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 1p7o_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLLQFRNMIK cTIPGREPLL AFSNYGcYcG KGGSGTPVDE LDRccQTHDN DATA SEQUENCE cYDKAEKLPE cKGILSGPYF NTYSYDcTDG KLTcNDQNDK cKLFIcNcDR DATA SEQUENCE TAAMcFAKAP YNEAYNHFNR QLcK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.530 175.510 0.034 0.000 1.280 1 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 1 N CB 0.000 38.492 38.487 0.008 0.000 1.341 2 L N 0.420 121.671 121.223 0.046 0.000 2.079 2 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 2 L C 2.373 179.327 176.870 0.141 0.000 1.081 2 L CA 1.349 56.257 54.840 0.113 0.000 0.752 2 L CB -0.488 41.553 42.059 -0.030 0.000 0.896 2 L HN 0.471 nan 8.230 nan 0.000 0.433 3 L N -0.809 120.469 121.223 0.092 0.000 2.083 3 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 3 L C 2.682 179.593 176.870 0.069 0.000 1.083 3 L CA 1.289 56.175 54.840 0.076 0.000 0.752 3 L CB -0.543 41.559 42.059 0.072 0.000 0.899 3 L HN 0.370 nan 8.230 nan 0.000 0.433 4 Q N -0.837 118.991 119.800 0.047 0.000 2.119 4 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 4 Q C 2.176 178.211 176.000 0.058 0.000 0.972 4 Q CA 1.426 57.250 55.803 0.036 0.000 0.847 4 Q CB -0.209 28.426 28.738 -0.171 0.000 0.903 4 Q HN 0.365 nan 8.270 nan 0.000 0.433 5 F N 2.017 121.945 119.950 -0.036 0.000 2.134 5 F HA -0.193 4.334 4.527 0.000 0.000 0.299 5 F C 2.351 178.096 175.800 -0.092 0.000 1.097 5 F CA 1.638 59.600 58.000 -0.064 0.000 1.264 5 F CB -0.273 38.720 39.000 -0.010 0.000 1.001 5 F HN -0.109 nan 8.300 nan 0.000 0.479 6 R N 0.353 120.754 120.500 -0.165 0.000 2.081 6 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 6 R C 1.923 178.132 176.300 -0.152 0.000 1.131 6 R CA 1.889 57.853 56.100 -0.226 0.000 0.960 6 R CB -0.521 29.742 30.300 -0.062 0.000 0.856 6 R HN 0.250 nan 8.270 nan 0.000 0.436 7 N N 0.190 118.862 118.700 -0.046 0.000 2.331 7 N HA -0.096 4.644 4.740 -0.000 0.000 0.180 7 N C 1.678 177.197 175.510 0.015 0.000 1.019 7 N CA 1.172 54.237 53.050 0.025 0.000 0.881 7 N CB -0.028 38.538 38.487 0.132 0.000 0.972 7 N HN 0.371 nan 8.380 nan 0.000 0.435 8 M N 0.253 119.807 119.600 -0.077 0.000 2.132 8 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 8 M C 1.864 178.068 176.300 -0.161 0.000 1.065 8 M CA 1.108 56.348 55.300 -0.100 0.000 1.122 8 M CB -0.171 32.329 32.600 -0.167 0.000 1.365 8 M HN 0.041 nan 8.290 nan 0.000 0.411 9 I N -0.026 120.361 120.570 -0.305 0.000 2.286 9 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 9 I C 2.111 178.157 176.117 -0.119 0.000 1.115 9 I CA 1.309 62.424 61.300 -0.309 0.000 1.392 9 I CB -0.461 37.275 38.000 -0.441 0.000 1.065 9 I HN 0.246 nan 8.210 nan 0.000 0.418 10 K N -0.096 120.259 120.400 -0.075 0.000 2.283 10 K HA -0.159 4.161 4.320 -0.000 0.000 0.202 10 K C 2.222 178.820 176.600 -0.004 0.000 1.048 10 K CA 1.114 57.391 56.287 -0.016 0.000 0.948 10 K CB -0.284 32.215 32.500 -0.001 0.000 0.742 10 K HN 0.445 nan 8.250 nan 0.000 0.458 11 c N 0.554 119.152 118.600 -0.004 0.000 2.475 11 c HA -0.015 4.555 4.570 -0.000 0.000 0.279 11 c C 2.379 176.467 174.090 -0.003 0.000 1.322 11 c CA 0.886 57.225 56.329 0.017 0.000 1.734 11 c CB -0.547 41.998 42.510 0.058 0.000 2.005 11 c HN 0.405 nan 8.230 nan 0.000 0.495 12 T N 0.135 114.670 114.554 -0.031 0.000 3.051 12 T HA 0.298 4.648 4.350 -0.000 0.000 0.255 12 T C 0.691 175.384 174.700 -0.012 0.000 1.085 12 T CA 0.691 62.772 62.100 -0.032 0.000 1.109 12 T CB 0.001 68.826 68.868 -0.071 0.000 0.921 12 T HN 0.470 nan 8.240 nan 0.000 0.488 13 I N 1.697 122.266 120.570 -0.001 0.000 2.862 13 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 13 I C -2.110 174.018 176.117 0.019 0.000 1.339 13 I CA -1.994 59.324 61.300 0.029 0.000 1.002 13 I CB 1.893 39.950 38.000 0.095 0.000 1.618 13 I HN -0.117 nan 8.210 nan 0.000 0.593 14 P HA -0.210 nan 4.420 nan 0.000 0.218 14 P C 1.551 178.848 177.300 -0.004 0.000 1.154 14 P CA 1.232 64.334 63.100 0.002 0.000 0.872 14 P CB 0.154 31.854 31.700 0.001 0.000 0.790 15 G N -1.421 107.372 108.800 -0.012 0.000 3.295 15 G HA2 0.026 3.986 3.960 -0.000 0.000 0.231 15 G HA3 0.026 3.986 3.960 -0.000 0.000 0.231 15 G C 0.396 175.266 174.900 -0.049 0.000 1.277 15 G CA -0.017 45.067 45.100 -0.028 0.000 1.013 15 G HN 0.215 nan 8.290 nan 0.000 0.509 16 R N -1.239 119.238 120.500 -0.038 0.000 2.712 16 R HA 0.297 4.637 4.340 -0.000 0.000 0.272 16 R C -1.757 174.524 176.300 -0.032 0.000 1.032 16 R CA -0.818 55.241 56.100 -0.067 0.000 0.874 16 R CB 1.095 31.303 30.300 -0.153 0.000 1.256 16 R HN 0.059 nan 8.270 nan 0.000 0.468 17 E N 2.893 123.062 120.200 -0.051 0.000 2.044 17 E HA 0.275 4.625 4.350 -0.000 0.000 0.282 17 E C -2.131 174.465 176.600 -0.006 0.000 1.031 17 E CA -2.416 53.973 56.400 -0.018 0.000 0.824 17 E CB 1.522 31.211 29.700 -0.018 0.000 1.076 17 E HN 0.259 nan 8.360 nan 0.000 0.395 18 P HA -0.202 nan 4.420 nan 0.000 0.217 18 P C 0.888 178.274 177.300 0.144 0.000 1.151 18 P CA 1.268 64.499 63.100 0.218 0.000 0.849 18 P CB 0.146 31.916 31.700 0.117 0.000 0.787 19 L N -2.097 119.167 121.223 0.068 0.000 2.275 19 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 19 L C 2.137 179.027 176.870 0.034 0.000 1.119 19 L CA 0.963 55.840 54.840 0.062 0.000 0.790 19 L CB -0.551 41.542 42.059 0.056 0.000 0.919 19 L HN 0.008 nan 8.230 nan 0.000 0.443 20 L N -1.512 119.705 121.223 -0.011 0.000 2.416 20 L HA 0.121 4.461 4.340 -0.000 0.000 0.216 20 L C 2.327 179.130 176.870 -0.111 0.000 1.098 20 L CA 0.504 55.330 54.840 -0.024 0.000 0.840 20 L CB -0.229 41.817 42.059 -0.021 0.000 0.981 20 L HN 0.155 nan 8.230 nan 0.000 0.462 21 A N -1.018 121.644 122.820 -0.263 0.000 2.055 21 A HA 0.192 4.512 4.320 -0.000 0.000 0.205 21 A C 1.277 178.570 177.584 -0.485 0.000 1.235 21 A CA 0.230 51.966 52.037 -0.501 0.000 0.822 21 A CB 0.035 18.357 19.000 -1.129 0.000 0.903 21 A HN 0.287 nan 8.150 nan 0.000 0.473 22 F N 0.396 120.349 119.950 0.004 0.000 2.661 22 F HA 0.164 4.690 4.527 -0.000 0.000 0.306 22 F C 1.919 177.733 175.800 0.023 0.000 1.094 22 F CA 0.511 58.483 58.000 -0.047 0.000 1.254 22 F CB 0.419 39.333 39.000 -0.145 0.000 1.040 22 F HN 0.209 nan 8.300 nan 0.000 0.562 23 S N -1.384 114.409 115.700 0.156 0.000 2.517 23 S HA 0.129 4.598 4.470 -0.000 0.000 0.214 23 S C 0.895 175.561 174.600 0.109 0.000 0.991 23 S CA 0.090 58.375 58.200 0.141 0.000 0.906 23 S CB -0.062 63.208 63.200 0.116 0.000 0.789 23 S HN 0.234 nan 8.310 nan 0.000 0.513 24 N N 0.306 119.041 118.700 0.060 0.000 2.377 24 N HA 0.223 4.963 4.740 -0.000 0.000 0.259 24 N C -1.530 174.007 175.510 0.045 0.000 1.332 24 N CA -0.238 52.833 53.050 0.034 0.000 0.877 24 N CB 0.641 39.105 38.487 -0.038 0.000 1.299 24 N HN 0.426 nan 8.380 nan 0.000 0.501 25 Y N 1.519 121.803 120.300 -0.028 0.000 2.316 25 Y HA 0.423 4.973 4.550 -0.000 0.000 0.331 25 Y C 1.413 177.296 175.900 -0.027 0.000 1.083 25 Y CA 0.790 58.866 58.100 -0.040 0.000 1.206 25 Y CB 0.476 38.897 38.460 -0.065 0.000 1.195 25 Y HN 0.396 nan 8.280 nan 0.000 0.497 26 G N 3.269 111.831 108.800 -0.397 0.000 2.594 26 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.297 26 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.297 26 G C 0.890 175.702 174.900 -0.146 0.000 1.273 26 G CA 0.196 45.010 45.100 -0.477 0.000 0.974 26 G HN 0.845 nan 8.290 nan 0.000 0.552 27 c N -1.860 116.666 118.600 -0.124 0.000 2.527 27 c HA 0.380 4.950 4.570 -0.000 0.000 0.280 27 c C 2.223 176.233 174.090 -0.133 0.000 1.353 27 c CA 1.466 57.767 56.329 -0.048 0.000 1.749 27 c CB -0.926 41.563 42.510 -0.035 0.000 2.088 27 c HN 0.512 nan 8.230 nan 0.000 0.508 28 Y N -0.729 119.587 120.300 0.027 0.000 2.483 28 Y HA 0.258 4.808 4.550 -0.000 0.000 0.258 28 Y C 1.567 177.525 175.900 0.097 0.000 1.083 28 Y CA -0.404 57.733 58.100 0.061 0.000 1.283 28 Y CB -0.392 38.097 38.460 0.049 0.000 1.178 28 Y HN 0.118 nan 8.280 nan 0.000 0.515 29 c N 1.524 120.269 118.600 0.242 0.000 2.648 29 c HA 0.439 5.009 4.570 -0.000 0.000 0.415 29 c C 1.632 175.838 174.090 0.194 0.000 1.366 29 c CA 0.924 57.381 56.329 0.213 0.000 1.756 29 c CB -0.515 42.108 42.510 0.188 0.000 2.549 29 c HN 0.896 nan 8.230 nan 0.000 0.597 30 G N 2.309 111.234 108.800 0.208 0.000 2.184 30 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.206 30 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.206 30 G C -0.081 174.917 174.900 0.164 0.000 0.995 30 G CA 0.007 45.214 45.100 0.179 0.000 0.651 30 G HN 0.723 nan 8.290 nan 0.000 0.511 31 K N -1.817 118.689 120.400 0.175 0.000 5.248 31 K HA 0.101 4.421 4.320 -0.000 0.000 0.573 31 K C 1.091 177.770 176.600 0.133 0.000 2.577 31 K CA 1.818 58.213 56.287 0.180 0.000 2.028 31 K CB -1.362 31.281 32.500 0.238 0.000 2.551 31 K HN 2.238 nan 8.250 nan 0.000 0.155 32 G N -0.291 108.578 108.800 0.114 0.000 2.212 32 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.255 32 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.255 32 G C 0.360 175.251 174.900 -0.014 0.000 1.062 32 G CA 0.976 46.112 45.100 0.060 0.000 0.815 32 G HN 1.123 nan 8.290 nan 0.000 0.497 33 G N -1.270 107.479 108.800 -0.085 0.000 2.630 33 G HA2 1.072 5.032 3.960 -0.000 0.000 0.296 33 G HA3 1.072 5.032 3.960 -0.000 0.000 0.296 33 G C -0.068 174.501 174.900 -0.553 0.000 1.285 33 G CA 0.449 45.361 45.100 -0.313 0.000 0.958 33 G HN 1.759 nan 8.290 nan 0.000 0.479 34 S N -1.950 113.281 115.700 -0.782 0.000 2.815 34 S HA 0.885 5.355 4.470 -0.000 0.000 0.296 34 S C 0.532 174.905 174.600 -0.378 0.000 1.224 34 S CA 0.544 58.404 58.200 -0.566 0.000 0.938 34 S CB 0.957 64.068 63.200 -0.149 0.000 1.285 34 S HN 2.680 nan 8.310 nan 0.000 0.549 35 G N 0.209 109.029 108.800 0.033 0.000 2.553 35 G HA2 0.006 3.966 3.960 -0.000 0.000 0.242 35 G HA3 0.006 3.966 3.960 -0.000 0.000 0.242 35 G C -0.355 174.711 174.900 0.277 0.000 1.277 35 G CA -0.149 45.018 45.100 0.113 0.000 0.910 35 G HN 1.563 nan 8.290 nan 0.000 0.576 36 T N 3.594 118.254 114.554 0.177 0.000 2.795 36 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 36 T C -2.263 172.508 174.700 0.119 0.000 0.980 36 T CA -0.481 61.697 62.100 0.131 0.000 1.012 36 T CB 1.764 70.656 68.868 0.041 0.000 0.936 36 T HN 0.523 nan 8.240 nan 0.000 0.457 37 P HA 0.043 nan 4.420 nan 0.000 0.267 37 P C 1.101 178.342 177.300 -0.099 0.000 1.200 37 P CA -0.356 62.747 63.100 0.006 0.000 0.772 37 P CB 0.465 32.110 31.700 -0.091 0.000 0.855 38 V N -1.242 118.540 119.914 -0.219 0.000 3.052 38 V HA 0.104 4.224 4.120 -0.000 0.000 0.254 38 V C 0.341 176.310 176.094 -0.209 0.000 1.100 38 V CA 1.344 63.409 62.300 -0.392 0.000 1.112 38 V CB -0.966 30.284 31.823 -0.955 0.000 0.738 38 V HN 0.622 nan 8.190 nan 0.000 0.469 39 D N -2.085 118.276 120.400 -0.064 0.000 2.779 39 D HA 0.113 4.753 4.640 -0.000 0.000 0.331 39 D C 0.873 177.195 176.300 0.037 0.000 1.331 39 D CA -0.047 53.979 54.000 0.042 0.000 0.866 39 D CB 0.923 41.829 40.800 0.176 0.000 1.409 39 D HN -0.023 nan 8.370 nan 0.000 0.486 40 E N -0.471 119.755 120.200 0.043 0.000 2.070 40 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 40 E C 1.896 178.507 176.600 0.018 0.000 1.004 40 E CA 0.935 57.349 56.400 0.024 0.000 0.805 40 E CB 0.015 29.730 29.700 0.026 0.000 0.744 40 E HN 0.436 nan 8.360 nan 0.000 0.451 41 L N 0.926 122.156 121.223 0.011 0.000 2.012 41 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 41 L C 2.269 179.106 176.870 -0.056 0.000 1.073 41 L CA 1.920 56.706 54.840 -0.089 0.000 0.748 41 L CB -0.354 41.534 42.059 -0.285 0.000 0.891 41 L HN 0.224 nan 8.230 nan 0.000 0.431 42 D N -0.245 120.194 120.400 0.065 0.000 2.182 42 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 42 D C 2.273 178.583 176.300 0.016 0.000 0.986 42 D CA 1.154 55.208 54.000 0.091 0.000 0.847 42 D CB 0.130 40.971 40.800 0.069 0.000 0.942 42 D HN 0.283 nan 8.370 nan 0.000 0.467 43 R N -0.532 119.954 120.500 -0.023 0.000 2.075 43 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 43 R C 2.688 178.971 176.300 -0.029 0.000 1.126 43 R CA 1.171 57.227 56.100 -0.073 0.000 0.963 43 R CB -0.674 29.595 30.300 -0.052 0.000 0.858 43 R HN 0.237 nan 8.270 nan 0.000 0.435 44 c N 0.239 118.861 118.600 0.037 0.000 2.376 44 c HA -0.223 4.347 4.570 -0.000 0.000 0.275 44 c C 2.919 177.120 174.090 0.186 0.000 1.200 44 c CA 0.566 56.972 56.329 0.128 0.000 1.756 44 c CB -0.934 41.737 42.510 0.268 0.000 2.050 44 c HN 0.639 nan 8.230 nan 0.000 0.460 45 c N -0.308 118.411 118.600 0.199 0.000 2.422 45 c HA -0.144 4.426 4.570 -0.000 0.000 0.279 45 c C 2.726 176.909 174.090 0.156 0.000 1.305 45 c CA 1.292 57.767 56.329 0.243 0.000 1.757 45 c CB -1.629 41.015 42.510 0.224 0.000 1.962 45 c HN 0.722 nan 8.230 nan 0.000 0.499 46 Q N 0.647 120.436 119.800 -0.019 0.000 2.046 46 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 46 Q C 2.292 178.228 176.000 -0.106 0.000 0.975 46 Q CA 2.227 57.888 55.803 -0.237 0.000 0.836 46 Q CB -0.365 27.970 28.738 -0.671 0.000 0.896 46 Q HN 0.641 nan 8.270 nan 0.000 0.428 47 T N -0.898 113.613 114.554 -0.071 0.000 3.007 47 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 47 T C 1.638 176.317 174.700 -0.036 0.000 1.107 47 T CA 1.310 63.381 62.100 -0.050 0.000 1.118 47 T CB -0.359 68.484 68.868 -0.041 0.000 0.889 47 T HN 0.491 nan 8.240 nan 0.000 0.506 48 H N -0.110 118.882 119.070 -0.129 0.000 2.403 48 H HA -0.021 4.535 4.556 -0.000 0.000 0.298 48 H C 1.570 176.718 175.328 -0.299 0.000 1.059 48 H CA 1.426 57.319 56.048 -0.258 0.000 1.363 48 H CB 0.056 29.645 29.762 -0.287 0.000 1.410 48 H HN 0.383 nan 8.280 nan 0.000 0.528 49 D N 0.563 120.865 120.400 -0.163 0.000 2.078 49 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 49 D C 1.986 178.258 176.300 -0.046 0.000 0.990 49 D CA 0.748 54.683 54.000 -0.109 0.000 0.827 49 D CB -0.422 40.429 40.800 0.085 0.000 0.975 49 D HN 0.353 nan 8.370 nan 0.000 0.451 50 N N 0.314 119.002 118.700 -0.021 0.000 2.091 50 N HA -0.184 4.555 4.740 -0.000 0.000 0.193 50 N C 2.005 177.535 175.510 0.034 0.000 1.021 50 N CA 0.727 53.784 53.050 0.011 0.000 0.862 50 N CB -0.905 37.578 38.487 -0.007 0.000 1.018 50 N HN 0.250 nan 8.380 nan 0.000 0.429 51 c N 0.470 119.057 118.600 -0.023 0.000 2.429 51 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 51 c C 2.505 176.705 174.090 0.184 0.000 1.262 51 c CA 0.307 56.642 56.329 0.010 0.000 1.733 51 c CB -1.405 41.011 42.510 -0.157 0.000 2.010 51 c HN 0.371 nan 8.230 nan 0.000 0.483 52 Y N 1.234 121.445 120.300 -0.147 0.000 2.224 52 Y HA -0.083 4.467 4.550 -0.000 0.000 0.289 52 Y C 2.323 178.226 175.900 0.005 0.000 1.146 52 Y CA 1.603 59.652 58.100 -0.084 0.000 1.182 52 Y CB -0.991 37.388 38.460 -0.134 0.000 0.983 52 Y HN 0.400 nan 8.280 nan 0.000 0.524 53 D N -0.156 120.345 120.400 0.168 0.000 2.117 53 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 53 D C 2.002 178.351 176.300 0.082 0.000 0.987 53 D CA 1.364 55.422 54.000 0.098 0.000 0.829 53 D CB -0.105 40.740 40.800 0.075 0.000 0.961 53 D HN 0.326 nan 8.370 nan 0.000 0.460 54 K N 0.501 120.982 120.400 0.135 0.000 2.155 54 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 54 K C 2.112 178.713 176.600 0.002 0.000 1.052 54 K CA 0.893 57.243 56.287 0.105 0.000 0.948 54 K CB 0.016 32.671 32.500 0.258 0.000 0.728 54 K HN 0.007 nan 8.250 nan 0.000 0.448 55 A N 1.997 124.927 122.820 0.182 0.000 1.933 55 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 55 A C 1.761 179.302 177.584 -0.072 0.000 1.175 55 A CA 1.399 53.463 52.037 0.045 0.000 0.628 55 A CB -0.354 18.777 19.000 0.218 0.000 0.814 55 A HN 0.302 nan 8.150 nan 0.000 0.444 56 E N -0.452 119.727 120.200 -0.036 0.000 2.409 56 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 56 E C 1.329 177.890 176.600 -0.065 0.000 1.024 56 E CA 1.008 57.377 56.400 -0.052 0.000 0.861 56 E CB -0.057 29.621 29.700 -0.036 0.000 0.788 56 E HN 0.605 nan 8.360 nan 0.000 0.521 57 K N -0.082 120.267 120.400 -0.086 0.000 2.380 57 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 57 K C 0.248 176.764 176.600 -0.141 0.000 1.070 57 K CA -0.325 55.907 56.287 -0.092 0.000 1.040 57 K CB 0.757 33.216 32.500 -0.069 0.000 0.903 57 K HN -0.015 nan 8.250 nan 0.000 0.549 58 L N 2.887 123.974 121.223 -0.226 0.000 2.540 58 L HA 0.016 4.356 4.340 -0.000 0.000 0.276 58 L C -1.629 175.136 176.870 -0.174 0.000 1.212 58 L CA -0.687 53.977 54.840 -0.294 0.000 0.893 58 L CB 0.754 42.512 42.059 -0.501 0.000 1.138 58 L HN -0.068 nan 8.230 nan 0.000 0.491 59 P HA -0.157 nan 4.420 nan 0.000 0.216 59 P C 0.831 178.084 177.300 -0.077 0.000 1.150 59 P CA 1.131 64.177 63.100 -0.089 0.000 0.843 59 P CB 0.411 32.066 31.700 -0.075 0.000 0.787 60 E N -1.783 118.362 120.200 -0.091 0.000 2.409 60 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 60 E C 0.082 176.651 176.600 -0.051 0.000 1.024 60 E CA 0.442 56.805 56.400 -0.062 0.000 0.861 60 E CB -0.744 28.921 29.700 -0.059 0.000 0.788 60 E HN 0.215 nan 8.360 nan 0.000 0.521 61 c N 2.109 120.667 118.600 -0.070 0.000 2.176 61 c HA 0.440 5.010 4.570 -0.000 0.000 0.329 61 c C 0.097 174.166 174.090 -0.036 0.000 1.113 61 c CA -0.827 55.473 56.329 -0.048 0.000 1.562 61 c CB -1.023 41.447 42.510 -0.065 0.000 2.040 61 c HN 0.150 nan 8.230 nan 0.000 0.460 62 K N 1.572 121.960 120.400 -0.020 0.000 2.508 62 K HA 0.764 5.084 4.320 -0.000 0.000 0.260 62 K C -0.284 176.314 176.600 -0.003 0.000 0.949 62 K CA -0.425 55.853 56.287 -0.014 0.000 0.834 62 K CB 2.378 34.868 32.500 -0.016 0.000 1.365 62 K HN 0.851 nan 8.250 nan 0.000 0.437 63 G N 1.281 110.082 108.800 0.001 0.000 2.539 63 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 63 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 63 G C -0.848 174.061 174.900 0.015 0.000 1.258 63 G CA -1.209 43.896 45.100 0.007 0.000 0.846 63 G HN 0.338 nan 8.290 nan 0.000 0.647 64 I N 1.780 122.360 120.570 0.016 0.000 2.752 64 I HA 0.061 4.231 4.170 -0.000 0.000 0.289 64 I C 1.952 178.091 176.117 0.038 0.000 1.197 64 I CA 0.518 61.831 61.300 0.022 0.000 1.432 64 I CB -0.142 37.865 38.000 0.011 0.000 1.359 64 I HN 0.929 nan 8.210 nan 0.000 0.571 65 L N 4.582 125.843 121.223 0.063 0.000 3.678 65 L HA -0.261 4.079 4.340 -0.000 0.000 0.425 65 L C 1.264 178.190 176.870 0.094 0.000 1.240 65 L CA 0.727 55.633 54.840 0.111 0.000 0.876 65 L CB -1.559 40.555 42.059 0.092 0.000 1.766 65 L HN 0.896 nan 8.230 nan 0.000 0.917 66 S N -2.362 113.376 115.700 0.063 0.000 2.540 66 S HA 0.240 4.710 4.470 -0.000 0.000 0.218 66 S C 1.099 175.710 174.600 0.018 0.000 0.977 66 S CA 0.215 58.440 58.200 0.040 0.000 0.918 66 S CB 0.666 63.878 63.200 0.020 0.000 0.806 66 S HN 0.513 nan 8.310 nan 0.000 0.496 67 G N 2.970 111.782 108.800 0.020 0.000 2.544 67 G HA2 0.397 4.357 3.960 -0.000 0.000 0.242 67 G HA3 0.397 4.357 3.960 -0.000 0.000 0.242 67 G C -1.063 173.774 174.900 -0.106 0.000 1.247 67 G CA -1.218 43.850 45.100 -0.052 0.000 0.840 67 G HN 0.200 nan 8.290 nan 0.000 0.578 68 P HA -0.178 nan 4.420 nan 0.000 0.219 68 P C 0.792 177.889 177.300 -0.338 0.000 1.146 68 P CA 1.125 63.929 63.100 -0.494 0.000 0.808 68 P CB 0.164 31.081 31.700 -1.305 0.000 0.779 69 Y N -0.784 119.216 120.300 -0.500 0.000 2.220 69 Y HA -0.039 4.511 4.550 0.000 0.000 0.291 69 Y C 2.081 177.669 175.900 -0.519 0.000 1.129 69 Y CA 1.273 59.039 58.100 -0.557 0.000 1.161 69 Y CB -0.887 36.987 38.460 -0.977 0.000 0.997 69 Y HN -0.139 nan 8.280 nan 0.000 0.522 70 F N -1.621 118.414 119.950 0.143 0.000 2.682 70 F HA 0.200 4.727 4.527 -0.000 0.000 0.308 70 F C 0.507 176.316 175.800 0.016 0.000 1.093 70 F CA -0.933 57.108 58.000 0.069 0.000 1.244 70 F CB -0.698 38.344 39.000 0.069 0.000 1.052 70 F HN -0.172 nan 8.300 nan 0.000 0.573 71 N N 0.888 119.666 118.700 0.130 0.000 2.420 71 N HA 0.078 4.818 4.740 -0.000 0.000 0.262 71 N C -0.524 174.993 175.510 0.011 0.000 1.144 71 N CA 0.047 53.148 53.050 0.085 0.000 0.952 71 N CB 0.500 39.034 38.487 0.079 0.000 1.081 71 N HN -0.087 nan 8.380 nan 0.000 0.480 72 T N 4.348 118.896 114.554 -0.009 0.000 2.723 72 T HA 0.133 4.483 4.350 -0.000 0.000 0.297 72 T C -0.491 174.183 174.700 -0.043 0.000 0.925 72 T CA -0.083 61.945 62.100 -0.120 0.000 1.030 72 T CB -0.221 68.617 68.868 -0.049 0.000 0.905 72 T HN 0.382 nan 8.240 nan 0.000 0.502 73 Y N 0.871 121.233 120.300 0.102 0.000 2.545 73 Y HA 0.787 5.337 4.550 -0.000 0.000 0.324 73 Y C 0.464 176.460 175.900 0.160 0.000 1.220 73 Y CA -1.927 56.237 58.100 0.107 0.000 1.290 73 Y CB 0.462 38.973 38.460 0.086 0.000 1.355 73 Y HN 0.409 nan 8.280 nan 0.000 0.516 74 S N 0.958 116.913 115.700 0.424 0.000 2.451 74 S HA 0.681 5.151 4.470 -0.000 0.000 0.301 74 S C -1.381 173.463 174.600 0.408 0.000 1.116 74 S CA -0.398 57.988 58.200 0.310 0.000 1.093 74 S CB -0.212 63.081 63.200 0.156 0.000 1.017 74 S HN 0.795 nan 8.310 nan 0.000 0.482 75 Y N 1.620 122.032 120.300 0.185 0.000 2.750 75 Y HA 0.739 5.289 4.550 -0.000 0.000 0.335 75 Y C -1.618 174.336 175.900 0.090 0.000 1.252 75 Y CA -1.125 57.056 58.100 0.135 0.000 1.064 75 Y CB 0.851 39.427 38.460 0.193 0.000 1.321 75 Y HN 0.574 nan 8.280 nan 0.000 0.451 76 D N 0.194 120.502 120.400 -0.153 0.000 2.661 76 D HA 0.487 5.127 4.640 -0.000 0.000 0.228 76 D C -2.012 174.281 176.300 -0.012 0.000 1.210 76 D CA -0.430 53.424 54.000 -0.244 0.000 0.826 76 D CB 2.390 43.126 40.800 -0.106 0.000 1.542 76 D HN 1.004 nan 8.370 nan 0.000 0.447 77 c N 3.098 121.675 118.600 -0.038 0.000 2.356 77 c HA 0.806 5.376 4.570 -0.000 0.000 0.324 77 c C -1.140 172.957 174.090 0.013 0.000 1.167 77 c CA -0.046 56.316 56.329 0.056 0.000 1.420 77 c CB -0.425 42.153 42.510 0.114 0.000 2.036 77 c HN 0.569 nan 8.230 nan 0.000 0.435 78 T N 4.879 119.441 114.554 0.015 0.000 2.879 78 T HA 0.414 4.764 4.350 -0.000 0.000 0.290 78 T C -0.841 173.864 174.700 0.008 0.000 0.993 78 T CA -0.100 62.002 62.100 0.004 0.000 0.975 78 T CB 1.054 69.921 68.868 -0.003 0.000 0.981 78 T HN 0.744 nan 8.240 nan 0.000 0.439 79 D N 2.472 122.876 120.400 0.005 0.000 2.812 79 D HA -0.174 4.466 4.640 -0.000 0.000 0.237 79 D C 1.295 177.599 176.300 0.007 0.000 1.162 79 D CA 1.581 55.584 54.000 0.005 0.000 0.740 79 D CB -1.113 39.688 40.800 0.002 0.000 1.000 79 D HN 1.273 nan 8.370 nan 0.000 0.416 80 G N 0.213 109.019 108.800 0.009 0.000 2.200 80 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 80 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 80 G C 0.321 175.227 174.900 0.009 0.000 0.993 80 G CA 1.165 46.270 45.100 0.009 0.000 0.701 80 G HN 0.510 nan 8.290 nan 0.000 0.524 81 K N -0.410 120.000 120.400 0.015 0.000 2.292 81 K HA 0.632 4.952 4.320 -0.000 0.000 0.257 81 K C -0.028 176.595 176.600 0.038 0.000 0.940 81 K CA -0.774 55.523 56.287 0.017 0.000 0.811 81 K CB 1.622 34.128 32.500 0.010 0.000 1.120 81 K HN 0.111 nan 8.250 nan 0.000 0.428 82 L N 2.425 123.674 121.223 0.042 0.000 2.289 82 L HA 0.386 4.726 4.340 -0.000 0.000 0.285 82 L C 0.177 177.090 176.870 0.071 0.000 1.049 82 L CA -0.465 54.429 54.840 0.089 0.000 0.804 82 L CB 1.650 43.747 42.059 0.063 0.000 1.195 82 L HN 0.706 nan 8.230 nan 0.000 0.428 83 T N -0.534 114.088 114.554 0.113 0.000 2.879 83 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 83 T C -0.537 174.230 174.700 0.111 0.000 0.993 83 T CA -0.657 61.487 62.100 0.073 0.000 0.975 83 T CB 1.017 69.912 68.868 0.044 0.000 0.981 83 T HN 0.469 nan 8.240 nan 0.000 0.439 84 c N 4.521 123.154 118.600 0.055 0.000 2.464 84 c HA 0.369 4.939 4.570 -0.000 0.000 0.370 84 c C 1.727 175.850 174.090 0.055 0.000 1.267 84 c CA -0.718 55.640 56.329 0.049 0.000 1.781 84 c CB -1.030 41.448 42.510 -0.054 0.000 2.431 84 c HN 0.907 nan 8.230 nan 0.000 0.556 85 N N 1.490 120.244 118.700 0.090 0.000 2.424 85 N HA -0.015 4.725 4.740 -0.000 0.000 0.178 85 N C 0.068 175.615 175.510 0.061 0.000 1.060 85 N CA 0.402 53.491 53.050 0.064 0.000 0.901 85 N CB 0.062 38.584 38.487 0.059 0.000 0.979 85 N HN 0.746 nan 8.380 nan 0.000 0.451 86 D N 0.712 121.158 120.400 0.078 0.000 2.478 86 D HA -0.005 4.635 4.640 -0.000 0.000 0.234 86 D C 1.181 177.509 176.300 0.048 0.000 1.154 86 D CA 0.836 54.879 54.000 0.071 0.000 0.874 86 D CB 1.036 41.889 40.800 0.087 0.000 1.198 86 D HN 0.134 nan 8.370 nan 0.000 0.455 87 Q N 0.833 120.659 119.800 0.043 0.000 2.462 87 Q HA 0.095 4.435 4.340 -0.000 0.000 0.194 87 Q C 0.935 176.953 176.000 0.030 0.000 0.694 87 Q CA -0.111 55.711 55.803 0.032 0.000 0.873 87 Q CB 0.178 28.931 28.738 0.026 0.000 1.261 87 Q HN 0.330 nan 8.270 nan 0.000 0.531 88 N N 0.975 119.693 118.700 0.029 0.000 2.424 88 N HA -0.053 4.687 4.740 -0.000 0.000 0.178 88 N C -0.240 175.286 175.510 0.027 0.000 1.060 88 N CA 0.267 53.331 53.050 0.024 0.000 0.901 88 N CB 0.469 38.968 38.487 0.020 0.000 0.979 88 N HN 0.045 nan 8.380 nan 0.000 0.451 89 D N 1.165 121.587 120.400 0.037 0.000 2.500 89 D HA 0.063 4.703 4.640 -0.000 0.000 0.219 89 D C 0.659 176.988 176.300 0.048 0.000 1.137 89 D CA -0.072 53.952 54.000 0.041 0.000 0.946 89 D CB 0.504 41.335 40.800 0.052 0.000 1.022 89 D HN 0.007 nan 8.370 nan 0.000 0.518 90 K N 2.036 122.458 120.400 0.037 0.000 2.103 90 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 90 K C 1.866 178.505 176.600 0.064 0.000 1.048 90 K CA 1.127 57.441 56.287 0.044 0.000 0.930 90 K CB -0.069 32.442 32.500 0.018 0.000 0.716 90 K HN 0.480 nan 8.250 nan 0.000 0.444 91 c N 1.271 119.896 118.600 0.042 0.000 2.432 91 c HA -0.065 4.505 4.570 -0.000 0.000 0.277 91 c C 2.526 176.682 174.090 0.110 0.000 1.249 91 c CA 1.393 57.751 56.329 0.048 0.000 1.725 91 c CB -0.626 41.895 42.510 0.018 0.000 2.028 91 c HN 0.541 nan 8.230 nan 0.000 0.477 92 K N -0.188 120.275 120.400 0.106 0.000 2.486 92 K HA -0.027 4.293 4.320 -0.000 0.000 0.194 92 K C 1.728 178.396 176.600 0.114 0.000 1.033 92 K CA 0.690 57.065 56.287 0.147 0.000 1.004 92 K CB -0.162 32.425 32.500 0.146 0.000 0.798 92 K HN 0.544 nan 8.250 nan 0.000 0.495 93 L N 0.066 121.339 121.223 0.084 0.000 2.145 93 L HA 0.126 4.466 4.340 -0.000 0.000 0.201 93 L C 1.755 178.629 176.870 0.008 0.000 1.075 93 L CA 1.271 56.129 54.840 0.030 0.000 0.773 93 L CB -0.733 41.357 42.059 0.053 0.000 0.936 93 L HN 0.155 nan 8.230 nan 0.000 0.451 94 F N 0.468 120.379 119.950 -0.066 0.000 2.095 94 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 94 F C 2.188 177.928 175.800 -0.100 0.000 1.104 94 F CA 2.166 60.124 58.000 -0.071 0.000 1.232 94 F CB -0.212 38.758 39.000 -0.050 0.000 0.987 94 F HN 0.090 nan 8.300 nan 0.000 0.475 95 I N -0.944 119.661 120.570 0.059 0.000 2.179 95 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 95 I C 2.808 178.748 176.117 -0.295 0.000 1.088 95 I CA 1.284 62.550 61.300 -0.058 0.000 1.357 95 I CB -0.817 37.217 38.000 0.057 0.000 1.051 95 I HN 0.369 nan 8.210 nan 0.000 0.409 96 c N 1.405 119.673 118.600 -0.553 0.000 2.413 96 c HA -0.172 4.398 4.570 -0.000 0.000 0.277 96 c C 2.718 176.475 174.090 -0.555 0.000 1.265 96 c CA 1.374 57.054 56.329 -1.081 0.000 1.752 96 c CB -1.364 40.590 42.510 -0.928 0.000 1.998 96 c HN 0.504 nan 8.230 nan 0.000 0.489 97 N N -0.000 118.473 118.700 -0.377 0.000 2.216 97 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 97 N C 1.775 177.100 175.510 -0.308 0.000 1.017 97 N CA 1.679 54.544 53.050 -0.308 0.000 0.861 97 N CB -0.685 37.624 38.487 -0.296 0.000 0.986 97 N HN 0.583 nan 8.380 nan 0.000 0.428 98 c N 1.244 119.634 118.600 -0.350 0.000 2.398 98 c HA -0.128 4.442 4.570 -0.000 0.000 0.276 98 c C 2.206 176.213 174.090 -0.139 0.000 1.222 98 c CA 0.639 56.818 56.329 -0.250 0.000 1.746 98 c CB -0.824 41.594 42.510 -0.153 0.000 2.039 98 c HN 0.444 nan 8.230 nan 0.000 0.470 99 D N -0.317 119.986 120.400 -0.162 0.000 2.144 99 D HA -0.090 4.549 4.640 -0.000 0.000 0.200 99 D C 2.269 178.505 176.300 -0.107 0.000 0.978 99 D CA 0.790 54.680 54.000 -0.184 0.000 0.833 99 D CB -0.509 40.273 40.800 -0.030 0.000 0.961 99 D HN 0.508 nan 8.370 nan 0.000 0.470 100 R N 0.381 120.773 120.500 -0.181 0.000 2.070 100 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 100 R C 1.962 178.167 176.300 -0.158 0.000 1.137 100 R CA 1.724 57.727 56.100 -0.161 0.000 0.945 100 R CB -0.361 29.841 30.300 -0.163 0.000 0.845 100 R HN 0.010 nan 8.270 nan 0.000 0.430 101 T N 0.674 115.131 114.554 -0.163 0.000 2.720 101 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 101 T C 1.758 176.352 174.700 -0.177 0.000 1.037 101 T CA 1.469 63.481 62.100 -0.147 0.000 1.144 101 T CB -0.307 68.477 68.868 -0.140 0.000 0.864 101 T HN 0.501 nan 8.240 nan 0.000 0.444 102 A N 1.253 123.930 122.820 -0.238 0.000 1.898 102 A HA 0.240 4.560 4.320 -0.000 0.000 0.216 102 A C 2.639 179.774 177.584 -0.747 0.000 1.181 102 A CA 1.671 53.444 52.037 -0.441 0.000 0.620 102 A CB -1.030 17.581 19.000 -0.649 0.000 0.819 102 A HN 0.501 nan 8.150 nan 0.000 0.442 103 A N -0.639 121.853 122.820 -0.547 0.000 1.972 103 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 103 A C 2.216 179.612 177.584 -0.313 0.000 1.169 103 A CA 1.758 53.458 52.037 -0.560 0.000 0.635 103 A CB -0.497 18.295 19.000 -0.348 0.000 0.810 103 A HN 0.537 nan 8.150 nan 0.000 0.446 104 M N -1.781 117.697 119.600 -0.204 0.000 2.288 104 M HA -0.078 4.402 4.480 -0.000 0.000 0.266 104 M C 2.388 178.651 176.300 -0.062 0.000 1.072 104 M CA 0.915 56.152 55.300 -0.106 0.000 1.132 104 M CB -0.445 32.105 32.600 -0.083 0.000 1.386 104 M HN 0.627 nan 8.290 nan 0.000 0.432 105 c N 0.363 118.921 118.600 -0.070 0.000 2.462 105 c HA -0.156 4.414 4.570 -0.000 0.000 0.278 105 c C 2.612 176.781 174.090 0.132 0.000 1.253 105 c CA 0.706 57.049 56.329 0.023 0.000 1.713 105 c CB -0.908 41.623 42.510 0.035 0.000 2.049 105 c HN 0.461 nan 8.230 nan 0.000 0.477 106 F N 1.942 121.784 119.950 -0.179 0.000 2.115 106 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 106 F C 2.626 178.362 175.800 -0.106 0.000 1.092 106 F CA 1.484 59.339 58.000 -0.242 0.000 1.245 106 F CB -1.615 37.015 39.000 -0.618 0.000 0.995 106 F HN 0.333 nan 8.300 nan 0.000 0.481 107 A N -0.334 122.545 122.820 0.098 0.000 1.930 107 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 107 A C 2.218 179.837 177.584 0.058 0.000 1.175 107 A CA 1.446 53.523 52.037 0.066 0.000 0.627 107 A CB -0.541 18.468 19.000 0.015 0.000 0.815 107 A HN 0.374 nan 8.150 nan 0.000 0.443 108 K N -0.345 120.083 120.400 0.046 0.000 2.305 108 K HA 0.239 4.559 4.320 -0.000 0.000 0.199 108 K C 0.807 177.434 176.600 0.045 0.000 1.047 108 K CA 0.470 56.778 56.287 0.036 0.000 0.976 108 K CB -0.115 32.398 32.500 0.021 0.000 0.765 108 K HN 0.427 nan 8.250 nan 0.000 0.474 109 A N 2.665 125.521 122.820 0.060 0.000 2.316 109 A HA 0.373 4.693 4.320 -0.000 0.000 0.284 109 A C -2.423 175.202 177.584 0.068 0.000 1.115 109 A CA -1.483 50.586 52.037 0.054 0.000 0.812 109 A CB 0.116 19.141 19.000 0.042 0.000 1.064 109 A HN -0.077 nan 8.150 nan 0.000 0.489 110 P HA 0.197 nan 4.420 nan 0.000 0.271 110 P C -1.203 176.147 177.300 0.084 0.000 1.218 110 P CA 0.279 63.421 63.100 0.070 0.000 0.780 110 P CB 0.212 31.938 31.700 0.044 0.000 0.901 111 Y N 2.290 122.585 120.300 -0.009 0.000 2.328 111 Y HA 0.385 4.935 4.550 0.000 0.000 0.337 111 Y C -0.204 175.715 175.900 0.032 0.000 1.008 111 Y CA -0.562 57.520 58.100 -0.030 0.000 1.129 111 Y CB 0.819 39.233 38.460 -0.076 0.000 1.185 111 Y HN 0.261 nan 8.280 nan 0.000 0.476 112 N N 5.321 123.832 118.700 -0.315 0.000 2.699 112 N HA 0.114 4.854 4.740 -0.000 0.000 0.232 112 N C 0.484 175.786 175.510 -0.346 0.000 1.027 112 N CA -0.239 52.630 53.050 -0.302 0.000 0.920 112 N CB 0.644 38.831 38.487 -0.499 0.000 1.148 112 N HN 0.653 nan 8.380 nan 0.000 0.509 113 E N 0.970 121.103 120.200 -0.112 0.000 2.233 113 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 113 E C 1.296 177.868 176.600 -0.048 0.000 1.004 113 E CA 1.019 57.449 56.400 0.051 0.000 0.819 113 E CB -0.039 29.735 29.700 0.124 0.000 0.738 113 E HN 0.638 nan 8.360 nan 0.000 0.478 114 A N 0.255 122.963 122.820 -0.186 0.000 2.014 114 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 114 A C 1.719 179.313 177.584 0.017 0.000 1.163 114 A CA 0.649 52.611 52.037 -0.125 0.000 0.652 114 A CB -0.612 18.264 19.000 -0.207 0.000 0.808 114 A HN 0.335 nan 8.150 nan 0.000 0.449 115 Y N -0.780 119.368 120.300 -0.253 0.000 2.490 115 Y HA 0.062 4.612 4.550 0.000 0.000 0.281 115 Y C 0.984 176.527 175.900 -0.594 0.000 1.174 115 Y CA -0.584 57.236 58.100 -0.467 0.000 1.295 115 Y CB 0.048 37.953 38.460 -0.925 0.000 1.062 115 Y HN 0.270 nan 8.280 nan 0.000 0.522 116 N N 0.572 119.143 118.700 -0.216 0.000 2.525 116 N HA -0.017 4.723 4.740 -0.000 0.000 0.271 116 N C -0.488 175.047 175.510 0.041 0.000 1.194 116 N CA 0.207 53.190 53.050 -0.112 0.000 0.964 116 N CB 0.018 38.538 38.487 0.055 0.000 1.126 116 N HN 0.265 nan 8.380 nan 0.000 0.452 117 H N -0.370 118.749 119.070 0.081 0.000 2.756 117 H HA -0.222 4.334 4.556 -0.000 0.000 0.315 117 H C -0.628 174.736 175.328 0.061 0.000 1.210 117 H CA 0.478 56.565 56.048 0.066 0.000 1.150 117 H CB -1.886 27.901 29.762 0.041 0.000 1.463 117 H HN 0.361 nan 8.280 nan 0.000 0.427 118 F N 1.169 121.101 119.950 -0.028 0.000 2.506 118 F HA 0.048 4.574 4.527 -0.000 0.000 0.351 118 F C 1.741 177.521 175.800 -0.033 0.000 1.136 118 F CA 0.567 58.529 58.000 -0.063 0.000 1.298 118 F CB 0.426 39.330 39.000 -0.160 0.000 1.145 118 F HN 0.357 nan 8.300 nan 0.000 0.593 119 N N 2.457 120.659 118.700 -0.829 0.000 2.061 119 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 119 N C 0.929 176.281 175.510 -0.264 0.000 1.030 119 N CA 1.782 54.527 53.050 -0.508 0.000 0.856 119 N CB -0.002 38.128 38.487 -0.595 0.000 1.023 119 N HN 0.717 nan 8.380 nan 0.000 0.424 120 R N -1.900 118.481 120.500 -0.198 0.000 3.733 120 R HA -0.234 4.106 4.340 -0.000 0.000 0.375 120 R C 1.281 177.570 176.300 -0.018 0.000 0.588 120 R CA 1.748 57.867 56.100 0.032 0.000 1.567 120 R CB -1.531 28.784 30.300 0.026 0.000 1.933 120 R HN 0.502 nan 8.270 nan 0.000 0.396 121 Q N 0.821 120.575 119.800 -0.077 0.000 2.437 121 Q HA 0.045 4.385 4.340 -0.000 0.000 0.210 121 Q C 1.691 177.665 176.000 -0.043 0.000 0.972 121 Q CA 0.886 56.656 55.803 -0.055 0.000 0.903 121 Q CB 0.025 28.722 28.738 -0.067 0.000 0.967 121 Q HN 0.481 nan 8.270 nan 0.000 0.486 122 L N -1.114 120.079 121.223 -0.051 0.000 2.592 122 L HA 0.051 4.391 4.340 -0.000 0.000 0.227 122 L C 1.131 178.062 176.870 0.101 0.000 1.127 122 L CA -0.304 54.540 54.840 0.006 0.000 0.884 122 L CB 0.339 42.373 42.059 -0.043 0.000 1.065 122 L HN 0.220 nan 8.230 nan 0.000 0.457 123 c N 0.147 118.805 118.600 0.098 0.000 2.578 123 c HA 0.103 4.673 4.570 -0.000 0.000 0.285 123 c C 1.439 175.554 174.090 0.042 0.000 1.297 123 c CA -0.347 56.032 56.329 0.083 0.000 1.690 123 c CB -1.517 41.022 42.510 0.047 0.000 1.773 123 c HN 0.313 nan 8.230 nan 0.000 0.594 124 K N 0.000 120.419 120.400 0.031 0.000 2.780 124 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 124 K CA 0.000 56.300 56.287 0.022 0.000 0.838 124 K CB 0.000 32.507 32.500 0.011 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543