481 5 T N 0.810 115.364 114.554 -0.000 0.000 2.727 5 T HA 0.310 4.660 4.350 -0.000 0.000 0.298 5 T C 0.462 175.163 174.700 0.001 0.000 0.942 5 T CA -0.586 61.515 62.100 0.000 0.000 0.997 5 T CB 0.510 69.378 68.868 0.001 0.000 0.917 5 T HN 0.348 nan 8.240 nan 0.000 0.487 6 T N 1.741 116.296 114.554 0.002 0.000 2.912 6 T HA 0.815 5.165 4.350 -0.000 0.000 0.280 6 T C -0.180 174.521 174.700 0.003 0.000 0.989 6 T CA -0.885 61.217 62.100 0.003 0.000 0.995 6 T CB 1.179 70.049 68.868 0.003 0.000 1.077 6 T HN 0.579 nan 8.240 nan 0.000 0.531 7 I N -0.162 120.411 120.570 0.005 0.000 2.785 7 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 7 I C -1.479 174.641 176.117 0.006 0.000 1.446 7 I CA -0.525 60.777 61.300 0.004 0.000 1.028 7 I CB 2.345 40.346 38.000 0.003 0.000 1.349 7 I HN 0.806 nan 8.210 nan 0.000 0.438 8 T N 5.723 120.279 114.554 0.003 0.000 2.807 8 T HA 0.637 4.987 4.350 -0.000 0.000 0.279 8 T C -0.954 173.747 174.700 0.001 0.000 0.993 8 T CA -0.409 61.693 62.100 0.004 0.000 0.970 8 T CB 1.870 70.737 68.868 -0.001 0.000 0.950 8 T HN 0.266 nan 8.240 nan 0.000 0.441 9 V N 3.497 123.414 119.914 0.006 0.000 2.656 9 V HA 0.635 4.755 4.120 -0.000 0.000 0.307 9 V C -0.489 175.604 176.094 -0.003 0.000 1.051 9 V CA -0.743 61.557 62.300 0.000 0.000 0.893 9 V CB 2.183 34.011 31.823 0.009 0.000 0.999 9 V HN 0.692 nan 8.190 nan 0.000 0.426 10 V N 2.911 122.815 119.914 -0.017 0.000 2.604 10 V HA 1.048 5.168 4.120 -0.000 0.000 0.305 10 V C 0.488 176.565 176.094 -0.029 0.000 1.043 10 V CA 0.415 62.701 62.300 -0.024 0.000 0.888 10 V CB 1.404 33.207 31.823 -0.034 0.000 0.995 10 V HN 1.220 nan 8.190 nan 0.000 0.429 11 G N 3.489 112.274 108.800 -0.026 0.000 2.323 11 G HA2 0.243 4.203 3.960 -0.000 0.000 0.291 11 G HA3 0.243 4.203 3.960 -0.000 0.000 0.291 11 G C -1.988 172.901 174.900 -0.017 0.000 1.278 11 G CA -0.773 44.309 45.100 -0.031 0.000 0.860 11 G HN 0.503 nan 8.290 nan 0.000 0.504 12 N N 0.272 118.963 118.700 -0.015 0.000 2.314 12 N HA 0.462 5.202 4.740 -0.000 0.000 0.304 12 N C -0.224 175.299 175.510 0.021 0.000 1.073 12 N CA -0.570 52.479 53.050 -0.001 0.000 0.822 12 N CB 2.325 40.817 38.487 0.009 0.000 1.280 12 N HN 0.460 nan 8.380 nan 0.000 0.489 13 L N 1.327 122.555 121.223 0.008 0.000 2.513 13 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 13 L C 2.117 179.031 176.870 0.074 0.000 1.187 13 L CA -0.074 54.794 54.840 0.046 0.000 0.895 13 L CB 0.064 42.098 42.059 -0.042 0.000 1.147 13 L HN 0.719 nan 8.230 nan 0.000 0.483 14 T N -0.291 114.341 114.554 0.129 0.000 2.962 14 T HA 0.149 4.499 4.350 -0.000 0.000 0.270 14 T C 0.638 175.390 174.700 0.087 0.000 1.088 14 T CA 0.672 62.852 62.100 0.134 0.000 1.127 14 T CB 0.165 69.150 68.868 0.194 0.000 0.883 14 T HN 0.718 nan 8.240 nan 0.000 0.493 15 A N 0.282 123.149 122.820 0.078 0.000 2.534 15 A HA 0.604 4.924 4.320 -0.000 0.000 0.300 15 A C -1.572 176.034 177.584 0.036 0.000 1.223 15 A CA -0.940 51.128 52.037 0.051 0.000 0.666 15 A CB 0.517 19.547 19.000 0.050 0.000 1.316 15 A HN 0.218 nan 8.150 nan 0.000 0.468 16 D N 1.999 122.413 120.400 0.024 0.000 2.382 16 D HA 0.387 5.026 4.640 -0.000 0.000 0.245 16 D C -2.259 174.061 176.300 0.033 0.000 1.120 16 D CA -0.519 53.486 54.000 0.008 0.000 0.890 16 D CB 0.463 41.266 40.800 0.006 0.000 1.201 16 D HN 0.217 nan 8.370 nan 0.000 0.433 17 P HA 0.015 nan 4.420 nan 0.000 0.266 17 P C -0.459 176.879 177.300 0.062 0.000 1.215 17 P CA 0.081 63.236 63.100 0.092 0.000 0.763 17 P CB 0.406 32.118 31.700 0.021 0.000 0.806 18 E N 2.256 122.494 120.200 0.063 0.000 2.220 18 E HA 0.129 4.479 4.350 -0.000 0.000 0.272 18 E C -0.170 176.411 176.600 -0.032 0.000 1.099 18 E CA -0.418 55.989 56.400 0.011 0.000 0.907 18 E CB 0.240 29.935 29.700 -0.009 0.000 1.022 18 E HN 0.314 nan 8.360 nan 0.000 0.428 19 L N 4.374 125.576 121.223 -0.036 0.000 2.289 19 L HA 0.418 4.758 4.340 -0.000 0.000 0.285 19 L C -0.408 176.398 176.870 -0.107 0.000 1.049 19 L CA 0.110 54.883 54.840 -0.112 0.000 0.804 19 L CB 0.736 42.759 42.059 -0.061 0.000 1.195 19 L HN 0.470 nan 8.230 nan 0.000 0.428 20 R N 2.936 123.273 120.500 -0.271 0.000 2.846 20 R HA 0.670 5.010 4.340 -0.000 0.000 0.263 20 R C -1.557 174.488 176.300 -0.424 0.000 1.080 20 R CA -0.727 55.296 56.100 -0.127 0.000 0.961 20 R CB 1.689 31.948 30.300 -0.068 0.000 1.231 20 R HN 0.466 nan 8.270 nan 0.000 0.465 21 F N -1.292 118.648 119.950 -0.016 0.000 2.675 21 F HA 0.484 5.011 4.527 0.000 0.000 0.324 21 F C 0.238 176.063 175.800 0.042 0.000 1.106 21 F CA -0.612 57.397 58.000 0.015 0.000 0.970 21 F CB 2.271 41.283 39.000 0.020 0.000 1.385 21 F HN 0.262 nan 8.300 nan 0.000 0.489 22 T N 0.289 115.023 114.554 0.300 0.000 2.908 22 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 22 T C -2.182 172.625 174.700 0.179 0.000 1.034 22 T CA -2.231 59.992 62.100 0.205 0.000 1.010 22 T CB 1.657 70.644 68.868 0.199 0.000 1.068 22 T HN 0.233 nan 8.240 nan 0.000 0.481 23 P HA -0.051 nan 4.420 nan 0.000 0.219 23 P C 1.136 178.482 177.300 0.076 0.000 1.144 23 P CA 0.970 64.119 63.100 0.082 0.000 0.806 23 P CB 0.159 31.896 31.700 0.062 0.000 0.771 24 S N -2.459 113.298 115.700 0.095 0.000 2.501 24 S HA 0.265 4.735 4.470 -0.000 0.000 0.220 24 S C 1.660 176.324 174.600 0.106 0.000 0.997 24 S CA 0.785 59.035 58.200 0.084 0.000 0.919 24 S CB -0.091 63.156 63.200 0.079 0.000 0.778 24 S HN 0.361 nan 8.310 nan 0.000 0.523 25 G N 0.996 109.896 108.800 0.167 0.000 2.229 25 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.189 25 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.189 25 G C 0.157 175.272 174.900 0.358 0.000 1.000 25 G CA -0.339 44.895 45.100 0.224 0.000 0.663 25 G HN 0.778 nan 8.290 nan 0.000 0.493 26 A N 0.573 123.556 122.820 0.272 0.000 2.524 26 A HA 0.712 5.031 4.320 -0.000 0.000 0.250 26 A C 0.954 178.617 177.584 0.132 0.000 1.078 26 A CA 1.186 53.358 52.037 0.225 0.000 0.761 26 A CB 0.259 19.392 19.000 0.222 0.000 1.012 26 A HN 2.052 nan 8.150 nan 0.000 0.500 27 A N 2.411 125.211 122.820 -0.033 0.000 2.327 27 A HA 0.571 4.891 4.320 -0.000 0.000 0.283 27 A C -0.092 177.280 177.584 -0.353 0.000 1.127 27 A CA -0.307 51.430 52.037 -0.500 0.000 0.810 27 A CB 0.691 19.432 19.000 -0.431 0.000 1.066 27 A HN 1.775 nan 8.150 nan 0.000 0.492 28 V N 1.764 121.334 119.914 -0.574 0.000 2.588 28 V HA 0.742 4.862 4.120 -0.000 0.000 0.304 28 V C -0.007 175.749 176.094 -0.563 0.000 1.042 28 V CA 0.047 61.894 62.300 -0.755 0.000 0.877 28 V CB 1.626 32.714 31.823 -1.225 0.000 0.996 28 V HN 1.475 nan 8.190 nan 0.000 0.425 29 A N 5.782 128.332 122.820 -0.451 0.000 2.337 29 A HA 0.844 5.164 4.320 -0.000 0.000 0.329 29 A C -0.553 176.876 177.584 -0.259 0.000 1.146 29 A CA -0.770 51.128 52.037 -0.231 0.000 0.800 29 A CB 1.021 20.004 19.000 -0.029 0.000 1.220 29 A HN 0.808 nan 8.150 nan 0.000 0.472 30 N N 0.556 119.149 118.700 -0.178 0.000 2.272 30 N HA 0.836 5.576 4.740 -0.000 0.000 0.305 30 N C -1.144 174.315 175.510 -0.085 0.000 1.103 30 N CA 0.068 52.950 53.050 -0.281 0.000 0.791 30 N CB 2.135 40.483 38.487 -0.232 0.000 1.356 30 N HN 0.695 nan 8.380 nan 0.000 0.486 31 F N -2.162 117.739 119.950 -0.082 0.000 2.900 31 F HA 0.480 5.007 4.527 0.000 0.000 0.321 31 F C -1.378 174.406 175.800 -0.027 0.000 1.160 31 F CA -0.895 57.077 58.000 -0.047 0.000 0.890 31 F CB 1.126 40.101 39.000 -0.042 0.000 1.334 31 F HN 0.087 nan 8.300 nan 0.000 0.459 32 T N 1.553 116.269 114.554 0.270 0.000 2.881 32 T HA 0.601 4.951 4.350 -0.000 0.000 0.290 32 T C -1.272 173.584 174.700 0.260 0.000 1.000 32 T CA -0.682 61.526 62.100 0.180 0.000 0.978 32 T CB 1.943 70.897 68.868 0.144 0.000 0.997 32 T HN 0.624 nan 8.240 nan 0.000 0.443 33 V N 2.887 122.920 119.914 0.198 0.000 2.406 33 V HA 0.607 4.727 4.120 -0.000 0.000 0.272 33 V C 0.480 176.582 176.094 0.015 0.000 1.043 33 V CA -0.783 61.595 62.300 0.130 0.000 0.915 33 V CB 0.928 32.822 31.823 0.117 0.000 0.988 33 V HN 1.078 nan 8.190 nan 0.000 0.466 34 A N 4.119 126.910 122.820 -0.049 0.000 2.279 34 A HA 0.578 4.898 4.320 -0.000 0.000 0.306 34 A C 0.347 177.754 177.584 -0.295 0.000 1.300 34 A CA -0.133 51.700 52.037 -0.341 0.000 0.925 34 A CB 0.600 19.470 19.000 -0.216 0.000 1.152 34 A HN 0.745 nan 8.150 nan 0.000 0.544 35 S N 2.545 118.038 115.700 -0.346 0.000 2.448 35 S HA 0.492 4.962 4.470 -0.000 0.000 0.320 35 S C -0.120 174.355 174.600 -0.209 0.000 1.071 35 S CA -0.315 57.765 58.200 -0.201 0.000 1.113 35 S CB 0.134 63.257 63.200 -0.129 0.000 0.972 35 S HN 0.644 nan 8.310 nan 0.000 0.465 36 T N 7.641 122.110 114.554 -0.142 0.000 2.753 36 T HA 0.399 4.749 4.350 -0.000 0.000 0.297 36 T C -2.627 172.042 174.700 -0.053 0.000 0.981 36 T CA -1.093 60.946 62.100 -0.101 0.000 0.956 36 T CB 1.050 69.876 68.868 -0.069 0.000 0.936 36 T HN 0.429 nan 8.240 nan 0.000 0.463 37 P HA 0.329 nan 4.420 nan 0.000 0.264 37 P C 0.208 177.502 177.300 -0.010 0.000 1.229 37 P CA -0.083 63.003 63.100 -0.024 0.000 0.780 37 P CB 0.132 31.820 31.700 -0.020 0.000 0.808 38 R N 2.730 123.229 120.500 -0.001 0.000 2.500 38 R HA 0.674 5.014 4.340 -0.000 0.000 0.275 38 R C 1.053 177.358 176.300 0.008 0.000 1.051 38 R CA 0.054 56.160 56.100 0.009 0.000 1.088 38 R CB -0.949 29.366 30.300 0.026 0.000 1.063 38 R HN 0.706 nan 8.270 nan 0.000 0.511 39 M N -1.450 118.155 119.600 0.009 0.000 2.259 39 M HA 0.070 4.550 4.480 -0.000 0.000 0.188 39 M C 0.258 176.561 176.300 0.004 0.000 0.665 39 M CA 1.839 57.143 55.300 0.007 0.000 0.464 39 M CB -2.599 30.007 32.600 0.010 0.000 1.063 39 M HN 2.352 nan 8.290 nan 0.000 0.912 40 F N -0.606 119.346 119.950 0.003 0.000 2.542 40 F HA 0.620 5.147 4.527 -0.000 0.000 0.323 40 F C 0.358 176.159 175.800 0.003 0.000 1.411 40 F CA 0.118 58.120 58.000 0.002 0.000 1.124 40 F CB -1.168 37.832 39.000 -0.001 0.000 1.331 40 F HN 1.748 nan 8.300 nan 0.000 0.560 41 D N 0.848 121.250 120.400 0.003 0.000 2.772 41 D HA 0.316 4.956 4.640 -0.000 0.000 0.227 41 D C 1.028 177.330 176.300 0.004 0.000 1.114 41 D CA 1.011 55.013 54.000 0.004 0.000 0.832 41 D CB 0.099 40.901 40.800 0.003 0.000 1.154 41 D HN 0.944 nan 8.370 nan 0.000 0.514 42 R N -0.344 120.159 120.500 0.005 0.000 2.622 42 R HA 0.416 4.756 4.340 -0.000 0.000 0.180 42 R C 2.030 178.334 176.300 0.007 0.000 0.813 42 R CA 0.769 56.873 56.100 0.006 0.000 1.049 42 R CB 0.039 30.343 30.300 0.008 0.000 1.438 42 R HN 0.576 nan 8.270 nan 0.000 0.636 43 Q N 1.734 121.539 119.800 0.007 0.000 3.035 43 Q HA 0.376 4.716 4.340 -0.000 0.000 0.252 43 Q C 0.870 176.874 176.000 0.006 0.000 1.158 43 Q CA 0.393 56.200 55.803 0.007 0.000 0.345 43 Q CB -0.832 27.911 28.738 0.008 0.000 5.642 43 Q HN 0.287 nan 8.270 nan 0.000 0.331 44 S N -0.622 115.081 115.700 0.005 0.000 2.580 44 S HA 0.325 4.795 4.470 -0.000 0.000 0.261 44 S C 1.765 176.367 174.600 0.004 0.000 1.366 44 S CA 0.385 58.588 58.200 0.004 0.000 0.996 44 S CB 0.019 63.221 63.200 0.004 0.000 0.902 44 S HN 1.063 nan 8.310 nan 0.000 0.566 45 G N 0.974 109.776 108.800 0.003 0.000 2.550 45 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.222 45 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.222 45 G C 0.658 175.559 174.900 0.002 0.000 1.113 45 G CA 1.544 46.645 45.100 0.003 0.000 0.748 45 G HN 1.072 nan 8.290 nan 0.000 0.585 46 E N -1.454 118.747 120.200 0.002 0.000 2.620 46 E HA 0.493 4.843 4.350 -0.000 0.000 0.255 46 E C -0.168 176.434 176.600 0.002 0.000 1.346 46 E CA 0.027 56.429 56.400 0.002 0.000 1.013 46 E CB 0.049 29.750 29.700 0.002 0.000 1.131 46 E HN 1.307 nan 8.360 nan 0.000 0.608 47 W N -1.649 119.652 121.300 0.002 0.000 2.936 47 W HA 0.759 5.419 4.660 -0.000 0.000 0.338 47 W C 0.114 176.635 176.519 0.002 0.000 1.121 47 W CA 0.214 57.561 57.345 0.003 0.000 1.209 47 W CB 0.295 29.757 29.460 0.003 0.000 1.420 47 W HN 1.516 nan 8.180 nan 0.000 0.516 48 K N 0.394 120.795 120.400 0.003 0.000 1.898 48 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 48 K C -0.777 175.825 176.600 0.003 0.000 0.625 48 K CA 0.211 56.500 56.287 0.003 0.000 0.463 48 K CB -0.422 32.080 32.500 0.002 0.000 1.666 48 K HN 0.747 nan 8.250 nan 0.000 0.513 49 D N 0.479 120.881 120.400 0.004 0.000 2.304 49 D HA 0.484 5.124 4.640 -0.000 0.000 0.247 49 D C 0.471 176.774 176.300 0.004 0.000 1.089 49 D CA 0.581 54.582 54.000 0.003 0.000 0.910 49 D CB 1.316 42.117 40.800 0.002 0.000 1.199 49 D HN 0.785 nan 8.370 nan 0.000 0.426 50 G N 0.199 108.999 108.800 0.000 0.000 2.511 50 G HA2 0.291 4.251 3.960 -0.000 0.000 0.316 50 G HA3 0.291 4.251 3.960 -0.000 0.000 0.316 50 G C 0.068 174.970 174.900 0.003 0.000 1.210 50 G CA -0.312 44.789 45.100 0.003 0.000 0.969 50 G HN 0.276 nan 8.290 nan 0.000 0.492 51 E N -0.635 119.573 120.200 0.013 0.000 2.459 51 E HA 0.378 4.728 4.350 -0.000 0.000 0.264 51 E C 0.382 176.982 176.600 -0.000 0.000 1.055 51 E CA 0.356 56.773 56.400 0.028 0.000 0.957 51 E CB 0.670 30.396 29.700 0.043 0.000 0.952 51 E HN 0.629 nan 8.360 nan 0.000 0.448 52 A N 3.504 126.327 122.820 0.006 0.000 2.306 52 A HA 0.567 4.887 4.320 -0.000 0.000 0.330 52 A C -1.112 176.357 177.584 -0.192 0.000 1.146 52 A CA -0.691 51.243 52.037 -0.171 0.000 0.827 52 A CB 0.725 19.511 19.000 -0.358 0.000 1.178 52 A HN 0.517 nan 8.150 nan 0.000 0.490 53 L N 1.620 122.649 121.223 -0.324 0.000 2.296 53 L HA 0.717 5.057 4.340 -0.000 0.000 0.286 53 L C -1.623 175.009 176.870 -0.397 0.000 1.023 53 L CA -0.121 54.596 54.840 -0.204 0.000 0.812 53 L CB 0.502 42.501 42.059 -0.100 0.000 1.223 53 L HN 0.509 nan 8.230 nan 0.000 0.421 54 F N 6.096 126.048 119.950 0.004 0.000 2.427 54 F HA 0.559 5.086 4.527 -0.000 0.000 0.348 54 F C -0.476 175.319 175.800 -0.008 0.000 1.125 54 F CA -0.457 57.545 58.000 0.003 0.000 0.989 54 F CB 1.264 40.264 39.000 0.000 0.000 1.165 54 F HN 0.205 nan 8.300 nan 0.000 0.442 55 L N 3.844 125.133 121.223 0.111 0.000 2.356 55 L HA 0.545 4.885 4.340 -0.000 0.000 0.277 55 L C -0.079 176.798 176.870 0.012 0.000 0.996 55 L CA -0.908 53.960 54.840 0.047 0.000 0.822 55 L CB 2.100 44.166 42.059 0.013 0.000 1.256 55 L HN 0.537 nan 8.230 nan 0.000 0.413 56 R N 2.053 122.531 120.500 -0.038 0.000 2.340 56 R HA 0.463 4.803 4.340 -0.000 0.000 0.300 56 R C -1.148 175.024 176.300 -0.213 0.000 1.069 56 R CA -0.126 55.902 56.100 -0.121 0.000 0.984 56 R CB 0.723 30.942 30.300 -0.135 0.000 1.003 56 R HN 0.643 nan 8.270 nan 0.000 0.459 57 C N 3.676 122.724 119.300 -0.420 0.000 2.435 57 C HA 0.578 5.038 4.460 -0.000 0.000 0.333 57 C C -0.859 173.742 174.990 -0.648 0.000 1.202 57 C CA -0.887 57.799 59.018 -0.553 0.000 1.830 57 C CB 1.459 28.740 27.740 -0.764 0.000 2.326 57 C HN 0.845 nan 8.230 nan 0.000 0.507 58 N N 1.875 120.340 118.700 -0.392 0.000 2.284 58 N HA 0.719 5.459 4.740 -0.000 0.000 0.300 58 N C -1.214 174.160 175.510 -0.226 0.000 1.047 58 N CA -0.292 52.550 53.050 -0.347 0.000 0.821 58 N CB 2.321 40.715 38.487 -0.155 0.000 1.337 58 N HN 0.741 nan 8.380 nan 0.000 0.482 59 I N 0.428 120.803 120.570 -0.324 0.000 2.802 59 I HA 0.550 4.720 4.170 -0.000 0.000 0.298 59 I C -1.569 174.340 176.117 -0.348 0.000 1.176 59 I CA -0.726 60.508 61.300 -0.110 0.000 1.025 59 I CB 1.757 39.798 38.000 0.068 0.000 1.243 59 I HN 0.432 nan 8.210 nan 0.000 0.424 60 W N 5.953 127.239 121.300 -0.024 0.000 2.762 60 W HA 0.794 5.454 4.660 0.000 0.000 0.355 60 W C 0.160 176.661 176.519 -0.029 0.000 1.124 60 W CA -0.054 57.268 57.345 -0.039 0.000 1.141 60 W CB 0.700 30.140 29.460 -0.033 0.000 1.432 60 W HN 0.610 nan 8.180 nan 0.000 0.586 61 R N -0.235 120.400 120.500 0.224 0.000 3.923 61 R HA -0.311 4.029 4.340 -0.000 0.000 0.435 61 R C 1.422 177.766 176.300 0.074 0.000 0.241 61 R CA 1.116 57.298 56.100 0.138 0.000 1.381 61 R CB -1.039 29.346 30.300 0.142 0.000 1.052 61 R HN 0.721 nan 8.270 nan 0.000 0.540 62 E N 0.449 120.693 120.200 0.073 0.000 2.113 62 E HA -0.343 4.007 4.350 -0.000 0.000 0.210 62 E C 1.966 178.591 176.600 0.042 0.000 1.040 62 E CA 2.227 58.660 56.400 0.056 0.000 0.847 62 E CB -0.166 29.565 29.700 0.052 0.000 0.755 62 E HN 0.540 nan 8.360 nan 0.000 0.459 63 A N 0.934 123.784 122.820 0.049 0.000 1.948 63 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 63 A C 2.367 179.967 177.584 0.027 0.000 1.177 63 A CA 2.280 54.343 52.037 0.042 0.000 0.636 63 A CB -0.771 18.266 19.000 0.061 0.000 0.815 63 A HN 0.458 nan 8.150 nan 0.000 0.449 64 A N -0.296 122.531 122.820 0.011 0.000 1.902 64 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 64 A C 1.910 179.467 177.584 -0.044 0.000 1.181 64 A CA 1.735 53.747 52.037 -0.042 0.000 0.623 64 A CB -0.519 18.398 19.000 -0.138 0.000 0.818 64 A HN 0.640 nan 8.150 nan 0.000 0.443 65 E N 0.101 120.286 120.200 -0.024 0.000 2.072 65 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 65 E C 1.807 178.411 176.600 0.007 0.000 0.985 65 E CA 1.164 57.568 56.400 0.005 0.000 0.801 65 E CB -0.173 29.557 29.700 0.049 0.000 0.750 65 E HN 0.567 nan 8.360 nan 0.000 0.452 66 N N 0.507 119.210 118.700 0.006 0.000 2.120 66 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 66 N C 1.971 177.466 175.510 -0.025 0.000 1.024 66 N CA 0.848 53.896 53.050 -0.003 0.000 0.852 66 N CB -0.430 38.059 38.487 0.002 0.000 1.003 66 N HN 0.014 nan 8.380 nan 0.000 0.424 67 V N 1.798 121.694 119.914 -0.031 0.000 2.287 67 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 67 V C 2.434 178.476 176.094 -0.087 0.000 1.053 67 V CA 1.973 64.227 62.300 -0.077 0.000 1.027 67 V CB -0.929 30.863 31.823 -0.052 0.000 0.646 67 V HN 0.329 nan 8.190 nan 0.000 0.447 68 A N -0.816 121.976 122.820 -0.046 0.000 1.968 68 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 68 A C 2.135 179.705 177.584 -0.024 0.000 1.169 68 A CA 1.555 53.573 52.037 -0.033 0.000 0.638 68 A CB -0.373 18.619 19.000 -0.013 0.000 0.812 68 A HN 0.642 nan 8.150 nan 0.000 0.446 69 E N -0.486 119.705 120.200 -0.016 0.000 2.216 69 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 69 E C 1.749 178.335 176.600 -0.023 0.000 0.988 69 E CA 1.102 57.496 56.400 -0.009 0.000 0.834 69 E CB 0.033 29.735 29.700 0.002 0.000 0.772 69 E HN 0.541 nan 8.360 nan 0.000 0.479 70 S N 0.022 115.698 115.700 -0.041 0.000 2.497 70 S HA 0.170 4.640 4.470 -0.000 0.000 0.221 70 S C 0.621 175.181 174.600 -0.067 0.000 1.037 70 S CA 0.025 58.196 58.200 -0.047 0.000 0.920 70 S CB 0.518 63.689 63.200 -0.048 0.000 0.800 70 S HN 0.021 nan 8.310 nan 0.000 0.505 71 L N 1.367 122.533 121.223 -0.096 0.000 2.319 71 L HA 0.673 5.013 4.340 -0.000 0.000 0.267 71 L C 0.211 177.020 176.870 -0.102 0.000 1.011 71 L CA -0.647 54.118 54.840 -0.124 0.000 0.818 71 L CB 1.990 43.916 42.059 -0.221 0.000 1.316 71 L HN 0.100 nan 8.230 nan 0.000 0.432 72 T N -2.525 111.976 114.554 -0.087 0.000 2.696 72 T HA 0.381 4.731 4.350 -0.000 0.000 0.291 72 T C -0.368 174.302 174.700 -0.050 0.000 1.095 72 T CA -1.009 61.057 62.100 -0.057 0.000 1.026 72 T CB 1.554 70.403 68.868 -0.032 0.000 1.390 72 T HN 0.574 nan 8.240 nan 0.000 0.513 73 R N -0.109 120.378 120.500 -0.021 0.000 2.583 73 R HA 0.307 4.647 4.340 -0.000 0.000 0.274 73 R C 1.497 177.794 176.300 -0.005 0.000 0.998 73 R CA 1.949 58.047 56.100 -0.003 0.000 1.081 73 R CB -0.619 29.687 30.300 0.011 0.000 0.940 73 R HN 1.429 nan 8.270 nan 0.000 0.413 74 G N 2.254 111.056 108.800 0.004 0.000 2.253 74 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.251 74 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.251 74 G C -0.050 174.849 174.900 -0.002 0.000 0.998 74 G CA 0.342 45.447 45.100 0.008 0.000 0.621 74 G HN 0.655 nan 8.290 nan 0.000 0.524 75 S N 0.956 116.641 115.700 -0.025 0.000 2.552 75 S HA 0.348 4.818 4.470 -0.000 0.000 0.289 75 S C 0.677 175.258 174.600 -0.033 0.000 1.304 75 S CA -0.072 58.106 58.200 -0.037 0.000 1.063 75 S CB 1.216 64.370 63.200 -0.077 0.000 0.848 75 S HN 0.612 nan 8.310 nan 0.000 0.499 76 R N 2.249 122.741 120.500 -0.015 0.000 2.265 76 R HA 0.458 4.798 4.340 -0.000 0.000 0.314 76 R C -0.504 175.770 176.300 -0.044 0.000 1.053 76 R CA -0.361 55.730 56.100 -0.014 0.000 0.931 76 R CB 0.288 30.594 30.300 0.010 0.000 1.024 76 R HN 0.550 nan 8.270 nan 0.000 0.457 77 V N 2.301 122.187 119.914 -0.046 0.000 3.078 77 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 77 V C -0.480 175.595 176.094 -0.032 0.000 1.138 77 V CA -1.091 61.177 62.300 -0.053 0.000 1.007 77 V CB 2.139 33.914 31.823 -0.080 0.000 1.045 77 V HN 0.658 nan 8.190 nan 0.000 0.432 78 I N 2.297 122.850 120.570 -0.028 0.000 2.378 78 I HA 0.731 4.901 4.170 -0.000 0.000 0.291 78 I C -0.807 175.314 176.117 0.007 0.000 0.992 78 I CA -0.937 60.354 61.300 -0.015 0.000 1.154 78 I CB 1.837 39.823 38.000 -0.024 0.000 1.315 78 I HN 0.416 nan 8.210 nan 0.000 0.448 79 V N 4.267 124.195 119.914 0.024 0.000 2.709 79 V HA 0.568 4.688 4.120 -0.000 0.000 0.308 79 V C -0.201 175.915 176.094 0.036 0.000 1.062 79 V CA -0.388 61.943 62.300 0.051 0.000 0.901 79 V CB 2.478 34.358 31.823 0.093 0.000 1.003 79 V HN 0.905 nan 8.190 nan 0.000 0.425 80 T N 0.972 115.549 114.554 0.038 0.000 2.876 80 T HA 0.962 5.312 4.350 -0.000 0.000 0.289 80 T C -0.041 174.679 174.700 0.034 0.000 1.014 80 T CA -0.147 61.970 62.100 0.028 0.000 0.986 80 T CB 2.177 71.056 68.868 0.019 0.000 1.021 80 T HN 1.258 nan 8.240 nan 0.000 0.458 81 G N 1.307 110.123 108.800 0.025 0.000 2.435 81 G HA2 0.628 4.588 3.960 -0.000 0.000 0.296 81 G HA3 0.628 4.588 3.960 -0.000 0.000 0.296 81 G C -1.892 173.018 174.900 0.016 0.000 1.240 81 G CA -1.155 43.961 45.100 0.026 0.000 0.872 81 G HN 0.905 nan 8.290 nan 0.000 0.480 82 R N -0.079 120.430 120.500 0.014 0.000 2.628 82 R HA 0.588 4.928 4.340 -0.000 0.000 0.288 82 R C -0.986 175.317 176.300 0.005 0.000 0.980 82 R CA -0.911 55.193 56.100 0.008 0.000 0.891 82 R CB 2.036 32.340 30.300 0.006 0.000 1.188 82 R HN 0.422 nan 8.270 nan 0.000 0.450 83 L N 3.093 124.317 121.223 0.002 0.000 2.410 83 L HA 0.222 4.562 4.340 -0.000 0.000 0.273 83 L C -0.045 176.825 176.870 -0.001 0.000 1.144 83 L CA 0.169 55.009 54.840 -0.001 0.000 0.863 83 L CB 0.407 42.465 42.059 -0.001 0.000 1.140 83 L HN 0.430 nan 8.230 nan 0.000 0.463 84 K N 4.054 124.452 120.400 -0.002 0.000 2.371 84 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 84 K C -0.872 175.726 176.600 -0.002 0.000 0.934 84 K CA -0.727 55.560 56.287 0.001 0.000 0.798 84 K CB 2.329 34.833 32.500 0.006 0.000 1.204 84 K HN 0.471 nan 8.250 nan 0.000 0.427 85 Q N 1.250 121.052 119.800 0.003 0.000 2.230 85 Q HA 0.398 4.738 4.340 -0.000 0.000 0.248 85 Q C -0.840 175.168 176.000 0.013 0.000 0.915 85 Q CA -0.407 55.399 55.803 0.006 0.000 0.900 85 Q CB 1.392 30.137 28.738 0.011 0.000 1.229 85 Q HN 0.321 nan 8.270 nan 0.000 0.439 86 R N 0.946 121.456 120.500 0.016 0.000 2.533 86 R HA 0.337 4.677 4.340 -0.000 0.000 0.288 86 R C -1.328 175.022 176.300 0.083 0.000 1.039 86 R CA -0.363 55.762 56.100 0.042 0.000 0.909 86 R CB 1.756 32.067 30.300 0.019 0.000 1.195 86 R HN 0.586 nan 8.270 nan 0.000 0.438 87 S N 4.375 120.139 115.700 0.107 0.000 2.494 87 S HA 0.200 4.670 4.470 -0.000 0.000 0.312 87 S C -0.620 174.109 174.600 0.214 0.000 1.121 87 S CA -0.168 58.107 58.200 0.124 0.000 1.068 87 S CB -0.217 63.028 63.200 0.075 0.000 1.141 87 S HN 0.293 nan 8.310 nan 0.000 0.527 91 R N 0.753 121.190 120.500 -0.105 0.000 4.142 91 R HA 0.614 4.953 4.340 -0.000 0.000 0.135 91 R C 0.145 176.425 176.300 -0.034 0.000 0.823 91 R CA 0.938 56.998 56.100 -0.065 0.000 0.963 91 R CB -0.443 29.827 30.300 -0.050 0.000 1.474 91 R HN 0.474 nan 8.270 nan 0.000 0.460 92 E N 0.707 120.897 120.200 -0.016 0.000 2.373 92 E HA 0.499 4.849 4.350 -0.000 0.000 0.233 92 E C -0.763 175.840 176.600 0.005 0.000 1.035 92 E CA -0.232 56.165 56.400 -0.004 0.000 0.930 92 E CB 0.950 30.651 29.700 0.002 0.000 1.278 92 E HN 0.742 nan 8.360 nan 0.000 0.452 93 G N 1.245 110.044 108.800 -0.001 0.000 2.936 93 G HA2 0.142 4.102 3.960 -0.000 0.000 0.227 93 G HA3 0.142 4.102 3.960 -0.000 0.000 0.227 93 G C 0.525 175.424 174.900 -0.000 0.000 3.708 93 G CA -0.144 44.960 45.100 0.008 0.000 0.519 93 G HN 0.328 nan 8.290 nan 0.000 0.369 94 E N 0.184 120.381 120.200 -0.004 0.000 2.330 94 E HA -0.008 4.341 4.350 -0.000 0.000 0.239 94 E C 1.555 178.148 176.600 -0.010 0.000 1.097 94 E CA 3.247 59.641 56.400 -0.009 0.000 1.031 94 E CB -0.579 29.119 29.700 -0.004 0.000 0.885 94 E HN 2.284 nan 8.360 nan 0.000 0.479 95 K N -0.962 119.440 120.400 0.003 0.000 3.157 95 K HA 0.676 4.996 4.320 -0.000 0.000 0.173 95 K C 0.331 176.952 176.600 0.034 0.000 1.127 95 K CA 0.856 57.149 56.287 0.010 0.000 0.849 95 K CB -0.612 31.893 32.500 0.010 0.000 1.038 95 K HN 1.071 nan 8.250 nan 0.000 0.603 96 R N -0.105 120.425 120.500 0.051 0.000 2.919 96 R HA 0.649 4.989 4.340 -0.000 0.000 0.271 96 R C 0.636 176.999 176.300 0.105 0.000 0.995 96 R CA 1.007 57.160 56.100 0.088 0.000 1.158 96 R CB 0.027 30.410 30.300 0.139 0.000 1.071 96 R HN 1.394 nan 8.270 nan 0.000 0.476 97 T N -0.258 114.349 114.554 0.088 0.000 3.798 97 T HA 0.458 4.808 4.350 -0.000 0.000 0.339 97 T C -0.990 173.733 174.700 0.038 0.000 0.967 97 T CA 0.121 62.262 62.100 0.068 0.000 1.046 97 T CB 0.250 69.147 68.868 0.048 0.000 1.092 97 T HN 1.674 nan 8.240 nan 0.000 0.465 98 V N 2.952 122.875 119.914 0.015 0.000 2.715 98 V HA 0.942 5.062 4.120 -0.000 0.000 0.310 98 V C 0.020 176.099 176.094 -0.025 0.000 1.054 98 V CA -0.802 61.487 62.300 -0.018 0.000 0.928 98 V CB 1.671 33.458 31.823 -0.059 0.000 1.007 98 V HN 0.659 nan 8.190 nan 0.000 0.437 99 V N 3.170 123.073 119.914 -0.019 0.000 2.953 99 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 99 V C 0.219 176.291 176.094 -0.037 0.000 1.073 99 V CA -0.093 62.196 62.300 -0.018 0.000 1.064 99 V CB 1.108 32.927 31.823 -0.005 0.000 1.047 99 V HN 1.129 nan 8.190 nan 0.000 0.478 100 E N 0.872 121.049 120.200 -0.037 0.000 2.390 100 E HA 0.480 4.830 4.350 -0.000 0.000 0.280 100 E C -1.900 174.674 176.600 -0.043 0.000 0.992 100 E CA -0.766 55.599 56.400 -0.059 0.000 0.790 100 E CB 2.476 32.124 29.700 -0.086 0.000 1.248 100 E HN 0.339 nan 8.360 nan 0.000 0.447 101 V N 1.611 121.491 119.914 -0.057 0.000 2.427 101 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 101 V C -0.256 175.816 176.094 -0.036 0.000 1.034 101 V CA -0.506 61.773 62.300 -0.037 0.000 0.893 101 V CB 1.372 33.177 31.823 -0.030 0.000 0.982 101 V HN 0.611 nan 8.190 nan 0.000 0.452 102 E N 4.087 124.291 120.200 0.006 0.000 2.014 102 E HA 0.343 4.693 4.350 -0.000 0.000 0.275 102 E C -0.600 176.034 176.600 0.057 0.000 0.997 102 E CA -0.286 56.145 56.400 0.052 0.000 0.804 102 E CB 0.901 30.640 29.700 0.063 0.000 1.090 102 E HN 0.490 nan 8.360 nan 0.000 0.401 103 V N 5.034 124.983 119.914 0.058 0.000 2.673 103 V HA -0.016 4.104 4.120 -0.000 0.000 0.303 103 V C 0.723 176.870 176.094 0.089 0.000 1.046 103 V CA 0.318 62.663 62.300 0.074 0.000 1.126 103 V CB 1.022 32.905 31.823 0.100 0.000 0.934 103 V HN 0.729 nan 8.190 nan 0.000 0.487 104 D N 1.459 121.900 120.400 0.067 0.000 2.394 104 D HA 0.153 4.793 4.640 -0.000 0.000 0.226 104 D C 0.536 176.869 176.300 0.056 0.000 0.990 104 D CA 0.690 54.724 54.000 0.057 0.000 0.902 104 D CB 0.652 41.474 40.800 0.036 0.000 1.038 104 D HN 0.664 nan 8.370 nan 0.000 0.499 105 E N -0.034 120.199 120.200 0.054 0.000 2.372 105 E HA 0.494 4.844 4.350 -0.000 0.000 0.279 105 E C -0.943 175.688 176.600 0.052 0.000 0.946 105 E CA -0.536 55.891 56.400 0.046 0.000 0.769 105 E CB 3.121 32.839 29.700 0.029 0.000 1.230 105 E HN -0.021 nan 8.360 nan 0.000 0.442 106 I N -0.112 120.484 120.570 0.043 0.000 2.827 106 I HA 0.747 4.917 4.170 -0.000 0.000 0.298 106 I C -1.211 174.903 176.117 -0.004 0.000 1.235 106 I CA -0.350 60.969 61.300 0.032 0.000 1.021 106 I CB 2.222 40.258 38.000 0.059 0.000 1.259 106 I HN 0.620 nan 8.210 nan 0.000 0.427 107 G N 4.995 113.781 108.800 -0.024 0.000 2.673 107 G HA2 0.550 4.510 3.960 -0.000 0.000 0.292 107 G HA3 0.550 4.510 3.960 -0.000 0.000 0.292 107 G C -3.312 171.556 174.900 -0.053 0.000 1.450 107 G CA -0.974 44.102 45.100 -0.039 0.000 0.837 107 G HN 0.336 nan 8.290 nan 0.000 0.505 108 P HA 0.243 nan 4.420 nan 0.000 0.271 108 P C 0.271 177.539 177.300 -0.053 0.000 1.216 108 P CA 0.091 63.155 63.100 -0.059 0.000 0.771 108 P CB 1.642 33.311 31.700 -0.052 0.000 0.864 109 S N 2.653 118.316 115.700 -0.061 0.000 2.576 109 S HA 0.166 4.636 4.470 -0.000 0.000 0.276 109 S C 0.938 175.488 174.600 -0.083 0.000 1.339 109 S CA -0.550 57.602 58.200 -0.080 0.000 1.039 109 S CB -0.300 62.834 63.200 -0.110 0.000 0.902 109 S HN 0.352 nan 8.310 nan 0.000 0.516 110 L N 4.700 125.870 121.223 -0.090 0.000 2.848 110 L HA 0.326 4.666 4.340 -0.000 0.000 0.240 110 L C 2.184 178.983 176.870 -0.118 0.000 1.232 110 L CA -0.162 54.631 54.840 -0.078 0.000 1.031 110 L CB -0.319 41.709 42.059 -0.052 0.000 1.338 110 L HN 0.742 nan 8.230 nan 0.000 0.509 111 R N 0.424 120.784 120.500 -0.233 0.000 2.073 111 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 111 R C 0.757 176.856 176.300 -0.336 0.000 1.120 111 R CA 1.694 57.547 56.100 -0.412 0.000 0.967 111 R CB 0.151 30.003 30.300 -0.747 0.000 0.862 111 R HN 0.298 nan 8.270 nan 0.000 0.436 112 Y N -1.514 118.778 120.300 -0.014 0.000 2.675 112 Y HA 0.547 5.097 4.550 0.000 0.000 0.248 112 Y C -0.103 175.789 175.900 -0.014 0.000 1.161 112 Y CA -0.364 57.728 58.100 -0.013 0.000 1.203 112 Y CB 0.952 39.404 38.460 -0.014 0.000 1.262 112 Y HN 0.129 nan 8.280 nan 0.000 0.544 113 A N -0.050 122.821 122.820 0.085 0.000 2.587 113 A HA 0.757 5.077 4.320 -0.000 0.000 0.293 113 A C -0.183 177.411 177.584 0.016 0.000 1.087 113 A CA -0.411 51.656 52.037 0.049 0.000 0.692 113 A CB 0.780 19.803 19.000 0.039 0.000 1.291 113 A HN 0.083 nan 8.150 nan 0.000 0.407 114 T N -1.241 113.320 114.554 0.012 0.000 2.952 114 T HA 0.876 5.226 4.350 -0.000 0.000 0.286 114 T C -0.168 174.530 174.700 -0.003 0.000 1.024 114 T CA -0.134 61.967 62.100 0.002 0.000 1.029 114 T CB 1.751 70.622 68.868 0.004 0.000 1.094 114 T HN 2.229 nan 8.240 nan 0.000 0.515 115 A N 0.096 122.912 122.820 -0.007 0.000 2.488 115 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 115 A C -0.259 177.320 177.584 -0.008 0.000 1.045 115 A CA -0.901 51.130 52.037 -0.010 0.000 0.703 115 A CB 0.750 19.741 19.000 -0.015 0.000 1.271 115 A HN 1.329 nan 8.150 nan 0.000 0.400 116 K N 1.339 121.735 120.400 -0.007 0.000 2.285 116 K HA 0.599 4.919 4.320 -0.000 0.000 0.286 116 K C -0.366 176.230 176.600 -0.007 0.000 1.072 116 K CA -0.283 56.001 56.287 -0.006 0.000 0.913 116 K CB 0.549 33.047 32.500 -0.004 0.000 1.067 116 K HN 1.231 nan 8.250 nan 0.000 0.479 117 V N 3.672 123.583 119.914 -0.006 0.000 2.385 117 V HA 0.360 4.480 4.120 -0.000 0.000 0.269 117 V C -0.425 175.667 176.094 -0.003 0.000 1.043 117 V CA -0.958 61.339 62.300 -0.005 0.000 0.906 117 V CB 0.099 31.919 31.823 -0.006 0.000 0.995 117 V HN 1.063 nan 8.190 nan 0.000 0.467 118 N N 3.356 122.055 118.700 -0.002 0.000 2.260 118 N HA 0.494 5.234 4.740 -0.000 0.000 0.293 118 N C -0.801 174.710 175.510 0.003 0.000 1.058 118 N CA -1.041 52.009 53.050 0.001 0.000 0.824 118 N CB 1.786 40.274 38.487 0.001 0.000 1.551 118 N HN 0.414 nan 8.380 nan 0.000 0.475 119 K N 0.000 120.403 120.400 0.005 0.000 2.780 119 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 119 K CA 0.000 56.291 56.287 0.007 0.000 0.838 119 K CB 0.000 32.505 32.500 0.008 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543