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 3bdb_1_F DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKNNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQFE GSNEGSKSSD GEGSSC 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.120 176.117 0.004 0.000 1.063 3 I CA 0.000 61.298 61.300 -0.002 0.000 1.566 3 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 4 K N 4.930 125.336 120.400 0.010 0.000 2.489 4 K HA 0.123 4.443 4.320 0.000 0.000 0.278 4 K C -0.319 176.297 176.600 0.027 0.000 1.000 4 K CA 0.191 56.492 56.287 0.024 0.000 1.012 4 K CB 0.509 33.032 32.500 0.037 0.000 0.903 4 K HN 0.728 nan 8.250 nan 0.000 0.485 5 E N 4.084 124.309 120.200 0.043 0.000 2.186 5 E HA 0.114 4.464 4.350 0.000 0.000 0.255 5 E C -0.818 175.823 176.600 0.069 0.000 0.881 5 E CA -0.858 55.567 56.400 0.043 0.000 0.752 5 E CB 0.570 30.288 29.700 0.030 0.000 1.176 5 E HN 0.210 nan 8.360 nan 0.000 0.421 6 L N 4.411 125.685 121.223 0.086 0.000 2.795 6 L HA -0.123 4.217 4.340 0.000 0.000 0.290 6 L C 0.458 177.390 176.870 0.104 0.000 1.206 6 L CA 1.168 56.083 54.840 0.126 0.000 0.919 6 L CB -0.702 41.434 42.059 0.128 0.000 1.227 6 L HN 0.644 nan 8.230 nan 0.000 0.483 7 H N 2.708 121.825 119.070 0.078 0.000 3.115 7 H HA 0.178 4.734 4.556 0.000 0.000 0.324 7 H C -0.520 174.838 175.328 0.049 0.000 1.007 7 H CA -0.081 56.003 56.048 0.059 0.000 1.385 7 H CB 0.523 30.321 29.762 0.059 0.000 1.351 7 H HN 0.351 nan 8.280 nan 0.000 0.592 8 V N 5.887 125.216 119.914 -0.975 0.000 2.439 8 V HA 0.231 4.351 4.120 0.000 0.000 0.282 8 V C 0.104 175.874 176.094 -0.541 0.000 1.039 8 V CA -0.445 61.504 62.300 -0.585 0.000 0.913 8 V CB 1.088 32.764 31.823 -0.245 0.000 0.983 8 V HN 0.761 nan 8.190 nan 0.000 0.460 9 K N 2.637 122.966 120.400 -0.118 0.000 2.578 9 K HA 0.534 4.854 4.320 0.000 0.000 0.250 9 K C -0.684 175.883 176.600 -0.054 0.000 0.955 9 K CA -0.230 56.071 56.287 0.023 0.000 0.825 9 K CB 1.569 34.143 32.500 0.124 0.000 1.151 9 K HN 0.766 nan 8.250 nan 0.000 0.432 10 T N 2.076 116.600 114.554 -0.051 0.000 2.829 10 T HA 0.454 4.804 4.350 0.000 0.000 0.282 10 T C -1.115 173.514 174.700 -0.118 0.000 0.990 10 T CA -0.675 61.374 62.100 -0.085 0.000 1.028 10 T CB 1.486 70.330 68.868 -0.040 0.000 0.951 10 T HN 0.285 nan 8.240 nan 0.000 0.460 11 V N 3.612 123.387 119.914 -0.232 0.000 2.686 11 V HA 0.462 4.582 4.120 0.000 0.000 0.306 11 V C -0.867 175.193 176.094 -0.057 0.000 1.065 11 V CA -0.980 61.171 62.300 -0.249 0.000 0.894 11 V CB 1.915 33.462 31.823 -0.461 0.000 1.004 11 V HN 0.839 nan 8.190 nan 0.000 0.424 12 K N 4.004 124.470 120.400 0.110 0.000 2.098 12 K HA 0.547 4.867 4.320 0.000 0.000 0.257 12 K C -0.089 176.727 176.600 0.359 0.000 0.999 12 K CA -0.834 55.610 56.287 0.262 0.000 0.924 12 K CB 0.889 33.471 32.500 0.136 0.000 1.028 12 K HN 0.623 nan 8.250 nan 0.000 0.466 13 R N 0.614 121.276 120.500 0.269 0.000 2.486 13 R HA -0.098 4.242 4.340 0.000 0.000 0.304 13 R C 0.710 177.073 176.300 0.105 0.000 0.913 13 R CA 1.743 57.919 56.100 0.127 0.000 1.124 13 R CB -0.792 29.507 30.300 -0.002 0.000 0.891 13 R HN 0.904 nan 8.270 nan 0.000 0.410 14 G N 2.510 111.371 108.800 0.101 0.000 2.155 14 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 14 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 14 G C -0.060 174.869 174.900 0.048 0.000 0.983 14 G CA 0.419 45.550 45.100 0.052 0.000 0.676 14 G HN 0.662 nan 8.290 nan 0.000 0.528 15 E N 0.225 120.471 120.200 0.075 0.000 2.371 15 E HA 0.284 4.634 4.350 0.000 0.000 0.257 15 E C -0.040 176.568 176.600 0.014 0.000 1.134 15 E CA -0.603 55.819 56.400 0.038 0.000 0.919 15 E CB 0.316 30.036 29.700 0.033 0.000 1.025 15 E HN 0.262 nan 8.360 nan 0.000 0.438 16 N N 0.966 119.661 118.700 -0.009 0.000 2.422 16 N HA 0.187 4.927 4.740 0.000 0.000 0.266 16 N C -0.953 174.527 175.510 -0.050 0.000 1.007 16 N CA -0.243 52.790 53.050 -0.029 0.000 0.941 16 N CB 1.454 39.923 38.487 -0.030 0.000 1.115 16 N HN 0.093 nan 8.380 nan 0.000 0.492 17 V N 0.952 120.824 119.914 -0.071 0.000 2.427 17 V HA 0.472 4.593 4.120 0.000 0.000 0.286 17 V C 0.675 176.690 176.094 -0.131 0.000 1.034 17 V CA -0.577 61.657 62.300 -0.110 0.000 0.893 17 V CB 1.610 33.341 31.823 -0.154 0.000 0.982 17 V HN 0.487 nan 8.190 nan 0.000 0.452 18 T N 5.695 120.171 114.554 -0.130 0.000 2.807 18 T HA 0.639 4.989 4.350 0.000 0.000 0.279 18 T C -0.306 174.288 174.700 -0.177 0.000 0.993 18 T CA -0.306 61.703 62.100 -0.151 0.000 0.970 18 T CB 1.045 69.852 68.868 -0.101 0.000 0.950 18 T HN 0.630 nan 8.240 nan 0.000 0.441 19 M N 3.363 122.817 119.600 -0.244 0.000 2.065 19 M HA 0.287 4.767 4.480 0.000 0.000 0.308 19 M C 0.234 176.511 176.300 -0.039 0.000 0.939 19 M CA -0.483 54.691 55.300 -0.211 0.000 0.890 19 M CB 0.919 33.274 32.600 -0.409 0.000 1.383 19 M HN 0.560 nan 8.290 nan 0.000 0.381 20 E N 0.832 121.053 120.200 0.034 0.000 2.516 20 E HA 0.077 4.427 4.350 0.000 0.000 0.270 20 E C -0.461 176.324 176.600 0.308 0.000 1.130 20 E CA 0.632 57.112 56.400 0.134 0.000 1.023 20 E CB 0.843 30.564 29.700 0.035 0.000 1.004 20 E HN 0.752 nan 8.360 nan 0.000 0.463 21 c N 0.723 119.473 118.600 0.249 0.000 2.637 21 c HA 0.265 4.835 4.570 0.000 0.000 0.317 21 c C -1.559 172.670 174.090 0.232 0.000 1.163 21 c CA -0.356 56.120 56.329 0.245 0.000 1.095 21 c CB 0.660 43.337 42.510 0.278 0.000 1.297 21 c HN 0.655 nan 8.230 nan 0.000 0.527 22 S N 5.289 121.094 115.700 0.174 0.000 2.668 22 S HA 0.543 5.013 4.470 0.000 0.000 0.277 22 S C 0.780 175.427 174.600 0.077 0.000 1.170 22 S CA -0.599 57.678 58.200 0.127 0.000 0.994 22 S CB 1.099 64.349 63.200 0.083 0.000 1.051 22 S HN 0.688 nan 8.310 nan 0.000 0.484 23 M N 2.705 122.346 119.600 0.069 0.000 2.180 23 M HA 0.010 4.490 4.480 0.000 0.000 0.260 23 M C 1.324 177.610 176.300 -0.023 0.000 1.071 23 M CA 1.593 56.890 55.300 -0.005 0.000 1.096 23 M CB -2.033 30.563 32.600 -0.006 0.000 1.276 23 M HN 0.957 nan 8.290 nan 0.000 0.426 24 S N 1.014 116.711 115.700 -0.005 0.000 4.573 24 S HA -0.207 4.263 4.470 0.000 0.000 0.281 24 S C 0.713 175.301 174.600 -0.021 0.000 0.666 24 S CA 1.126 59.323 58.200 -0.006 0.000 1.245 24 S CB -0.571 62.636 63.200 0.011 0.000 2.270 24 S HN 0.490 nan 8.310 nan 0.000 0.329 25 K N 0.004 120.388 120.400 -0.027 0.000 3.363 25 K HA -0.216 4.104 4.320 0.000 0.000 0.313 25 K C 0.072 176.639 176.600 -0.054 0.000 1.259 25 K CA 1.075 57.342 56.287 -0.034 0.000 0.942 25 K CB -2.026 30.460 32.500 -0.023 0.000 1.229 25 K HN 0.466 nan 8.250 nan 0.000 0.440 26 V N 2.509 122.380 119.914 -0.072 0.000 2.425 26 V HA -0.083 4.037 4.120 0.000 0.000 0.276 26 V C 1.919 177.950 176.094 -0.106 0.000 1.017 26 V CA 1.020 63.256 62.300 -0.107 0.000 1.062 26 V CB 0.755 32.477 31.823 -0.168 0.000 0.997 26 V HN 0.382 nan 8.190 nan 0.000 0.476 27 T N 3.427 117.926 114.554 -0.092 0.000 2.569 27 T HA -0.168 4.182 4.350 0.000 0.000 0.263 27 T C 0.961 175.600 174.700 -0.101 0.000 1.074 27 T CA 1.270 63.320 62.100 -0.083 0.000 1.176 27 T CB -0.191 68.635 68.868 -0.070 0.000 0.863 27 T HN 0.551 nan 8.240 nan 0.000 0.410 28 N N 1.060 119.693 118.700 -0.111 0.000 2.564 28 N HA 0.260 5.000 4.740 0.000 0.000 0.248 28 N C 0.339 175.744 175.510 -0.174 0.000 0.986 28 N CA -0.438 52.537 53.050 -0.125 0.000 0.921 28 N CB 1.015 39.450 38.487 -0.087 0.000 1.136 28 N HN 0.200 nan 8.380 nan 0.000 0.509 29 K N 1.809 122.045 120.400 -0.272 0.000 2.281 29 K HA -0.069 4.251 4.320 0.000 0.000 0.203 29 K C 0.398 176.836 176.600 -0.269 0.000 1.046 29 K CA 0.946 56.964 56.287 -0.448 0.000 0.938 29 K CB 0.001 31.965 32.500 -0.894 0.000 0.737 29 K HN 0.584 nan 8.250 nan 0.000 0.458 30 N N 0.747 119.410 118.700 -0.061 0.000 2.567 30 N HA -0.027 4.713 4.740 0.000 0.000 0.195 30 N C 0.520 176.073 175.510 0.071 0.000 1.242 30 N CA 0.135 53.260 53.050 0.125 0.000 0.884 30 N CB 0.092 38.633 38.487 0.089 0.000 1.007 30 N HN 0.249 nan 8.380 nan 0.000 0.450 31 N N -0.383 118.303 118.700 -0.024 0.000 2.159 31 N HA 0.062 4.802 4.740 0.000 0.000 0.217 31 N C -0.769 174.734 175.510 -0.012 0.000 1.223 31 N CA -0.314 52.730 53.050 -0.010 0.000 0.896 31 N CB 0.773 39.233 38.487 -0.045 0.000 1.064 31 N HN 0.027 nan 8.380 nan 0.000 0.518 32 L N 1.952 123.137 121.223 -0.063 0.000 2.426 32 L HA 0.421 4.761 4.340 0.000 0.000 0.271 32 L C 0.031 177.003 176.870 0.170 0.000 1.169 32 L CA 0.216 55.009 54.840 -0.079 0.000 0.836 32 L CB 0.770 42.553 42.059 -0.461 0.000 1.112 32 L HN 0.041 nan 8.230 nan 0.000 0.465 33 A N 3.332 126.359 122.820 0.345 0.000 2.604 33 A HA 0.642 4.962 4.320 0.000 0.000 0.295 33 A C -2.130 175.744 177.584 0.483 0.000 1.067 33 A CA -0.652 51.705 52.037 0.534 0.000 0.683 33 A CB 0.572 19.884 19.000 0.519 0.000 1.281 33 A HN 0.574 nan 8.150 nan 0.000 0.407 34 W N 0.526 122.070 121.300 0.407 0.000 2.529 34 W HA 0.668 5.328 4.660 -0.000 0.000 0.321 34 W C -0.987 175.765 176.519 0.388 0.000 1.047 34 W CA 0.043 57.629 57.345 0.402 0.000 1.216 34 W CB 1.191 30.801 29.460 0.249 0.000 1.357 34 W HN 0.585 nan 8.180 nan 0.000 0.489 35 Y N 1.881 122.522 120.300 0.569 0.000 2.334 35 Y HA 0.445 4.995 4.550 0.000 0.000 0.328 35 Y C 0.510 176.353 175.900 -0.096 0.000 1.130 35 Y CA -1.575 56.716 58.100 0.318 0.000 1.163 35 Y CB 1.070 39.786 38.460 0.427 0.000 1.207 35 Y HN 0.232 nan 8.280 nan 0.000 0.471 36 R N 2.383 122.623 120.500 -0.433 0.000 2.265 36 R HA 0.260 4.600 4.340 0.000 0.000 0.319 36 R C -0.824 175.093 176.300 -0.638 0.000 1.006 36 R CA -0.498 55.011 56.100 -0.985 0.000 0.880 36 R CB 0.686 30.209 30.300 -1.296 0.000 1.077 36 R HN 0.708 nan 8.270 nan 0.000 0.454 37 Q N 2.622 121.964 119.800 -0.763 0.000 2.372 37 Q HA 0.243 4.583 4.340 0.000 0.000 0.259 37 Q C -1.072 174.597 176.000 -0.552 0.000 0.993 37 Q CA -0.393 55.136 55.803 -0.456 0.000 0.854 37 Q CB 1.678 30.301 28.738 -0.191 0.000 1.231 37 Q HN 0.680 nan 8.270 nan 0.000 0.462 38 S N 2.887 118.329 115.700 -0.430 0.000 2.586 38 S HA 0.340 4.810 4.470 0.000 0.000 0.274 38 S C -0.212 174.259 174.600 -0.214 0.000 1.281 38 S CA -0.616 57.333 58.200 -0.419 0.000 1.035 38 S CB 0.290 63.312 63.200 -0.297 0.000 0.962 38 S HN 0.395 nan 8.310 nan 0.000 0.512 39 F N 1.942 121.842 119.950 -0.083 0.000 2.517 39 F HA 0.110 4.637 4.527 0.000 0.000 0.398 39 F C 1.832 177.614 175.800 -0.031 0.000 1.005 39 F CA 1.263 59.237 58.000 -0.043 0.000 1.221 39 F CB -1.097 37.892 39.000 -0.017 0.000 0.936 39 F HN 0.950 nan 8.300 nan 0.000 0.557 40 G N 1.783 110.693 108.800 0.183 0.000 2.203 40 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 40 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 40 G C 0.158 175.098 174.900 0.067 0.000 1.012 40 G CA 0.201 45.362 45.100 0.103 0.000 0.749 40 G HN 0.561 nan 8.290 nan 0.000 0.512 41 K N -0.789 119.642 120.400 0.051 0.000 2.443 41 K HA 0.602 4.922 4.320 0.000 0.000 0.251 41 K C 0.163 176.783 176.600 0.032 0.000 0.972 41 K CA -0.981 55.326 56.287 0.032 0.000 0.833 41 K CB 2.768 35.276 32.500 0.015 0.000 1.317 41 K HN 0.139 nan 8.250 nan 0.000 0.441 42 V N 2.934 122.874 119.914 0.042 0.000 3.032 42 V HA 0.019 4.139 4.120 0.000 0.000 0.307 42 V C -2.077 174.058 176.094 0.067 0.000 1.097 42 V CA -0.750 61.586 62.300 0.061 0.000 1.191 42 V CB 0.514 32.378 31.823 0.069 0.000 0.964 42 V HN 0.605 nan 8.190 nan 0.000 0.494 43 P HA 0.352 nan 4.420 nan 0.000 0.278 43 P C -1.392 176.043 177.300 0.225 0.000 1.258 43 P CA -0.417 62.780 63.100 0.161 0.000 0.811 43 P CB 0.565 32.444 31.700 0.299 0.000 1.063 44 Q N 0.454 120.361 119.800 0.178 0.000 2.375 44 Q HA 0.239 4.579 4.340 0.000 0.000 0.271 44 Q C -0.982 175.015 176.000 -0.005 0.000 1.074 44 Q CA -0.828 55.053 55.803 0.131 0.000 0.808 44 Q CB 1.981 30.720 28.738 0.002 0.000 1.327 44 Q HN 0.461 nan 8.270 nan 0.000 0.441 45 Y N 2.381 122.512 120.300 -0.281 0.000 2.721 45 Y HA -0.103 4.447 4.550 -0.000 0.000 0.329 45 Y C -0.225 175.577 175.900 -0.162 0.000 1.211 45 Y CA 0.571 58.268 58.100 -0.672 0.000 1.512 45 Y CB 0.151 38.402 38.460 -0.349 0.000 1.249 45 Y HN 0.658 nan 8.280 nan 0.000 0.549 46 F N 5.221 124.665 119.950 -0.844 0.000 2.479 46 F HA 0.407 4.935 4.527 0.001 0.000 0.280 46 F C -0.335 175.047 175.800 -0.696 0.000 0.982 46 F CA 0.753 58.399 58.000 -0.589 0.000 1.276 46 F CB 0.273 39.098 39.000 -0.292 0.000 1.137 46 F HN 0.304 nan 8.300 nan 0.000 0.660 47 V N 3.053 122.613 119.914 -0.589 0.000 2.850 47 V HA 0.271 4.391 4.120 0.000 0.000 0.276 47 V C -0.993 175.131 176.094 0.050 0.000 1.467 47 V CA -0.797 61.190 62.300 -0.522 0.000 0.926 47 V CB 1.273 32.326 31.823 -1.284 0.000 1.131 47 V HN 0.370 nan 8.190 nan 0.000 0.453 48 R N 4.876 125.515 120.500 0.231 0.000 2.549 48 R HA 0.542 4.882 4.340 0.000 0.000 0.259 48 R C -0.692 175.920 176.300 0.520 0.000 1.095 48 R CA -0.601 55.769 56.100 0.450 0.000 1.148 48 R CB 1.110 31.658 30.300 0.413 0.000 1.181 48 R HN 0.739 nan 8.270 nan 0.000 0.571 49 Y N 0.558 121.058 120.300 0.333 0.000 2.309 49 Y HA 0.229 4.779 4.550 -0.000 0.000 0.327 49 Y C -1.374 174.720 175.900 0.324 0.000 1.172 49 Y CA -0.409 57.823 58.100 0.219 0.000 1.280 49 Y CB 0.730 39.068 38.460 -0.203 0.000 1.234 49 Y HN 0.553 nan 8.280 nan 0.000 0.512 50 Y N 4.119 124.013 120.300 -0.677 0.000 2.346 50 Y HA 0.325 4.875 4.550 0.000 0.000 0.332 50 Y C -0.332 175.193 175.900 -0.625 0.000 0.985 50 Y CA -1.184 56.647 58.100 -0.447 0.000 1.112 50 Y CB 1.591 39.933 38.460 -0.197 0.000 1.170 50 Y HN 0.654 nan 8.280 nan 0.000 0.447 51 S N 4.386 119.632 115.700 -0.757 0.000 2.589 51 S HA 0.437 4.907 4.470 0.000 0.000 0.306 51 S C -0.226 174.064 174.600 -0.517 0.000 1.221 51 S CA 1.049 58.958 58.200 -0.484 0.000 1.159 51 S CB -0.703 62.364 63.200 -0.222 0.000 0.990 51 S HN 0.872 nan 8.310 nan 0.000 0.514 52 S N 3.294 118.823 115.700 -0.284 0.000 2.625 52 S HA 0.141 4.611 4.470 0.000 0.000 0.268 52 S C 0.462 175.014 174.600 -0.081 0.000 1.075 52 S CA -0.637 57.478 58.200 -0.143 0.000 0.936 52 S CB -0.294 62.862 63.200 -0.072 0.000 1.190 52 S HN 0.524 nan 8.310 nan 0.000 0.474 53 N N 1.282 119.952 118.700 -0.051 0.000 2.039 53 N HA -0.117 4.623 4.740 0.000 0.000 0.193 53 N C 2.123 177.604 175.510 -0.049 0.000 1.044 53 N CA 1.624 54.653 53.050 -0.035 0.000 0.847 53 N CB -0.368 38.102 38.487 -0.027 0.000 1.030 53 N HN 0.770 nan 8.380 nan 0.000 0.422 54 S N -0.068 115.563 115.700 -0.116 0.000 2.370 54 S HA -0.055 4.415 4.470 0.000 0.000 0.226 54 S C 1.877 176.376 174.600 -0.168 0.000 1.033 54 S CA 1.401 59.456 58.200 -0.242 0.000 1.011 54 S CB -0.653 62.216 63.200 -0.551 0.000 0.852 54 S HN 0.585 nan 8.310 nan 0.000 0.457 55 G N 0.222 108.939 108.800 -0.139 0.000 2.241 55 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 55 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 55 G C 0.048 174.922 174.900 -0.042 0.000 0.998 55 G CA 0.421 45.471 45.100 -0.084 0.000 0.621 55 G HN 1.130 nan 8.290 nan 0.000 0.519 56 Y N -0.933 119.405 120.300 0.064 0.000 2.665 56 Y HA 0.871 5.421 4.550 0.001 0.000 0.336 56 Y C -0.295 175.640 175.900 0.059 0.000 1.085 56 Y CA -1.324 56.835 58.100 0.099 0.000 1.096 56 Y CB 1.501 40.016 38.460 0.092 0.000 1.301 56 Y HN 0.319 nan 8.280 nan 0.000 0.493 57 K N 1.611 122.125 120.400 0.189 0.000 2.587 57 K HA 0.351 4.671 4.320 0.000 0.000 0.256 57 K C -2.152 174.493 176.600 0.075 0.000 0.974 57 K CA -0.435 55.906 56.287 0.090 0.000 0.855 57 K CB 1.257 33.594 32.500 -0.272 0.000 1.292 57 K HN 0.723 nan 8.250 nan 0.000 0.444 58 F N 1.757 121.715 119.950 0.013 0.000 2.373 58 F HA 0.446 4.973 4.527 -0.000 0.000 0.302 58 F C 1.287 177.018 175.800 -0.116 0.000 1.247 58 F CA -0.120 57.816 58.000 -0.107 0.000 1.169 58 F CB 0.682 39.647 39.000 -0.059 0.000 1.309 58 F HN 0.649 nan 8.300 nan 0.000 0.537 59 A N 0.519 123.328 122.820 -0.017 0.000 2.351 59 A HA 0.164 4.484 4.320 0.000 0.000 0.257 59 A C 1.105 178.764 177.584 0.125 0.000 1.087 59 A CA -0.352 51.666 52.037 -0.031 0.000 0.798 59 A CB 0.383 19.284 19.000 -0.165 0.000 1.033 59 A HN 0.928 nan 8.150 nan 0.000 0.488 60 E N 1.523 121.798 120.200 0.126 0.000 2.001 60 E HA -0.088 4.262 4.350 0.000 0.000 0.195 60 E C 2.110 178.769 176.600 0.099 0.000 1.002 60 E CA 1.404 57.860 56.400 0.092 0.000 0.819 60 E CB -0.478 29.273 29.700 0.086 0.000 0.769 60 E HN 0.995 nan 8.360 nan 0.000 0.454 61 G N 1.426 110.299 108.800 0.123 0.000 2.985 61 G HA2 -0.363 3.597 3.960 0.000 0.000 0.304 61 G HA3 -0.363 3.597 3.960 0.000 0.000 0.304 61 G C 0.564 175.564 174.900 0.167 0.000 1.164 61 G CA 1.697 46.885 45.100 0.146 0.000 0.988 61 G HN 0.383 nan 8.290 nan 0.000 0.737 62 F N 1.224 121.200 119.950 0.045 0.000 2.432 62 F HA 0.683 5.210 4.527 0.000 0.000 0.329 62 F C -0.008 175.807 175.800 0.025 0.000 1.076 62 F CA -1.559 56.476 58.000 0.058 0.000 1.018 62 F CB 1.531 40.587 39.000 0.093 0.000 1.201 62 F HN -0.016 nan 8.300 nan 0.000 0.489 63 K N 4.369 124.131 120.400 -1.063 0.000 2.992 63 K HA 0.285 4.605 4.320 0.000 0.000 0.178 63 K C -1.750 174.426 176.600 -0.707 0.000 1.122 63 K CA -0.424 55.473 56.287 -0.650 0.000 0.926 63 K CB 1.101 33.473 32.500 -0.214 0.000 1.121 63 K HN 0.715 nan 8.250 nan 0.000 0.610 64 D N -0.847 118.968 120.400 -0.974 0.000 2.664 64 D HA 0.372 5.012 4.640 0.000 0.000 0.292 64 D C -0.037 176.009 176.300 -0.425 0.000 1.214 64 D CA -0.321 53.330 54.000 -0.581 0.000 0.932 64 D CB 1.723 42.387 40.800 -0.227 0.000 1.420 64 D HN 0.110 nan 8.370 nan 0.000 0.471 65 S N -1.036 114.469 115.700 -0.324 0.000 2.760 65 S HA 0.142 4.613 4.470 0.000 0.000 0.263 65 S C 1.067 175.506 174.600 -0.269 0.000 1.007 65 S CA -0.440 57.602 58.200 -0.264 0.000 1.358 65 S CB 0.215 63.304 63.200 -0.185 0.000 1.228 65 S HN 0.280 nan 8.310 nan 0.000 0.684 66 R N 0.813 121.064 120.500 -0.414 0.000 2.237 66 R HA 0.146 4.486 4.340 0.000 0.000 0.219 66 R C -0.674 175.343 176.300 -0.472 0.000 1.080 66 R CA 0.889 56.709 56.100 -0.465 0.000 0.995 66 R CB -0.218 29.733 30.300 -0.582 0.000 0.875 66 R HN 0.335 nan 8.270 nan 0.000 0.462 67 F N 0.572 120.457 119.950 -0.109 0.000 2.391 67 F HA 0.250 4.777 4.527 -0.000 0.000 0.359 67 F C 0.826 176.516 175.800 -0.183 0.000 1.122 67 F CA -1.002 56.901 58.000 -0.162 0.000 1.120 67 F CB 0.988 39.845 39.000 -0.239 0.000 1.142 67 F HN -0.108 nan 8.300 nan 0.000 0.483 68 S N 3.334 119.068 115.700 0.057 0.000 2.795 68 S HA 0.896 5.366 4.470 0.000 0.000 0.308 68 S C -0.619 173.778 174.600 -0.338 0.000 1.098 68 S CA -0.980 57.208 58.200 -0.021 0.000 0.934 68 S CB 2.023 65.267 63.200 0.074 0.000 1.300 68 S HN 0.514 nan 8.310 nan 0.000 0.566 69 M N 0.726 119.942 119.600 -0.640 0.000 2.421 69 M HA 0.354 4.834 4.480 0.000 0.000 0.287 69 M C -1.567 174.687 176.300 -0.077 0.000 1.183 69 M CA -0.357 54.626 55.300 -0.529 0.000 0.916 69 M CB 2.842 34.937 32.600 -0.841 0.000 1.701 69 M HN 0.684 nan 8.290 nan 0.000 0.470 70 T N 2.504 117.053 114.554 -0.008 0.000 2.929 70 T HA 0.450 4.800 4.350 0.000 0.000 0.331 70 T C -0.402 174.409 174.700 0.185 0.000 1.120 70 T CA -0.399 61.764 62.100 0.106 0.000 0.973 70 T CB 0.221 69.128 68.868 0.065 0.000 1.036 70 T HN 0.368 nan 8.240 nan 0.000 0.502 71 V N 6.056 126.144 119.914 0.290 0.000 2.294 71 V HA 0.492 4.612 4.120 0.000 0.000 0.272 71 V C 0.085 176.365 176.094 0.310 0.000 1.027 71 V CA -0.826 61.723 62.300 0.415 0.000 0.823 71 V CB 0.173 32.320 31.823 0.540 0.000 1.030 71 V HN 0.925 nan 8.190 nan 0.000 0.457 72 N N 2.196 121.050 118.700 0.257 0.000 3.574 72 N HA 0.296 5.036 4.740 0.000 0.000 0.340 72 N C 0.399 175.992 175.510 0.139 0.000 1.650 72 N CA -0.606 52.554 53.050 0.183 0.000 0.762 72 N CB 0.579 39.148 38.487 0.137 0.000 2.206 72 N HN 0.051 nan 8.380 nan 0.000 0.621 73 D N -0.782 119.674 120.400 0.093 0.000 2.224 73 D HA -0.032 4.608 4.640 0.000 0.000 0.205 73 D C 1.148 177.480 176.300 0.052 0.000 0.965 73 D CA 1.400 55.435 54.000 0.059 0.000 0.852 73 D CB 0.161 40.986 40.800 0.042 0.000 0.947 73 D HN 0.501 nan 8.370 nan 0.000 0.494 74 Q N 0.026 119.868 119.800 0.070 0.000 2.226 74 Q HA 0.144 4.484 4.340 0.000 0.000 0.199 74 Q C 0.428 176.493 176.000 0.108 0.000 0.945 74 Q CA 0.777 56.622 55.803 0.071 0.000 0.861 74 Q CB 0.474 29.250 28.738 0.063 0.000 0.953 74 Q HN 0.021 nan 8.270 nan 0.000 0.490 75 K N -0.016 120.475 120.400 0.152 0.000 2.259 75 K HA 0.362 4.682 4.320 0.000 0.000 0.252 75 K C -1.286 175.518 176.600 0.341 0.000 0.936 75 K CA -0.720 55.687 56.287 0.200 0.000 0.810 75 K CB 1.671 34.264 32.500 0.154 0.000 1.143 75 K HN -0.059 nan 8.250 nan 0.000 0.427 76 F N 2.733 122.793 119.950 0.183 0.000 2.623 76 F HA 0.233 4.760 4.527 -0.000 0.000 0.361 76 F C -1.070 174.969 175.800 0.399 0.000 1.469 76 F CA -1.008 57.154 58.000 0.271 0.000 1.126 76 F CB 0.303 39.453 39.000 0.252 0.000 1.221 76 F HN 0.386 nan 8.300 nan 0.000 0.536 77 D N 2.943 123.426 120.400 0.140 0.000 2.264 77 D HA 0.199 4.839 4.640 0.000 0.000 0.250 77 D C -0.189 175.947 176.300 -0.273 0.000 1.113 77 D CA 0.068 54.076 54.000 0.013 0.000 0.871 77 D CB 2.453 43.256 40.800 0.004 0.000 1.167 77 D HN 0.332 nan 8.370 nan 0.000 0.447 78 L N 3.131 124.014 121.223 -0.566 0.000 2.272 78 L HA 0.287 4.627 4.340 0.000 0.000 0.289 78 L C -0.228 176.353 176.870 -0.481 0.000 1.032 78 L CA -0.585 53.805 54.840 -0.749 0.000 0.810 78 L CB 0.341 41.575 42.059 -1.374 0.000 1.205 78 L HN 0.342 nan 8.230 nan 0.000 0.422 79 N N 5.631 124.160 118.700 -0.285 0.000 2.405 79 N HA 0.529 5.269 4.740 0.000 0.000 0.299 79 N C -1.282 174.210 175.510 -0.030 0.000 1.075 79 N CA -0.812 52.143 53.050 -0.157 0.000 0.884 79 N CB 2.418 40.838 38.487 -0.113 0.000 1.194 79 N HN 0.302 nan 8.380 nan 0.000 0.491 80 I N 1.769 122.313 120.570 -0.043 0.000 2.418 80 I HA 0.336 4.506 4.170 0.000 0.000 0.287 80 I C -0.311 175.772 176.117 -0.055 0.000 1.008 80 I CA -0.573 60.718 61.300 -0.016 0.000 1.104 80 I CB 1.719 39.750 38.000 0.051 0.000 1.264 80 I HN 0.426 nan 8.210 nan 0.000 0.438 81 I N 5.222 125.743 120.570 -0.082 0.000 2.336 81 I HA 0.382 4.552 4.170 0.000 0.000 0.292 81 I C 0.876 176.948 176.117 -0.075 0.000 0.991 81 I CA -0.220 61.039 61.300 -0.068 0.000 1.227 81 I CB 0.927 38.886 38.000 -0.067 0.000 1.366 81 I HN 0.857 nan 8.210 nan 0.000 0.466 82 G N 5.589 114.367 108.800 -0.036 0.000 2.387 82 G HA2 -0.096 3.864 3.960 0.000 0.000 0.270 82 G HA3 -0.096 3.864 3.960 0.000 0.000 0.270 82 G C 0.357 175.259 174.900 0.003 0.000 0.957 82 G CA 0.047 45.138 45.100 -0.016 0.000 1.352 82 G HN 1.044 nan 8.290 nan 0.000 0.457 83 A N 2.621 125.482 122.820 0.069 0.000 2.524 83 A HA 0.632 4.952 4.320 0.000 0.000 0.250 83 A C 1.030 178.743 177.584 0.217 0.000 1.078 83 A CA 0.832 52.978 52.037 0.181 0.000 0.761 83 A CB 0.195 19.340 19.000 0.242 0.000 1.012 83 A HN 1.524 nan 8.150 nan 0.000 0.500 84 R N 1.558 122.166 120.500 0.180 0.000 2.892 84 R HA 0.544 4.884 4.340 0.000 0.000 0.265 84 R C -0.366 175.930 176.300 -0.006 0.000 1.025 84 R CA -0.654 55.461 56.100 0.025 0.000 0.982 84 R CB 1.107 31.402 30.300 -0.007 0.000 1.185 84 R HN 0.551 nan 8.270 nan 0.000 0.484 85 E N -0.019 120.031 120.200 -0.249 0.000 2.190 85 E HA -0.102 4.248 4.350 0.000 0.000 0.191 85 E C -0.003 176.530 176.600 -0.112 0.000 0.978 85 E CA 1.142 57.179 56.400 -0.605 0.000 0.839 85 E CB 0.169 29.537 29.700 -0.554 0.000 0.787 85 E HN 0.715 nan 8.360 nan 0.000 0.473 86 D N 0.073 120.469 120.400 -0.007 0.000 2.400 86 D HA -0.062 4.578 4.640 0.000 0.000 0.243 86 D C 0.254 176.587 176.300 0.056 0.000 1.184 86 D CA 0.250 54.276 54.000 0.044 0.000 0.853 86 D CB 0.142 40.962 40.800 0.034 0.000 0.944 86 D HN 0.018 nan 8.370 nan 0.000 0.501 87 D N 0.745 121.238 120.400 0.154 0.000 2.468 87 D HA 0.068 4.708 4.640 0.000 0.000 0.243 87 D C 1.479 177.799 176.300 0.033 0.000 0.994 87 D CA 0.695 54.779 54.000 0.140 0.000 0.932 87 D CB -0.968 40.023 40.800 0.317 0.000 1.078 87 D HN 0.319 nan 8.370 nan 0.000 0.473 88 G N 0.942 109.908 108.800 0.276 0.000 2.763 88 G HA2 0.193 4.153 3.960 0.000 0.000 0.338 88 G HA3 0.193 4.153 3.960 0.000 0.000 0.338 88 G C 0.473 175.006 174.900 -0.612 0.000 0.205 88 G CA 1.179 46.342 45.100 0.104 0.000 1.196 88 G HN 0.491 nan 8.290 nan 0.000 0.417 89 G N 1.389 109.864 108.800 -0.542 0.000 2.554 89 G HA2 0.650 4.610 3.960 0.000 0.000 0.306 89 G HA3 0.650 4.610 3.960 0.000 0.000 0.306 89 G C -0.985 173.604 174.900 -0.518 0.000 1.320 89 G CA -0.792 43.815 45.100 -0.821 0.000 0.800 89 G HN 0.498 nan 8.290 nan 0.000 0.481 90 E N -0.430 119.392 120.200 -0.630 0.000 2.191 90 E HA 0.527 4.877 4.350 0.000 0.000 0.274 90 E C -1.735 174.162 176.600 -1.172 0.000 0.948 90 E CA -0.657 55.374 56.400 -0.615 0.000 0.802 90 E CB 2.522 31.992 29.700 -0.384 0.000 1.137 90 E HN 0.409 nan 8.360 nan 0.000 0.397 91 Y N 1.331 121.178 120.300 -0.754 0.000 2.332 91 Y HA 0.312 4.862 4.550 0.000 0.000 0.326 91 Y C -0.857 174.952 175.900 -0.153 0.000 0.978 91 Y CA -0.729 57.053 58.100 -0.530 0.000 1.205 91 Y CB 1.058 39.377 38.460 -0.235 0.000 1.131 91 Y HN 0.431 nan 8.280 nan 0.000 0.462 92 F N 2.459 122.606 119.950 0.327 0.000 2.411 92 F HA 0.398 4.925 4.527 -0.000 0.000 0.352 92 F C 0.105 175.960 175.800 0.092 0.000 1.123 92 F CA -0.964 57.078 58.000 0.070 0.000 1.044 92 F CB 1.017 39.769 39.000 -0.414 0.000 1.135 92 F HN 0.363 nan 8.300 nan 0.000 0.461 93 c N 4.506 123.040 118.600 -0.111 0.000 2.176 93 c HA 0.712 5.282 4.570 0.000 0.000 0.329 93 c C 0.671 174.770 174.090 0.014 0.000 1.113 93 c CA -0.314 55.693 56.329 -0.537 0.000 1.562 93 c CB -1.433 40.288 42.510 -1.315 0.000 2.040 93 c HN 0.975 nan 8.230 nan 0.000 0.460 94 G N 3.508 112.434 108.800 0.209 0.000 2.462 94 G HA2 0.513 4.473 3.960 0.000 0.000 0.319 94 G HA3 0.513 4.473 3.960 0.000 0.000 0.319 94 G C -1.198 173.645 174.900 -0.095 0.000 1.171 94 G CA -0.229 44.836 45.100 -0.058 0.000 0.920 94 G HN 0.809 nan 8.290 nan 0.000 0.499 95 E N 0.318 120.432 120.200 -0.143 0.000 2.166 95 E HA 0.425 4.775 4.350 0.000 0.000 0.275 95 E C -0.493 176.015 176.600 -0.154 0.000 0.941 95 E CA -0.620 55.708 56.400 -0.120 0.000 0.784 95 E CB 1.729 31.363 29.700 -0.110 0.000 1.115 95 E HN 0.170 nan 8.360 nan 0.000 0.399 96 V N 4.052 123.899 119.914 -0.112 0.000 2.686 96 V HA 0.155 4.275 4.120 0.000 0.000 0.295 96 V C -0.068 175.970 176.094 -0.094 0.000 1.055 96 V CA 0.335 62.566 62.300 -0.115 0.000 1.050 96 V CB 1.358 33.136 31.823 -0.074 0.000 0.984 96 V HN 0.779 nan 8.190 nan 0.000 0.482 97 E N 3.018 123.160 120.200 -0.095 0.000 2.274 97 E HA 0.537 4.888 4.350 0.000 0.000 0.269 97 E C 0.165 176.725 176.600 -0.066 0.000 0.891 97 E CA 0.360 56.716 56.400 -0.074 0.000 0.784 97 E CB 1.518 31.174 29.700 -0.074 0.000 1.225 97 E HN 0.963 nan 8.360 nan 0.000 0.412 98 G N 3.387 112.157 108.800 -0.051 0.000 2.509 98 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 98 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 98 G C 0.381 175.255 174.900 -0.045 0.000 1.152 98 G CA 0.226 45.300 45.100 -0.044 0.000 0.951 98 G HN 0.607 nan 8.290 nan 0.000 0.559 99 I N 0.498 121.041 120.570 -0.046 0.000 3.968 99 I HA 0.448 4.618 4.170 0.000 0.000 0.328 99 I C 0.520 176.597 176.117 -0.066 0.000 1.290 99 I CA 0.112 61.384 61.300 -0.046 0.000 1.163 99 I CB 0.171 38.150 38.000 -0.035 0.000 1.024 99 I HN 0.282 nan 8.210 nan 0.000 0.413 100 I N 2.276 122.796 120.570 -0.083 0.000 2.339 100 I HA 0.343 4.513 4.170 0.000 0.000 0.290 100 I C -0.262 175.752 176.117 -0.171 0.000 0.994 100 I CA -0.627 60.606 61.300 -0.112 0.000 1.191 100 I CB 1.513 39.458 38.000 -0.093 0.000 1.343 100 I HN 0.052 nan 8.210 nan 0.000 0.458 101 I N 5.817 126.227 120.570 -0.266 0.000 2.331 101 I HA 0.373 4.543 4.170 0.000 0.000 0.292 101 I C -0.264 175.543 176.117 -0.517 0.000 0.998 101 I CA -0.294 60.740 61.300 -0.443 0.000 1.267 101 I CB 0.392 37.980 38.000 -0.688 0.000 1.386 101 I HN 0.528 nan 8.210 nan 0.000 0.476 102 K N 7.179 127.338 120.400 -0.401 0.000 2.423 102 K HA 0.365 4.685 4.320 0.000 0.000 0.234 102 K C -1.277 175.201 176.600 -0.203 0.000 1.051 102 K CA -0.555 55.587 56.287 -0.242 0.000 1.021 102 K CB 0.387 32.806 32.500 -0.135 0.000 1.474 102 K HN 0.435 nan 8.250 nan 0.000 0.474 103 F N 1.062 120.946 119.950 -0.110 0.000 2.578 103 F HA -0.026 4.501 4.527 0.000 0.000 0.381 103 F C 1.888 177.640 175.800 -0.080 0.000 1.069 103 F CA 0.444 58.382 58.000 -0.103 0.000 1.231 103 F CB 0.887 39.801 39.000 -0.142 0.000 1.086 103 F HN 0.488 nan 8.300 nan 0.000 0.564 104 T N -2.470 112.158 114.554 0.123 0.000 2.959 104 T HA 0.264 4.614 4.350 0.000 0.000 0.254 104 T C 0.465 175.199 174.700 0.057 0.000 1.003 104 T CA 0.501 62.637 62.100 0.060 0.000 0.950 104 T CB -0.072 68.806 68.868 0.017 0.000 1.090 104 T HN 0.505 nan 8.240 nan 0.000 0.503 105 S N -0.574 115.156 115.700 0.049 0.000 2.840 105 S HA 0.891 5.361 4.470 0.000 0.000 0.307 105 S C -0.407 174.293 174.600 0.167 0.000 1.180 105 S CA -0.527 57.732 58.200 0.098 0.000 0.846 105 S CB 1.534 64.803 63.200 0.115 0.000 1.233 105 S HN 0.934 nan 8.310 nan 0.000 0.548 106 G N -0.589 108.358 108.800 0.244 0.000 2.667 106 G HA2 0.568 4.528 3.960 0.000 0.000 0.294 106 G HA3 0.568 4.528 3.960 0.000 0.000 0.294 106 G C -1.672 173.410 174.900 0.304 0.000 1.467 106 G CA -0.525 44.779 45.100 0.341 0.000 0.852 106 G HN 0.756 nan 8.290 nan 0.000 0.521 107 T N 0.899 115.623 114.554 0.284 0.000 2.886 107 T HA 0.450 4.800 4.350 0.000 0.000 0.292 107 T C -0.079 174.698 174.700 0.128 0.000 1.012 107 T CA -0.696 61.533 62.100 0.214 0.000 0.982 107 T CB 1.915 70.907 68.868 0.207 0.000 1.018 107 T HN 0.457 nan 8.240 nan 0.000 0.451 108 R N 2.650 123.199 120.500 0.082 0.000 2.291 108 R HA 0.220 4.561 4.340 0.000 0.000 0.333 108 R C -0.829 175.487 176.300 0.028 0.000 1.082 108 R CA -0.551 55.572 56.100 0.039 0.000 0.948 108 R CB -0.018 30.311 30.300 0.047 0.000 1.009 108 R HN 0.376 nan 8.270 nan 0.000 0.460 109 L N 6.124 127.360 121.223 0.022 0.000 2.259 109 L HA 0.195 4.535 4.340 0.000 0.000 0.288 109 L C -0.292 176.510 176.870 -0.113 0.000 1.051 109 L CA 0.169 54.975 54.840 -0.056 0.000 0.824 109 L CB 0.964 42.991 42.059 -0.054 0.000 1.206 109 L HN 0.553 nan 8.230 nan 0.000 0.429 110 Q N 2.785 122.516 119.800 -0.115 0.000 2.416 110 Q HA 0.473 4.813 4.340 0.000 0.000 0.279 110 Q C -1.072 174.794 176.000 -0.222 0.000 1.101 110 Q CA -0.774 54.997 55.803 -0.054 0.000 0.830 110 Q CB 1.717 30.528 28.738 0.121 0.000 1.402 110 Q HN 0.424 nan 8.270 nan 0.000 0.445 111 F N 0.506 120.528 119.950 0.119 0.000 2.672 111 F HA 0.209 4.736 4.527 -0.000 0.000 0.245 111 F C 2.041 177.876 175.800 0.058 0.000 1.151 111 F CA -0.231 57.819 58.000 0.084 0.000 1.018 111 F CB -0.239 38.821 39.000 0.101 0.000 2.068 111 F HN 0.929 nan 8.300 nan 0.000 0.583 112 E N 0.285 120.757 120.200 0.454 0.000 2.295 112 E HA -0.096 4.254 4.350 0.000 0.000 0.240 112 E C -0.170 176.528 176.600 0.164 0.000 0.917 112 E CA 2.018 58.567 56.400 0.248 0.000 0.956 112 E CB -0.558 29.210 29.700 0.112 0.000 0.956 112 E HN 0.757 nan 8.360 nan 0.000 0.549 113 G N -2.281 106.581 108.800 0.103 0.000 2.088 113 G HA2 0.325 4.285 3.960 0.000 0.000 0.222 113 G HA3 0.325 4.285 3.960 0.000 0.000 0.222 113 G C -0.318 174.611 174.900 0.049 0.000 1.690 113 G CA 0.239 45.386 45.100 0.079 0.000 0.923 113 G HN 0.703 nan 8.290 nan 0.000 0.730 114 S N -0.088 115.630 115.700 0.029 0.000 2.423 114 S HA 0.069 4.539 4.470 0.000 0.000 0.243 114 S C 0.831 175.435 174.600 0.007 0.000 0.939 114 S CA 0.736 58.944 58.200 0.013 0.000 1.552 114 S CB -0.166 63.039 63.200 0.007 0.000 1.245 114 S HN 0.644 nan 8.310 nan 0.000 0.635 115 N N 1.395 120.101 118.700 0.009 0.000 2.820 115 N HA 0.535 5.275 4.740 0.000 0.000 0.236 115 N C 0.374 175.889 175.510 0.008 0.000 1.023 115 N CA 0.564 53.618 53.050 0.006 0.000 1.062 115 N CB -0.191 38.299 38.487 0.004 0.000 1.582 115 N HN 0.276 nan 8.380 nan 0.000 0.485 116 E N -0.291 119.916 120.200 0.012 0.000 2.726 116 E HA -0.101 4.249 4.350 0.000 0.000 0.235 116 E C -0.293 176.312 176.600 0.008 0.000 1.290 116 E CA 1.194 57.600 56.400 0.011 0.000 1.585 116 E CB -1.719 27.986 29.700 0.009 0.000 2.031 116 E HN 0.317 nan 8.360 nan 0.000 0.588 117 G N 0.942 109.745 108.800 0.005 0.000 2.716 117 G HA2 0.459 4.420 3.960 0.000 0.000 0.296 117 G HA3 0.459 4.420 3.960 0.000 0.000 0.296 117 G C -0.025 174.876 174.900 0.002 0.000 0.811 117 G CA 1.177 46.279 45.100 0.003 0.000 1.758 117 G HN 1.807 nan 8.290 nan 0.000 0.512 118 S N 0.308 116.010 115.700 0.002 0.000 3.572 118 S HA -0.219 4.251 4.470 0.000 0.000 0.394 118 S C 0.271 174.871 174.600 0.000 0.000 0.923 118 S CA 0.867 59.068 58.200 0.001 0.000 1.291 118 S CB -1.691 61.510 63.200 0.002 0.000 0.914 118 S HN 1.622 nan 8.310 nan 0.000 0.545 119 K N -1.426 118.974 120.400 0.000 0.000 3.029 119 K HA -0.054 4.266 4.320 0.000 0.000 0.254 119 K C 0.373 176.972 176.600 -0.002 0.000 1.224 119 K CA 0.891 57.177 56.287 -0.001 0.000 0.743 119 K CB -1.576 30.923 32.500 -0.001 0.000 1.570 119 K HN 0.641 nan 8.250 nan 0.000 0.510 120 S N -1.049 114.650 115.700 -0.002 0.000 2.687 120 S HA 0.264 4.734 4.470 0.000 0.000 0.247 120 S C -0.132 174.466 174.600 -0.004 0.000 1.050 120 S CA 0.120 58.319 58.200 -0.003 0.000 1.063 120 S CB 0.734 63.932 63.200 -0.003 0.000 1.039 120 S HN 0.395 nan 8.310 nan 0.000 0.580 121 S N 1.051 116.749 115.700 -0.003 0.000 2.599 121 S HA 0.316 4.786 4.470 0.000 0.000 0.294 121 S C -0.111 174.487 174.600 -0.003 0.000 1.094 121 S CA -0.696 57.502 58.200 -0.004 0.000 0.931 121 S CB 1.441 64.638 63.200 -0.004 0.000 1.093 121 S HN 0.175 nan 8.310 nan 0.000 0.488 122 D N 0.978 121.376 120.400 -0.004 0.000 2.408 122 D HA -0.028 4.612 4.640 0.000 0.000 0.248 122 D C 1.530 177.828 176.300 -0.003 0.000 1.122 122 D CA 0.903 54.901 54.000 -0.004 0.000 0.964 122 D CB -0.635 40.163 40.800 -0.004 0.000 0.884 122 D HN 0.987 nan 8.370 nan 0.000 0.524 123 G N 1.161 109.959 108.800 -0.003 0.000 2.249 123 G HA2 -0.341 3.619 3.960 0.000 0.000 0.273 123 G HA3 -0.341 3.619 3.960 0.000 0.000 0.273 123 G C 0.518 175.417 174.900 -0.002 0.000 0.995 123 G CA 0.422 45.521 45.100 -0.002 0.000 0.671 123 G HN 0.386 nan 8.290 nan 0.000 0.539 124 E N 1.567 121.766 120.200 -0.003 0.000 2.271 124 E HA 0.389 4.739 4.350 0.000 0.000 0.255 124 E C 1.565 178.163 176.600 -0.003 0.000 1.177 124 E CA 1.279 57.678 56.400 -0.003 0.000 0.946 124 E CB -0.353 29.344 29.700 -0.004 0.000 1.009 124 E HN 1.250 nan 8.360 nan 0.000 0.451 125 G N 3.587 112.386 108.800 -0.002 0.000 2.596 125 G HA2 -0.287 3.673 3.960 0.000 0.000 0.295 125 G HA3 -0.287 3.673 3.960 0.000 0.000 0.295 125 G C -0.080 174.819 174.900 -0.001 0.000 1.240 125 G CA 0.178 45.277 45.100 -0.002 0.000 0.985 125 G HN 0.900 nan 8.290 nan 0.000 0.555 126 S N -2.954 112.745 115.700 -0.002 0.000 2.769 126 S HA 0.432 4.902 4.470 0.000 0.000 0.283 126 S C 0.328 174.928 174.600 -0.001 0.000 0.936 126 S CA 0.812 59.012 58.200 -0.001 0.000 0.893 126 S CB 0.256 63.456 63.200 0.001 0.000 1.125 126 S HN 2.289 nan 8.310 nan 0.000 0.464 127 S N 0.644 116.343 115.700 -0.001 0.000 3.246 127 S HA -0.217 4.253 4.470 0.000 0.000 0.397 127 S C 0.738 175.337 174.600 -0.002 0.000 0.944 127 S CA 1.221 59.420 58.200 -0.001 0.000 1.198 127 S CB -2.323 60.878 63.200 0.001 0.000 0.874 127 S HN 1.288 nan 8.310 nan 0.000 0.459 128 C N 0.000 119.298 119.300 -0.003 0.000 2.653 128 C HA 0.000 4.460 4.460 0.000 0.000 0.325 128 C CA 0.000 59.016 59.018 -0.003 0.000 1.963 128 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 128 C HN 0.000 nan 8.230 nan 0.000 0.568